lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(NC(=O)c3ccccc3)ccc21
InChIKey: DENPNXDAJOUNRS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.51, ALogP 3.89, HBA 5, HBD 3, PSA 100.67, QED 0.41
Compound (SMILES): CCOC(=O)CCC(=O)Nc1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: NFDSFSRYJVNLCI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 454.53, ALogP 2.92, HBA 7, HBD 3, PSA 126.97, QED 0.3
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(NC(=O)CCC(=O)O)ccc21
InChIKey: UTTIMXNRMSCOLR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 426.47, ALogP 2.44, HBA 6, HBD 4, PSA 137.97, QED 0.38
Compound (SMILES): OC1(c2ccc(-c3nc4ccccc4s3)cc2)CN2CCCCC2CO1
InChIKey: ZTONOAATDZXAON-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.49, ALogP 3.99, HBA 5, HBD 1, PSA 45.59, QED 0.74
Compound (SMILES): CN1CCOC(O)(c2ccc(-c3ccccc3F)cc2)C1
InChIKey: AOWQDBSTURJZNA-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.33, ALogP 2.6, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CC(O)(c2ccc(-c3ccccc3F)cc2)OC2CCCCC21
InChIKey: DVRJPNBGRUZGDS-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 341.43, ALogP 3.91, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): OC1(c2ccc(-c3ccccc3F)cc2)CN2CCCCC2CO1
InChIKey: DBVDXUCLXQNGAT-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.4, ALogP 3.52, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CCOC(O)(c2ccc(-c3ccc(Cl)cc3)cc2)C1
InChIKey: DVIGLLVDYXKLEU-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.79, ALogP 3.11, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CN1CC(O)(c2ccc(-c3ccc(Cl)cc3)cc2)OC2CCCCC21
InChIKey: LRFSPZSJAZEPES-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.88, ALogP 4.43, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): CC(C)C(C)Nc1cc(-c2[nH]c(SCCO)nc2-c2ccc(F)cc2)ccn1
InChIKey: WWSBAAXRYHTMOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.52, ALogP 4.82, HBA 5, HBD 3, PSA 73.83, QED 0.47
Compound (SMILES): COC(=O)CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)C(C)C)c2)[nH]1
InChIKey: ZBTSCOUWXOOHDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 428.53, ALogP 5, HBA 6, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c(SCCO)nc2-c2ccc(F)cc2)ccn1
InChIKey: CBARWUOICURKFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 372.47, ALogP 4.18, HBA 5, HBD 3, PSA 73.83, QED 0.54
Compound (SMILES): OCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)[nH]1
InChIKey: GFSPCTUKPXPJKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.51, ALogP 3.95, HBA 6, HBD 3, PSA 83.06, QED 0.51
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)sc(N)c1C(N)=O
InChIKey: HUXCUBHSRXMRRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.33, ALogP 1.99, HBA 4, HBD 3, PSA 98.21, QED 0.8
Compound (SMILES): CCOC(=O)c1cn[nH]c1N
InChIKey: YPXGHKWOJXQLQU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 155.16, ALogP 0.17, HBA 4, HBD 2, PSA 81, QED 0.6
Compound (SMILES): Nc1ccccc1C(=O)NC1CCCCNC1=O
InChIKey: LPKBXZPNZBXSNO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.3, ALogP 0.67, HBA 3, HBD 3, PSA 84.22, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2cc(Nc3cccc(O)c3)c3nonc3c2[N+](=O)[O-])c(O)c1
InChIKey: HFBWRVRWOWDQHQ-UHFFFAOYSA-N
Target: ATP phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN1
Assay: Inhibition of Mycobacterium tuberculosis HisG assessed as phosphoribosyl ATP production by spectrophotometry
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.33, ALogP 3.94, HBA 11, HBD 4, PSA 189.72, QED 0.2
Compound (SMILES): CCOC(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: NZILSSCNFHBUCO-UHFFFAOYSA-N
Target: ATP phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN1
Assay: Inhibition of Mycobacterium tuberculosis HisG assessed as phosphoribosyl ATP production by spectrophotometry
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 295.28, ALogP 1.71, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOCOC2)cc1
InChIKey: LEJNWIFUYPPOMU-DMTNHVFBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 550.67, ALogP 2.8, HBA 8, HBD 2, PSA 123.63, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCCCOC2)cc1
