lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: ZYZCGGRZINLQBL-GWRQVWKTSA-N
Target: Serine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P63151
Assay: Observed inhibition activity of the compounds against protein phosphatases 2A (PP2A)
Measurement: IC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 995.19, ALogP 0.83, HBA 11, HBD 11, PSA 340.64, QED 0.04
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: LNEPOXFFQSENCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](NCc4ccccc4)[C@@H](O)[C@@H](C)C2)C1)C(=O)c1c(OC)cccc1C3=O
InChIKey: NMDYEYAQYUCPJO-YXVHJZLZSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity for PKC-delta C1b
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 715.8, ALogP 4.24, HBA 12, HBD 5, PSA 188.92, QED 0.1
Compound (SMILES): C[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: BWNQBQAKVQVBHH-CZKBIPHFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Catalytic rate constant (Ki) for time-dependent inactivation of Cytochrome P450 19A1
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 298.43, ALogP 4.11, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCN1C(=O)C=CC1=O
InChIKey: HDFGOPSGAURCEO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 125.13, ALogP -0.07, HBA 2, HBD 0, PSA 37.38, QED 0.46
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GJNDXQBALKCYSZ-RYUDHWBXSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 264.32, ALogP 0.78, HBA 3, HBD 3, PSA 92.42, QED 0.71
Compound (SMILES): NCCCNC(=O)[C@H](CNCc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1
InChIKey: LEUXVEFDUIWOPN-VWLOTQADSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Tested for its binding affinity towards human recombinant Melanocortin 4 receptor by using radioligand binding assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 429.57, ALogP 3.03, HBA 4, HBD 5, PSA 94.97, QED 0.24
Compound (SMILES): NCCNC(=O)[C@H](CNCc1ccc2ccccc2c1)NCc1ccc2ccccc2c1
InChIKey: QZPYDAAHESFSIR-SANMLTNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Tested for its binding affinity towards human recombinant Melanocortin 4 receptor by using radioligand binding assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 426.56, ALogP 3.32, HBA 4, HBD 4, PSA 79.18, QED 0.31
Compound (SMILES): COc1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1
InChIKey: RDDJLUVPXZTDCT-QQSVUBKYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity for human gelatinase B (MMP-9)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 460.53, ALogP 3.19, HBA 5, HBD 4, PSA 107.89, QED 0.31
Compound (SMILES): N[C@H](CCC(=O)O)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
InChIKey: FDOQZTHOZSRANS-RUZDIDTESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.52, ALogP 4.71, HBA 3, HBD 2, PSA 83.63, QED 0.43
Compound (SMILES): CC1=NN(CCOc2ccc3ccccc3c2)C(=O)C1
InChIKey: ISBUYSPRIJRBKX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-LO isolated from guinea pig PMN
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 268.32, ALogP 2.83, HBA 3, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): O=C(O)CCCCCNC(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
InChIKey: AIQVHEKDZNMUKX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Tested for its binding affinity towards human recombinant Melanocortin 4 receptor by using radioligand binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.57, ALogP 6.35, HBA 2, HBD 2, PSA 69.64, QED 0.27
Compound (SMILES): C(#CCN1CCCC1)COC1=NOCC1
InChIKey: JBWNQBYECBRHET-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Muscarinic receptor M2 in rat heart using [3H]QNB (quinuclidinyl benzylate) radioligand as a M2 non-selective muscarinic receptor antagonist at a concentration of 0.12 nM
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 208.26, ALogP 0.84, HBA 4, HBD 0, PSA 34.06, QED 0.63
Compound (SMILES): O=C1CCON1CC#CCN1CCCC1
InChIKey: VMJSEWCRPGCNOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Muscarinic receptor M2 in rat heart using [3H]QNB (quinuclidinyl benzylate) radioligand as a M2 non-selective muscarinic receptor antagonist at a concentration of 0.12 nM
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 208.26, ALogP 0.25, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1ccccc1
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 179.17, ALogP 0.5, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: XDRYMKDFEDOLFX-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Homo sapiens
UniProt: P04271
Assay: Binding to holo-S100B protein
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): C[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: BWNQBQAKVQVBHH-LQVSISNVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Catalytic rate constant (Ki) for time-dependent inactivation of Cytochrome P450 19A1
