lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: MCMMCRYPQBNCPH-WMIMKTLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity measured against Opioid receptor mu 1 using guinea pig ileum assay (GPI).
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(CN(C)C)c(Br)c3)c2c1
InChIKey: MWAIFRUFCZCDIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 426.32, ALogP 4.32, HBA 5, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: FNDAEXWGUUPCOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 499.98, ALogP 3.7, HBA 8, HBD 2, PSA 95.51, QED 0.34
Compound (SMILES): N#Cc1ccc(C2(c3ccc(C#N)cc3)CCCc3cncn32)cc1
InChIKey: GKIXDVRDGNOFMX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 324.39, ALogP 3.75, HBA 4, HBD 0, PSA 65.4, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Br)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: AHRFAYIIMKQRQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 530.4, ALogP 4.5, HBA 7, HBD 2, PSA 88.61, QED 0.31
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Br)c3)c2c1
InChIKey: YXFCBQUDPXMRJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor (EGFR) in A431 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 387.21, ALogP 4.4, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)cc21
InChIKey: KMMZABBBQDVUIN-LNRXMEIDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards cloned human ETB receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.3, ALogP 5.49, HBA 3, HBD 2, PSA 91.67, QED 0.53
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(-c3ccc(Cl)cc3)cc21
InChIKey: RBIUYHJGRUEIPU-LNRXMEIDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards cloned human ETB receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 432.86, ALogP 4.83, HBA 3, HBD 2, PSA 91.67, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc3c(c2)C(=O)c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@H]32)cc1
InChIKey: NWZLYDCUPZYBAX-GSPCLOLRSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards cloned human ETB receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 428.44, ALogP 4.19, HBA 4, HBD 2, PSA 100.9, QED 0.65
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(=O)c1ccccc1[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)[C@H]21
InChIKey: OMXFCSAUSDBHBL-GSPCLOLRSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards cloned human ETB receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 428.44, ALogP 4.19, HBA 4, HBD 2, PSA 100.9, QED 0.65
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1Br
InChIKey: XFOPYVPSJIAXSQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 0.01202 nM (pChEMBL 10.920000076293945)
Descriptors: MW 439.31, ALogP 3.03, HBA 7, HBD 3, PSA 133.58, QED 0.48
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-DKJBZYCGSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CCOC(=O)CCNCC(O)COc1ccc(Cl)cc1
InChIKey: MEBACOPGEHPJIH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.77, ALogP 1.62, HBA 5, HBD 2, PSA 67.79, QED 0.54
Compound (SMILES): CCOC(=O)CCNCC(O)COc1cccc(Cl)c1
InChIKey: KGQLWYNNYXWLCX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.77, ALogP 1.62, HBA 5, HBD 2, PSA 67.79, QED 0.54
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: WUTKDVWWIGSHGA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 486.94, ALogP 3.79, HBA 8, HBD 2, PSA 101.5, QED 0.35
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC
InChIKey: ITJFSLJZVPCUFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 417.83, ALogP 3.71, HBA 7, HBD 2, PSA 98.26, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: YGLXIEDANXSHCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 460.58, ALogP 3.82, HBA 7, HBD 2, PSA 82.62, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: AJAZMOFONMJGNP-WMZOPIPTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against Human cathepsin S
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.58, ALogP 2.02, HBA 7, HBD 3, PSA 147.47, QED 0.36
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(=O)O)c1Br
InChIKey: KRCWWXNWWWXXLR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 425.28, ALogP 2.64, HBA 7, HBD 3, PSA 133.58, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)C2=O
InChIKey: FTKMELWZVZBZRX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 562.76, ALogP 4.38, HBA 4, HBD 0, PSA 74.76, QED 0.18
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.46
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: RPMBYDYUVKEZJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): CCOC(=O)CCNCC(O)COc1cccc(C)c1
InChIKey: WRBCAUAQHYZFHN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 281.35, ALogP 1.28, HBA 5, HBD 2, PSA 67.79, QED 0.53
Compound (SMILES): CCOC(=O)CCNCC(O)COc1ccccc1C
InChIKey: NWWUPEBIDWICHJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 281.35, ALogP 1.28, HBA 5, HBD 2, PSA 67.79, QED 0.53
Compound (SMILES): CCOC(=O)CNCC(O)COc1ccccc1
InChIKey: XOYWQZKFQNOFDJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 253.3, ALogP 0.58, HBA 5, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccc(O)nc3c2)cc1
InChIKey: FGRRSMOVWCCRRC-MVSFAKPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 528.65, ALogP 5.6, HBA 7, HBD 2, PSA 82.07, QED 0.23
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2cc(OC)c3ccccc3c2OC)cn1
InChIKey: YNZOWKPPAKUTGP-ZUKKLESISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 572.7, ALogP 5.91, HBA 8, HBD 1, PSA 80.3, QED 0.19
Compound (SMILES): c1ccc2c(CC3=NCCN3)cccc2c1
InChIKey: CNIIGCLFLJGOGP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]PIC from human imidazoline receptor 1 in human platelets analyzed under norepinephrine mask of alpha 2AR