InChIKey: NDYGPGKFUUCKOT-FXVJXKIMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 548.7, ALogP 3.61, HBA 7, HBD 2, PSA 114.4, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCCOCC2)cc1
InChIKey: NUZLDHGOBUOVBV-DOEKTCAHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 548.7, ALogP 3.61, HBA 7, HBD 2, PSA 114.4, QED 0.42
Compound (SMILES): O=CNc1cc(C(O)CNCCCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O
InChIKey: RYVVFUHRFAJPCC-NDIYSDBASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04274
Assay: Displacement of [125I](-)-iodopindolol from adrenergic beta2 receptor in Syrian hamster DDT1 MF2 cells
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 545.6, ALogP 0.01, HBA 13, HBD 8, PSA 207.14, QED 0.07
Compound (SMILES): O=CNc1cc(C(O)CNCCOCCOCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O
InChIKey: WOQFITNYMZQCRI-NDIYSDBASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04274
Assay: Displacement of [125I](-)-iodopindolol from adrenergic beta2 receptor in Syrian hamster DDT1 MF2 cells
Measurement: Ki = 2296 nM (pChEMBL 5.639999866485596)
Descriptors: MW 577.6, ALogP -1.52, HBA 15, HBD 8, PSA 225.6, QED 0.05
Compound (SMILES): CC(C)CNc1cc(/C=C/c2ccccc2)nc(NCC(C)C)n1
InChIKey: TWHWYSFOXCTYIS-ZHACJKMWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 324.47, ALogP 4.78, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIKey: PTRAWPOMIAVCDX-HCLMJZEPSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.68, ALogP 5.66, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)[C@H]1CCc2nc(N)sc2C1
InChIKey: ZIWNVFRTTBQUSJ-NRFANRHFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 436.63, ALogP 4.66, HBA 5, HBD 2, PSA 71.25, QED 0.48
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC(C)(C)C)s1
InChIKey: NFIWLNMDHVXQJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 541.55, ALogP 6.99, HBA 5, HBD 1, PSA 50.16, QED 0.36
Compound (SMILES): Cc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: NAJCJNKRIQETEO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 207.25, ALogP 2.53, HBA 4, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: JLQIQGSTZQRJFN-QKFVEJEJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.49, ALogP 2.56, HBA 6, HBD 0, PSA 89.98, QED 0.52
Compound (SMILES): CC(C)CNc1cc(CCc2ccccc2)nc(NCC(C)C)n1
InChIKey: JXICFBPVMKMPAU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 326.49, ALogP 4.4, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12
InChIKey: DDGLNIWIQWQIKI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 421.5, ALogP 5.35, HBA 4, HBD 1, PSA 96.31, QED 0.21
Compound (SMILES): CC(C)CNc1cc(CCc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: NZSOCGCVTLRCCI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.51, ALogP 4.94, HBA 4, HBD 2, PSA 49.84, QED 0.57
Compound (SMILES): CCOC(=O)C(O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: DSEATYLBKDNYNP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.5, ALogP 3.45, HBA 6, HBD 1, PSA 85.6, QED 0.63
Compound (SMILES): CC(C)CCc1cc(NCc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: HEIDJEFGBUXABK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 360.5, ALogP 5.29, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): OC1(c2ccc(-c3ccc(Cl)cc3)cc2)CN2CCCCC2CO1
InChIKey: WPRGWNSLSGTMRS-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 343.85, ALogP 4.04, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CC(C)CCc1cc(NCC(C)C)nc(NCc2ccccc2)n1
InChIKey: CHSZLIPRBWRPMR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 326.49, ALogP 4.75, HBA 4, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): CCc1cc(NCC(C)C)nc(NCC(C)C)n1
InChIKey: MQGNVQNFJZWUAO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 250.39, ALogP 3.17, HBA 4, HBD 2, PSA 49.84, QED 0.78
Compound (SMILES): CC(C)CCc1cc(NCC(C)C)nc(NCc2cccc3ccccc23)n1
InChIKey: VRWKGVWAPRTECK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 376.55, ALogP 5.9, HBA 4, HBD 2, PSA 49.84, QED 0.49