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.43, ALogP 4.11, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: JRLOEMCOOZSCQP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.45, ALogP 5.43, HBA 3, HBD 1, PSA 42.35, QED 0.56
Compound (SMILES): O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XCMUCRMMVDSVEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Dissociation constant for binding to SH2 domain of Fyn protein kinase
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 224.17, ALogP 0.41, HBA 4, HBD 2, PSA 109.54, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIKey: XUGWUUDOWNZAGW-VDAHYXPESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Tested for inhibitory concentration against S-adenosyl-homocysteine hydrolase
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 263.26, ALogP -1.4, HBA 8, HBD 4, PSA 130.31, QED 0.49
Compound (SMILES): CC(C)c1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1
InChIKey: TVIRTWMMZYUJOB-INOCPDNRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity for human gelatinase B (MMP-9)
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 472.59, ALogP 4.31, HBA 4, HBD 4, PSA 98.66, QED 0.29
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)O)cc1
InChIKey: HSMNQINEKMPTIC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 194.19, ALogP 0.08, HBA 3, HBD 3, PSA 92.42, QED 0.59
Compound (SMILES): CC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: XCVPQQKZRNPVKM-NVQGEFCDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Catalytic rate constant (Ki) for time-dependent inactivation of Cytochrome P450 19A1
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 312.45, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CCCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: TYNLGMGANHYOFS-VPQTXNHLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Catalytic rate constant (Ki) for time-dependent inactivation of Cytochrome P450 19A1
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 340.51, ALogP 5.28, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CCCCNS(=O)(=O)c1ccccc1-c1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: BLYOONREWFOUNV-FIYSCABWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity for human gelatinase B (MMP-9)
Measurement: Ki = 3422 nM (pChEMBL 5.46999979019165)
Descriptors: MW 565.69, ALogP 3.26, HBA 6, HBD 5, PSA 144.83, QED 0.13
Compound (SMILES): CC(=O)N(CC(=O)O)c1ccccc1
InChIKey: SHXTZVXDUILKNY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 193.2, ALogP 1.12, HBA 2, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: ZDQSOHOQTUFQEM-NURRSENYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 792.02, ALogP 4.47, HBA 12, HBD 3, PSA 178.36, QED 0.2
Compound (SMILES): COc1ccc(C(=O)NCC(=O)O)cc1
InChIKey: SIEIOUWSTGWJGE-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 209.2, ALogP 0.51, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): N#CN1CC(CNC(=O)C2CCCCC2)C1
InChIKey: QFRLOVNUDLMMCT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 221.3, ALogP 1.1, HBA 3, HBD 1, PSA 56.13, QED 0.73
Compound (SMILES): CCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3
InChIKey: RYXXNZJDWSUNTN-BGERDNNASA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against chymotrypsinogen; Range 1-10 uM
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 543.64, ALogP 1.61, HBA 7, HBD 2, PSA 131.11, QED 0.34
Compound (SMILES): CCN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: NYRPMOIPQNHQBP-ZENAZSQFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.51, ALogP 1.32, HBA 6, HBD 1, PSA 102.01, QED 0.67
Compound (SMILES): N#CN1CC(CNS(=O)(=O)c2ccccc2)C1
InChIKey: UIOWYXXRERXCMP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 251.31, ALogP 0.38, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): N#CN1CC(CNC(=O)c2ccccc2)C1
InChIKey: HZJOEDHTKKTHRB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 215.26, ALogP 0.83, HBA 3, HBD 1, PSA 56.13, QED 0.76
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc(-c3ccccn3)s2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: PMYZWRMMIATWCB-PMCHYTPCSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against chymotrypsinogen; Range 1-10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 753.88, ALogP 1.91, HBA 11, HBD 3, PSA 190.17, QED 0.13
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2cc[nH]cc-2n1
InChIKey: YKDGUSPLRQPKMU-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity on Thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 427.51, ALogP 2.2, HBA 6, HBD 2, PSA 108.05, QED 0.51