Measurement: Ki = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 210.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: WDAXQFXYXWPELC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 548.73, ALogP 4.07, HBA 4, HBD 0, PSA 74.76, QED 0.19
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: ODZBBRURCPAEIQ-PIXDULNESA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of Herpes simplex virus 1 recombinant thymidine kinase
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 333.14, ALogP -0.46, HBA 6, HBD 3, PSA 104.55, QED 0.69
Compound (SMILES): c1ccc(Cn2cnc3ccc(Nc4ncnc5ccccc45)cc32)cc1
InChIKey: QGFNHEXCTWPTLL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of c-erbB-2 overexpressing HB4a cell proliferation
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 351.41, ALogP 4.77, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
InChIKey: WYWIFABBXFUGLM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity towards bovine clonal Alpha-1A adrenergic receptor
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 260.38, ALogP 2.85, HBA 3, HBD 2, PSA 44.62, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(F)cc1F
InChIKey: RJXOVESYJFXCGI-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 159.09, ALogP 1.87, HBA 2, HBD 0, PSA 43.14, QED 0.46
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
InChIKey: BFCRRLMMHNLSCP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase.
Measurement: IC50 = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 339.19, ALogP 2.01, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: WSWJIZXMAUYHOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase in Pneumocystis carinii at 37 centigrade.
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 334.38, ALogP 1.27, HBA 8, HBD 2, PSA 114.74, QED 0.69
Compound (SMILES): COCCOc1ccc(Cc2cnc(N)nc2N)cc1OCCOC
InChIKey: LMMYDNOLGSNIBJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.4, ALogP 1.28, HBA 8, HBD 2, PSA 114.74, QED 0.62
Compound (SMILES): Cc1cc(O)ccc1-c1cc2ccc(O)cc2s1
InChIKey: MEZBNKOGRFVYOF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor alpha.
Measurement: EC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 256.33, ALogP 4.29, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: CIFOWUCVXDSKSU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.43, ALogP 3.58, HBA 5, HBD 2, PSA 87.05, QED 0.69
Compound (SMILES): NCC(O)COc1cccc2ccccc12
InChIKey: ZFMCITCRZXLMDJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 217.27, ALogP 1.54, HBA 3, HBD 2, PSA 55.48, QED 0.82
Compound (SMILES): O[C@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2)cc1
InChIKey: WQXFNPSHIWXABP-CPCREDONSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 497.64, ALogP 5.46, HBA 5, HBD 2, PSA 59.95, QED 0.27
Compound (SMILES): CCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: FBTWFHMLKCKSPR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 300.41, ALogP 3.19, HBA 5, HBD 2, PSA 87.05, QED 0.73
Compound (SMILES): CCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: WHVMKGLHPRGZHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 272.35, ALogP 2.41, HBA 5, HBD 2, PSA 87.05, QED 0.79
Compound (SMILES): COCc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: AWRSFYZUXOPKGI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 244.3, ALogP 1.38, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
InChIKey: ZAIPMKNFIOOWCQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): NCC(O)COc1ccccc1
InChIKey: JZEHWMUIAKALDN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 167.21, ALogP 0.38, HBA 3, HBD 2, PSA 55.48, QED 0.68
Compound (SMILES): Cc1occc(=O)c1O
InChIKey: XPCTZQVDEJYUGT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 126.11, ALogP 0.65, HBA 3, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): CCOC(=O)CCCNCC(O)COc1ccccc1
InChIKey: KDYQAVKVKSEKLG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 281.35, ALogP 1.36, HBA 5, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): CCOC(=O)CCNCC(O)COc1ccccc1
InChIKey: BGDSCKIMCCCOPQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.32, ALogP 0.97, HBA 5, HBD 2, PSA 67.79, QED 0.52
Compound (SMILES): COC(=O)CCNCC(O)COc1cccc2ccccc12
InChIKey: DSBJUVSPRLRQTR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 303.36, ALogP 1.73, HBA 5, HBD 2, PSA 67.79, QED 0.57
Compound (SMILES): CCOC(=O)CCNCC(O)COc1cccc2ccccc12
InChIKey: FJKXRAQZVPCRAI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 317.39, ALogP 2.12, HBA 5, HBD 2, PSA 67.79, QED 0.55
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3[C@H](COCCN4CCOCC4)CNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: BGAWAKUWOBKLJF-MINDXDAISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 624.82, ALogP 6.06, HBA 7, HBD 1, PSA 61.42, QED 0.15
Compound (SMILES): CCCCOCc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: XEJJIPLFLDZYDR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 286.38, ALogP 2.55, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: OHYPUALOABANKC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 272.35, ALogP 2.41, HBA 5, HBD 2, PSA 87.05, QED 0.79
Compound (SMILES): Oc1cc(O)c2cc(-c3ccc(O)c(F)c3)sc2c1
InChIKey: FHRLXXNPJFFTRA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor alpha.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.29, ALogP 3.82, HBA 4, HBD 3, PSA 60.69, QED 0.63
Compound (SMILES): Oc1ccc2cc(-c3ccc(O)c(O)c3)sc2c1
InChIKey: YOQBIOFOMPHWKI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor alpha.