Compound (SMILES): c1ccc(Cc2cc3ccccc3cc2-c2cccnc2)cc1
InChIKey: RPMMFOVAHREENB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 295.38, ALogP 5.49, HBA 1, HBD 0, PSA 12.89, QED 0.49
Compound (SMILES): CC(C)CNc1cc(CCc2cccc3ccccc23)nc(NCc2cccc3ccccc23)n1
InChIKey: YTPZHZBEMLHUBF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.63, ALogP 7.25, HBA 4, HBD 2, PSA 49.84, QED 0.24
Compound (SMILES): OCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H]3CC[C@H](O)CC3)c2)[nH]1
InChIKey: JMQNHGKKBOQGNS-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.53, ALogP 4.08, HBA 6, HBD 4, PSA 94.06, QED 0.42
Compound (SMILES): CC(C)CNc1cc(NCC(C)C)nc(NCC(C)C)n1
InChIKey: HVZSNANIMUMCPH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 293.46, ALogP 3.68, HBA 5, HBD 3, PSA 61.87, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2CCCCCC2)cc1
InChIKey: IZHOPUUPGTUJKC-WUFINQPMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 546.73, ALogP 4.76, HBA 6, HBD 2, PSA 105.17, QED 0.37
Compound (SMILES): CC(C)CNc1nc(CCc2cccc3ccccc23)cc(N(C)CC(C)C)n1
InChIKey: JCTTXRHAVWZMKY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 390.58, ALogP 5.58, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QKVIHOUAEYBMIJ-OPXMRZJTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 490.72, ALogP 5.83, HBA 5, HBD 2, PSA 71.25, QED 0.42
Compound (SMILES): CCCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: XLKUVKBPRSKDBI-MZBJOSPHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from D2 receptor in Sprague-Dawley rat caudate-putamen
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 504.74, ALogP 6.22, HBA 5, HBD 2, PSA 71.25, QED 0.36
Compound (SMILES): CC(C)CCN(CC[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: OLVLMWXYVZNIPP-CAVYSCNFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 518.77, ALogP 6.46, HBA 5, HBD 2, PSA 71.25, QED 0.34
Compound (SMILES): COc1ccc(-c2csc(C)n2)cc1OC
InChIKey: VVVWTJUBHPSWNO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.31, ALogP 3.14, HBA 4, HBD 0, PSA 31.35, QED 0.82
Compound (SMILES): CC(C)CNc1cc(/C=C/c2ccccc2)nc(NCc2ccccc2)n1
InChIKey: VGYFDFRFGHHCDA-BUHFOSPRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 358.49, ALogP 5.33, HBA 4, HBD 2, PSA 49.84, QED 0.57
Compound (SMILES): CC(C)CNc1nc(/C=C/c2ccccc2)cc(NCc2ccccc2)n1
InChIKey: UBRMVBAUNIEZDA-BUHFOSPRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 358.49, ALogP 5.33, HBA 4, HBD 2, PSA 49.84, QED 0.57
Compound (SMILES): CC(C)CNc1nc(CCc2ccccc2)cc(NCc2ccccc2)n1
InChIKey: CRPOCJZOZPVALN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.51, ALogP 4.94, HBA 4, HBD 2, PSA 49.84, QED 0.57
Compound (SMILES): CC(C)CNc1cc(CCc2cccc3ccccc23)nc(NCC(C)C)n1
InChIKey: MEFRADRLYQAJDU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.55, ALogP 5.55, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): CC(C)CCc1cc(NCc2ccccc2)nc(NCC(C)C)n1
InChIKey: WWRVFAADJGIWGG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 326.49, ALogP 4.75, HBA 4, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): CC(C)CCc1cc(NCc2cccc3ccccc23)nc(NCC(C)C)n1
InChIKey: OIKFWEQKOGHLBH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 376.55, ALogP 5.9, HBA 4, HBD 2, PSA 49.84, QED 0.49
Compound (SMILES): CC(C)CNc1cc(NCC(C)C)nc(Cl)n1
InChIKey: ZBTQILQCSFZERZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 256.78, ALogP 3.27, HBA 4, HBD 2, PSA 49.84, QED 0.77
Compound (SMILES): CC(C)CNc1cc(NCc2ccccc2)nc(NCC(C)C)n1
InChIKey: ZOQDUFOUNDLFCC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 327.48, ALogP 4.22, HBA 5, HBD 3, PSA 61.87, QED 0.64
Compound (SMILES): CC(C)CCc1cc(NCC(C)C)nc(N(C)CC(C)C)n1
InChIKey: NSKAIYJKIKEZIG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 306.5, ALogP 4.23, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CC(C)CNc1nc(CCc2ccccc2)cc(N(C)CC(C)C)n1
InChIKey: ITCWMUJOITWVFO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 340.51, ALogP 4.42, HBA 4, HBD 1, PSA 41.05, QED 0.73
Compound (SMILES): CC(C)CCc1cc(NCC(C)C)nc(OCC(C)C)n1