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2ccccc2CO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: KRMDDILTPWLCKE-QQSVUBKYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity for human gelatinase B (MMP-9)
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 460.53, ALogP 2.67, HBA 5, HBD 5, PSA 118.89, QED 0.26
Compound (SMILES): N#CN1CCC1
InChIKey: VEYKJLZUWWNWAL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 82.11, ALogP 0.17, HBA 2, HBD 0, PSA 27.03, QED 0.39
Compound (SMILES): C[N+](C)(C)CC#CCN1OCCC1=O
InChIKey: VMJUMJZAOIVNNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Muscarinic receptor M2 in rat heart using [3H]QNB (quinuclidinyl benzylate) radioligand as a M2 non-selective muscarinic receptor antagonist at a concentration of 0.12 nM
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 197.26, ALogP -0.14, HBA 2, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: RMFBRTUWKVBHBU-SKCDSABHSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against chymotrypsinogen; Range 1-10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 670.77, ALogP 0.78, HBA 9, HBD 3, PSA 177.28, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: DLCYKLDSIUJNLE-COPCDDAFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 439.56, ALogP 3.22, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): N#CN1CCCC1CNC(=O)c1ccccc1
InChIKey: FOGFAEVNSYGOFG-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 229.28, ALogP 1.36, HBA 3, HBD 1, PSA 56.13, QED 0.8
Compound (SMILES): N[C@@]1(C(=O)O)CS[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: QBHIOYZCUZBIEN-MDASVERJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to displace [3H]LY-341,495 from recombinant human Metabotropic glutamate receptor 2 subtypes expressed in RGT cells.
Measurement: Ki = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 203.22, ALogP -0.79, HBA 4, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): CCCN(CCC)C1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): N=C(N)NCCCNCc1c[nH]c2ccccc12
InChIKey: MATURKKSYUGPNH-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 245.33, ALogP 1.13, HBA 2, HBD 5, PSA 89.72, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1
InChIKey: FPXJIRSUGPCTBC-QQSVUBKYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity for human gelatinase B (MMP-9)
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 523.61, ALogP 2.55, HBA 6, HBD 5, PSA 144.83, QED 0.22
Compound (SMILES): N#CN1CC(OCC2CCCCC2)C1
InChIKey: YQKMEJDAMLDEFV-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 194.28, ALogP 1.75, HBA 3, HBD 0, PSA 36.26, QED 0.64
Compound (SMILES): CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3
InChIKey: LFBZZHVSGAHQPP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.33, ALogP 2.77, HBA 5, HBD 1, PSA 69.2, QED 0.82
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: LNOUSIQMHQJZBP-WIOYSNFSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity for human gelatinase B (MMP-9)
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 460.53, ALogP 3.19, HBA 5, HBD 4, PSA 107.89, QED 0.31
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: YKDJPMMXYREXJX-NIDLKEISSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity for human gelatinase B (MMP-9)
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 498.54, ALogP 2.36, HBA 7, HBD 5, PSA 153.12, QED 0.18
Compound (SMILES): Cc1ccccc1-c1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: BDVACXGBIHLFIX-QQSVUBKYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity for human gelatinase B (MMP-9)
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 444.53, ALogP 3.49, HBA 4, HBD 4, PSA 98.66, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: SJDOMIRMMUGQQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 393.49, ALogP 2.89, HBA 5, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): N#CN1CC(OCc2ccccc2)C1
InChIKey: FYNJJNPBLZGHGM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 188.23, ALogP 1.37, HBA 3, HBD 0, PSA 36.26, QED 0.67
Compound (SMILES): CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIKey: HQMNCQVAMBCHCO-DJRRULDNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.49, ALogP 5.65, HBA 3, HBD 0, PSA 35.53, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(/C=C2\CCOC2=O)cc(C(C)(C)C)c1O
InChIKey: DFPYHQJPGCODSB-UKTHLTGXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 302.41, ALogP 4.32, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): CCN(C#N)CC
InChIKey: ZZTSQZQUWBFTAT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 98.15, ALogP 0.81, HBA 2, HBD 0, PSA 27.03, QED 0.38
Compound (SMILES): N#CN1CCCC1
InChIKey: QJRYYOWARFCJQZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 96.13, ALogP 0.56, HBA 2, HBD 0, PSA 27.03, QED 0.41
Compound (SMILES): CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIKey: FXCMGCFNLNFLSH-JTQLQIEISA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR receptor expressed in Escherichia coli in presence of 7.5 nM natural auto-inducer 3-oxo-C12-HSL
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 241.29, ALogP 0.96, HBA 4, HBD 1, PSA 72.47, QED 0.41
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: WHHWDHNQTWOJFL-PFATUAPWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity for human gelatinase B (MMP-9)
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 430.5, ALogP 3.18, HBA 4, HBD 4, PSA 98.66, QED 0.34
Compound (SMILES): N=C(N)NCCCNCc1ccc2ccccc2c1
InChIKey: LKKYDDAHTSVNFP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Tested for its binding affinity towards human recombinant Melanocortin 4 receptor by using radioligand binding assay
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 256.35, ALogP 1.8, HBA 2, HBD 4, PSA 73.93, QED 0.36
Compound (SMILES): COc1cccc2c1C(CCCN1CCN(c3ccccn3)CC1)=CCC2
InChIKey: LFPMDBSDZKZDIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 363.5, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): N#CN1CCC(NC(=O)c2ccccc2)C1
InChIKey: TVMSXSKMOZBDQG-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 215.26, ALogP 0.97, HBA 3, HBD 1, PSA 56.13, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCN(c2ccccc2OC)CC1
InChIKey: QSSXSMKCIZLOKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 392.54, ALogP 4.64, HBA 4, HBD 0, PSA 24.94, QED 0.69
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIKey: PHSRRHGYXQCRPU-AWEZNQCLSA-N
Target: Accessory gene regulator protein A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0I7
Assay: Inhibition of Staphylococcus aureus RN6390B Agr-mediated RNA3 promoter activation measured up to 6 hrs by Northern blot analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 297.4, ALogP 2.52, HBA 4, HBD 1, PSA 72.47, QED 0.36
Compound (SMILES): CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIKey: YQFJJDSGBAAUPW-INIZCTEOSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR receptor expressed in Escherichia coli in absence of natural autoinducer
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.45, ALogP 3.3, HBA 4, HBD 1, PSA 72.47, QED 0.32
Compound (SMILES): Cc1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1
InChIKey: KFCGJOUPNCPHDL-NOOIUNMQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity for human gelatinase B (MMP-9)
Measurement: Ki = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 444.53, ALogP 3.49, HBA 4, HBD 4, PSA 98.66, QED 0.33
Compound (SMILES): N#CN1CCC(NS(=O)(=O)c2ccccc2)C1
InChIKey: FXILBKWGQQHVJE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 251.31, ALogP 0.52, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
InChIKey: ASPDVTPYWFOWKG-SANMLTNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Tested for its binding affinity towards human recombinant Melanocortin 4 receptor by using radioligand binding assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 453.59, ALogP 3.9, HBA 3, HBD 3, PSA 110.73, QED 0.2
Compound (SMILES): CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
InChIKey: ZZJYIKPMDIWRSN-HWBMXIPRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 5847.9 nM (pChEMBL 5.230000019073486)
Descriptors: MW 361.53, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2ccccc2Cl)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: TZHSKYKMJBHKLJ-NIDLKEISSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity for human gelatinase B (MMP-9)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 464.95, ALogP 3.84, HBA 4, HBD 4, PSA 98.66, QED 0.32
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: CCMLFCPHJPWXFB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 291.35, ALogP 2.64, HBA 3, HBD 1, PSA 56.13, QED 0.88
Compound (SMILES): N#CN1CCC(CNS(=O)(=O)c2ccccc2)C1
InChIKey: RUHJZXDUKDCUQP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 265.34, ALogP 0.77, HBA 4, HBD 1, PSA 73.2, QED 0.82
Compound (SMILES): N#CN1Cc2cc3ccccc3nc2C1
InChIKey: KLQYVOXLSMHROZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 195.22, ALogP 2.03, HBA 3, HBD 0, PSA 39.92, QED 0.6
Compound (SMILES): CCCc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: DFHTYEKEXQDADI-YNJKOYDBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase-A (MMP-2)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 481.64, ALogP 4.17, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): N#CN1CCC(COCc2ccccc2)C1
InChIKey: JOXOPPDPWDHDAQ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 216.28, ALogP 2.01, HBA 3, HBD 0, PSA 36.26, QED 0.72
Compound (SMILES): N#CN1CCC(NC(=O)OCc2ccccc2)C1