InChIKey: NVVYPTVERJXDIN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 293.46, ALogP 4.17, HBA 4, HBD 1, PSA 47.04, QED 0.74
Compound (SMILES): N=C(N)N/N=C/C1=C(Cl)c2ccccc2CC1
InChIKey: OOCGRYVVXPBNID-FRKPEAEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of steroid receptor coactivator interaction in african green monkey COS7 cells by mammalian 2 hybrid assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 248.72, ALogP 2.05, HBA 2, HBD 3, PSA 74.26, QED 0.43
Compound (SMILES): Nc1nc2c(s1)C[C@@H](N(CCC1CCCCC1)CC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)CC2
InChIKey: QCKRGEPENASGES-ARVREXMNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 558.84, ALogP 7.39, HBA 5, HBD 2, PSA 71.25, QED 0.29
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NCC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)CC2
InChIKey: NAJAFAGBGXSZLZ-HSQYWUDLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 448.64, ALogP 4.7, HBA 5, HBD 3, PSA 80.04, QED 0.51
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2cc3ccccc3o2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: WTWMPEGOAVNGOY-JBACZVJFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 480.68, ALogP 5.42, HBA 6, HBD 2, PSA 84.39, QED 0.45
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c2ccccc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: VEYJQJYLFDMMTQ-BUWVWOCESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 466.7, ALogP 5.07, HBA 5, HBD 2, PSA 71.25, QED 0.51
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CC2)s1
InChIKey: PZSBYWQVUJSNFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 499.47, ALogP 6.11, HBA 5, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CC2)s1
InChIKey: MFHVXZORFVWLAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 525.51, ALogP 6.35, HBA 5, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCC2)s1
InChIKey: KZZWGXVRXBWXJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 527.52, ALogP 6.89, HBA 5, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCC2)s1
InChIKey: QAEWAHLAMDQNLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 553.56, ALogP 7.13, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIKey: SJCLHSFAQZIWIL-WBVHZDCISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 389.43, ALogP 1.85, HBA 6, HBD 0, PSA 89.98, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccccc1
InChIKey: KJSDVSGSFRRLSV-WBVHZDCISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 423.87, ALogP 2.5, HBA 6, HBD 0, PSA 89.98, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1S(=O)(=O)c1ccccc1
InChIKey: BPAHUPZKRPSBLZ-QAPCUYQASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 439.51, ALogP 1.71, HBA 7, HBD 0, PSA 107.05, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIKey: FUMDVFPNMVYFGP-PBHICJAKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 425.48, ALogP 1.4, HBA 7, HBD 0, PSA 107.05, QED 0.51
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1S(=O)(=O)c1ccccc1
InChIKey: FJLFUVJPVRWTDL-PWSUYJOCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.41, ALogP -0.03, HBA 7, HBD 0, PSA 107.05, QED 0.53
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12
InChIKey: XUNMBICMEBGIRO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 477.61, ALogP 6.92, HBA 4, HBD 1, PSA 96.31, QED 0.09
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12
InChIKey: QCJZFQGVELXWGI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 416.44, ALogP 5.69, HBA 2, HBD 1, PSA 53.17, QED 0.4
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12
InChIKey: MYIVZLOUKISVMM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 444.5, ALogP 6.47, HBA 2, HBD 1, PSA 53.17, QED 0.3
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12
InChIKey: ULPJVYLJBBWKTQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 500.61, ALogP 8.03, HBA 2, HBD 1, PSA 53.17, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1ccc2ccccc2c1
InChIKey: VYVVOKKLVHYYQD-SDHOMARFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 568.72, ALogP 0.63, HBA 7, HBD 8, PSA 218.31, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)/C=C/c1ccccc1