InChIKey: YRVGOKKZUPVDNC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against Human Cathepsin B using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 245.28, ALogP 1.47, HBA 4, HBD 1, PSA 65.36, QED 0.82
Compound (SMILES): CCCc1ccc(CC[C@H](C[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: UXFNMUGVMKCZTP-NZJKTDFXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 480.65, ALogP 5.47, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: RAQIIXZOPAVKFU-UHFFFAOYSA-L
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of acetylcholinesterase in rat brain homogenate after 15 mins by Ellman assay
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 626.84, ALogP 5.86, HBA 4, HBD 0, PSA 74.76, QED 0.12
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: DLHFXODLXJAOSF-XRODADMRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity for human gelatinase B (MMP-9)
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 475.5, ALogP 3.09, HBA 6, HBD 4, PSA 141.8, QED 0.22
Compound (SMILES): CCc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: WHFRDXVXYMGAJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 352.22, ALogP 4.72, HBA 5, HBD 2, PSA 71.18, QED 0.71
Compound (SMILES): Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: NQDJXKOVJZTUJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 266.3, ALogP 2.65, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1
InChIKey: BIIVYFLTOXDAOV-PXAZEXFGSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged human CDK4 expressed in baculovirus expression system using GST-RB fusion protein as substrate incubated for 1 hr in presence of [gamma-33P]ATP by liquid scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): N[C@@]1(C(=O)O)CO[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: YASVRZWVUGJELU-MDASVERJSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist activity at rat mGlu3 transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 30 mins by IP-one HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 187.15, ALogP -1.5, HBA 4, HBD 3, PSA 109.85, QED 0.48
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O
InChIKey: WILLZMOKUUPJSL-AWEZNQCLSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR cognate receptor expressed in Escherichia coli harboring pKDT17 assessed as activation of lasB expression by LacZ reporter gene assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 283.41, ALogP 3.34, HBA 3, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)NCCCn3ccnc3)sc2c1
InChIKey: SPPOJDUVCYOHJP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.84, ALogP 3.88, HBA 4, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIKey: ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: KLPLOGXKUWGLSE-XRODADMRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity for human gelatinase B (MMP-9)
Measurement: Ki < 2.11 nM (pChEMBL 8.675999641418457)
Descriptors: MW 448.49, ALogP 3.32, HBA 4, HBD 4, PSA 98.66, QED 0.33
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey: DTOSIQBPPRVQHS-PDBXOOCHSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120-G-alpha-16 fusion protein expressed in Flp-in HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 278.44, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): O=C(C[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: VXDKQRWTOJFQKH-BJZITVGISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 1507 nM (pChEMBL 5.820000171661377)
Descriptors: MW 370.4, ALogP 1.22, HBA 5, HBD 5, PSA 118.89, QED 0.39
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl
InChIKey: BTFHLQRNAMSNLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey: OYHQOLUKZRVURQ-HZJYTTRNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOK1 cells by fluorescence assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 280.45, ALogP 5.88, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): CCCc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)ccc(C(C)=O)c1O
InChIKey: LMQBMWHHGVZWMR-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 498.53, ALogP 4.12, HBA 8, HBD 3, PSA 143.5, QED 0.31
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)c1ccccc1
InChIKey: WDTMVBQZDFMOIK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 495.26, ALogP 5.89, HBA 2, HBD 2, PSA 74.6, QED 0.32
Compound (SMILES): CCCCCCCCCC(=O)N[C@H]1CCOC1=O
InChIKey: TZWZKDULKILUPV-LBPRGKRZSA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens TraR receptor in presence of 100 nM 3-oxo-C8-HSL
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 255.36, ALogP 2.56, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): O=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)C(=O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1