InChIKey: KSBWCWPYOHNRDB-DFSKWLJZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 544.7, ALogP -0.13, HBA 7, HBD 8, PSA 218.31, QED 0.04
Compound (SMILES): CCOC(=O)[C@@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: DSEATYLBKDNYNP-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.5, ALogP 3.45, HBA 6, HBD 1, PSA 85.6, QED 0.63
Compound (SMILES): CCOC(=O)[C@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: DSEATYLBKDNYNP-OAQYLSRUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.5, ALogP 3.45, HBA 6, HBD 1, PSA 85.6, QED 0.63
Compound (SMILES): CCOC(=O)C(O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: QMMAGKWGLWQMID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.49, ALogP 3.59, HBA 6, HBD 1, PSA 85.6, QED 0.6
Compound (SMILES): CCOC(=O)[C@@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: QMMAGKWGLWQMID-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.49, ALogP 3.59, HBA 6, HBD 1, PSA 85.6, QED 0.6
Compound (SMILES): CN1CCOC(O)(c2ccc(-c3ccc(Br)cc3)cc2)C1
InChIKey: NALOOEVGTGAOHW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 348.24, ALogP 3.22, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CN1CC(O)(c2ccc(-c3ccc(Br)cc3)cc2)OC2CCCCC21
InChIKey: CFDRWKHPJHJISG-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.33, ALogP 4.53, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): OC1(c2ccc(-c3ccc(Br)cc3)cc2)CN2CCCCC2CO1
InChIKey: IFRLXVCJEQULMZ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.31, ALogP 4.15, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CN1CCOC(O)(c2ccc(-c3ccc(F)cc3)cc2)C1
InChIKey: CEPSRYUIZLWMHN-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 287.33, ALogP 2.6, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CC(O)(c2ccc(-c3ccc(F)cc3)cc2)OC2CCCCC21
InChIKey: ACXMYGZDRUPYQF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.43, ALogP 3.91, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): OC1(c2ccc(-c3ccc(F)cc3)cc2)CN2CCCCC2CO1
InChIKey: QYZRXDDFXNRNLE-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.4, ALogP 3.52, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc2cc(-c3cccnc3)c(Cc3ccccc3)cc2c1
InChIKey: OXCXOWFIXPOTGG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 325.41, ALogP 5.5, HBA 2, HBD 0, PSA 22.12, QED 0.49
Compound (SMILES): COc1ccc(Cc2cc3ccccc3cc2-c2cccnc2)cc1
InChIKey: GOGQHVZGANJJDF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 325.41, ALogP 5.5, HBA 2, HBD 0, PSA 22.12, QED 0.49
Compound (SMILES): N#Cc1ccc(Cc2cc3ccccc3cc2-c2cccnc2)cc1
InChIKey: LVDYKSOHCUGWHR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 320.4, ALogP 5.36, HBA 2, HBD 0, PSA 36.68, QED 0.51
Compound (SMILES): COC(=O)CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)c3ccccc3)c2)[nH]1
InChIKey: ACMGPDQAZWGVDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 462.55, ALogP 5.72, HBA 6, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): CC(Nc1cc(-c2[nH]c(SCC(=O)O)nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: KVOQSCQRKSCYNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 448.52, ALogP 5.63, HBA 5, HBD 3, PSA 90.9, QED 0.3
Compound (SMILES): CCOP(=O)(CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)c3ccccc3)c2)[nH]1)OCC
InChIKey: AZXQUHLBEZBKJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 540.6, ALogP 7.77, HBA 7, HBD 2, PSA 89.13, QED 0.14
Compound (SMILES): COC(=O)CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)C)c2)[nH]1
InChIKey: WWEFMDIBKWFKNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.48, ALogP 4.36, HBA 6, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2cccc(Br)c2)cc1OC
InChIKey: UBTYCNQJENOQFV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 410.27, ALogP 5.14, HBA 5, HBD 1, PSA 67.17, QED 0.63
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccccc2)cc1OC
InChIKey: HADPGAPRUBRVBB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.38, ALogP 4.38, HBA 5, HBD 1, PSA 67.17, QED 0.75
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2cccc(Cl)c2)cc1OC
InChIKey: RNUFKODPSCMDIU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 365.82, ALogP 5.03, HBA 5, HBD 1, PSA 67.17, QED 0.69
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2cccc(F)c2)cc1OC
InChIKey: RDARYXGEOGWBIH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.37, ALogP 4.52, HBA 5, HBD 1, PSA 67.17, QED 0.73
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2cccc(Oc3ccccc3)c2)cc1OC
InChIKey: KERSBDKYDOSALI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.47, ALogP 6.17, HBA 6, HBD 1, PSA 76.4, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCOC2)cc1
InChIKey: WJOVSXDCDUIEBO-LOSJGSFVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 536.65, ALogP 2.41, HBA 8, HBD 2, PSA 123.63, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCCOCCOC2)cc1
InChIKey: POLWJEHKFDQFDZ-WUFINQPMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 594.73, ALogP 2.47, HBA 9, HBD 2, PSA 132.86, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCCOCCOCCOC2)cc1
InChIKey: GIMVBMLYXOBVGH-XZWHSSHBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 638.78, ALogP 2.49, HBA 10, HBD 2, PSA 142.09, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCCOCOCCOC2)cc1
InChIKey: IMNORLPANFVGMK-URLMMPGGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 624.75, ALogP 2.45, HBA 10, HBD 2, PSA 142.09, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCCS(=O)(=O)CCOC2)cc1
InChIKey: RSIZVCJHRDDDBO-WUFINQPMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 642.79, ALogP 1.87, HBA 10, HBD 2, PSA 157.77, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCCN(C)CCOC2)cc1
InChIKey: VRPYTXIQAZYPAK-URLMMPGGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 607.77, ALogP 2.39, HBA 9, HBD 2, PSA 126.87, QED 0.37
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCCC2)s1
InChIKey: RWYPKJWNXKZUNI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 541.55, ALogP 7.28, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCCC2)s1
InChIKey: UVLAMOAOUZDNJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 567.59, ALogP 7.52, HBA 5, HBD 1, PSA 50.16, QED 0.33
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCc2ccccc2)s1
InChIKey: LLWJMTCYPFQWGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 563.55, ALogP 7.33, HBA 5, HBD 1, PSA 50.16, QED 0.25
Compound (SMILES): COCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: GAGOJPYNDDUOKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 503.46, ALogP 5.34, HBA 6, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIKey: UYJOQDJNVXQEPP-NYQNCTAXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 415.47, ALogP 2.25, HBA 6, HBD 0, PSA 89.98, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(C)(=O)=O
InChIKey: NRJRPHNKSXXZCS-NEPJUHHUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 327.36, ALogP 0.42, HBA 6, HBD 0, PSA 89.98, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(C)(=O)=O
InChIKey: JZHCWZUFJUJXAM-NEPJUHHUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 361.8, ALogP 1.07, HBA 6, HBD 0, PSA 89.98, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1S(C)(=O)=O
InChIKey: OQMZPGBWBMCCID-YPMHNXCESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 68900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 377.44, ALogP 0.28, HBA 7, HBD 0, PSA 107.05, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(C)(=O)=O
InChIKey: BIVYXAUUGLCTSW-PWSUYJOCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.41, ALogP -0.03, HBA 7, HBD 0, PSA 107.05, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1S(C)(=O)=O
InChIKey: RGQFCXUQAZZQQE-RQJHMYQMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 301.34, ALogP -1.46, HBA 7, HBD 0, PSA 107.05, QED 0.46
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: YRPMKMASAGNATL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.44, ALogP 4.57, HBA 4, HBD 1, PSA 96.31, QED 0.26
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ZIUJNDVSAKRAPY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 421.5, ALogP 5.35, HBA 4, HBD 1, PSA 96.31, QED 0.21