InChIKey: IYTHPNDOVFLZCH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 688.56, ALogP 6.35, HBA 6, HBD 3, PSA 147.43, QED 0.06
Compound (SMILES): CS(=O)(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIKey: XTVJCIYMMNRSNG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 672.64, ALogP 5.58, HBA 7, HBD 2, PSA 144.27, QED 0.11
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIKey: SXFIPURNTUMNDL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 715.66, ALogP 5, HBA 8, HBD 3, PSA 173.37, QED 0.09
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccco1
InChIKey: SJCOIXPRMXVMDX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 219.24, ALogP 1.3, HBA 4, HBD 1, PSA 60.06, QED 0.77
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)c1ccccc1
InChIKey: PRIBWEDDPMECKZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 450.81, ALogP 5.78, HBA 2, HBD 2, PSA 74.6, QED 0.35
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
InChIKey: XZLQCWJPAKCNQB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.36, ALogP 5.12, HBA 2, HBD 2, PSA 74.6, QED 0.41
Compound (SMILES): O=C(O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: NAUCBJQHAWOWPM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 550.49, ALogP 6.22, HBA 3, HBD 3, PSA 111.9, QED 0.16
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2c1=O
InChIKey: PCKXZNBJTANMBU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for human adenosine A2B receptor using [3H]ZM-241385 in CHO cell membranes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 364.38, ALogP 1.13, HBA 6, HBD 3, PSA 137.91, QED 0.58
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HYYOGEHGCDIFER-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for human adenosine A2B receptor using [3H]-PSB-298 in CHO cell membranes
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 513.53, ALogP 3.05, HBA 10, HBD 1, PSA 159.19, QED 0.2
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c1=O
InChIKey: ZLQYROHKEPJEIK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for human adenosine A2B receptor using [3H]-PSB-298 in CHO cell membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.45, ALogP 2.17, HBA 9, HBD 2, PSA 170.05, QED 0.23
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: VTAARTQTOOYTES-RGDLXGNYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at SNAP tagged rat mGlu2 transfected HEK293 cells by TR-FRET assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2c1=O
InChIKey: UYDRRQPGDSIMNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor of rat brain striatal membranes
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 350.36, ALogP 0.74, HBA 6, HBD 3, PSA 137.91, QED 0.59
Compound (SMILES): Cn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2c1=O
InChIKey: CHPRNZLPZFCTIM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for human adenosine A2B receptor using [3H]ZM-241385 in CHO cell membranes
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 322.3, ALogP -0.14, HBA 6, HBD 3, PSA 137.91, QED 0.56
Compound (SMILES): O=C(c1ccccc1)C(C/C=C/c1ccccc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
InChIKey: YXZIPKWVAWBGPL-JLHYYAGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 532.52, ALogP 7.38, HBA 2, HBD 2, PSA 74.6, QED 0.17
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: CYQFCXCEBYINGO-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 2 enriched mouse spleen preparation.
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
InChIKey: IZDWSIZSMHRZPZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 636.47, ALogP 6.75, HBA 3, HBD 4, PSA 132.13, QED 0.08
Compound (SMILES): NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-WUMONGPASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: JFPVXVDWJQMJEE-SWWZKJRFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: KKZJGLLVHKMTCM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  2049 nM (pChEMBL 5.688000202178955)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): Cc1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)O
InChIKey: ZHGSMGISRFOLHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.31, ALogP 3.55, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): COC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1
InChIKey: PVVRPRVMELWOLG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 648.44, ALogP 4.83, HBA 6, HBD 4, PSA 167.66, QED 0.09
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: DZRJZDQAGMZGGA-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]UR-AP060 from human muscarinic acetylcholine receptor M2 expressed in CHOK9 cell homogenate after 3 hrs by liquid scintillation counting assay
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 548.73, ALogP 4.07, HBA 4, HBD 0, PSA 74.76, QED 0.19