Measurement: EC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.3, ALogP 3.69, HBA 4, HBD 3, PSA 60.69, QED 0.58
Compound (SMILES): Oc1ccc(-c2cc3ccc(O)cc3s2)cc1
InChIKey: MDGWZLQPNOETLH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 242.3, ALogP 3.98, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): c1ccc(Cn2ccc3cc(Nc4ncnc5ccccc45)ccc32)cc1
InChIKey: HSEFNFDMTWKPLM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of c-erbB-2 overexpressing HB4a cell proliferation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.43, ALogP 5.38, HBA 4, HBD 1, PSA 42.74, QED 0.47
Compound (SMILES): CN(C)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
InChIKey: DYYZXRCFCVDSKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.47, ALogP 4.23, HBA 7, HBD 1, PSA 71.76, QED 0.48
Compound (SMILES): CCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: JBQZDFMQAURRMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 301.44, ALogP 2.99, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CCOC(=O)CCNCC(O)COc1ccccc1Cl
InChIKey: BIPINQODLSKCQG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.77, ALogP 1.62, HBA 5, HBD 2, PSA 67.79, QED 0.54
Compound (SMILES): O[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2)cc1
InChIKey: WQXFNPSHIWXABP-RTOKGZNSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.64, ALogP 5.46, HBA 5, HBD 2, PSA 59.95, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: LCWIGMXRGVXYCL-VQTJNVASSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 488.59, ALogP 2.73, HBA 5, HBD 5, PSA 149.62, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N2C3CCC2CC(c2cnc(N)nc2N)C3)c1
InChIKey: JGPAZLDJBCRUKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 355.44, ALogP 2.57, HBA 7, HBD 2, PSA 99.52, QED 0.87
Compound (SMILES): CC(=O)c1cc(-c2cc3ccc(O)cc3s2)ccc1O
InChIKey: OMWHRKOJZOAICL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor alpha.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.34, ALogP 4.18, HBA 4, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): Oc1cccc(-c2cc3ccc(O)cc3s2)c1
InChIKey: LKYACRQMMKQRSQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor alpha.
Measurement: EC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 242.3, ALogP 3.98, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CC(C)CNCC(O)COc1cccc2ccccc12
InChIKey: BBNJVDLLHMJGCV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 273.38, ALogP 2.83, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: QADHLRWLCPCEKT-LOVVWNRFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 290.45, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: FTVWIRXFELQLPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): C=Cc1ccccc1
InChIKey: PPBRXRYQALVLMV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 104.15, ALogP 2.33, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(C(=O)Cc2cccc(-c3ccccn3)c2)CC1=O
InChIKey: KRMYDWCAHQJBOD-HEVIKAOCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against Human cathepsin S
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 709.84, ALogP 4.27, HBA 9, HBD 2, PSA 143.31, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(CNCC(O)COc2ccccc2C)cc1
InChIKey: ZBAOBDVQESGSSM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested in vitro for its ability to block Beta-1 adrenergic receptor n guinea pig trachea
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.42, ALogP 2.7, HBA 5, HBD 2, PSA 67.79, QED 0.69
Compound (SMILES): CCCc1cc(-c2cc3ccc(O)cc3s2)ccc1O
InChIKey: DAYMYZZIEYQKPM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor alpha.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.38, ALogP 4.93, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CCc1cc(-c2cc3ccc(O)cc3s2)ccc1O
InChIKey: ARGUEPADMHUSFC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor alpha.
Measurement: EC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 270.35, ALogP 4.54, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): COCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: RBGDXCYSDUHWLX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 274.32, ALogP 1.26, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C(=O)c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@H]32)cc1
InChIKey: ZGXRPHUWXAFFDA-GSPCLOLRSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards cloned human ETB receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 412.44, ALogP 4.49, HBA 3, HBD 2, PSA 91.67, QED 0.66
Compound (SMILES): CC(O)CO
InChIKey: DNIAPMSPPWPWGF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 76.1, ALogP -0.64, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): COc1ccccc1COCCCOc1ncc([C@H]2CCNC[C@@H]2OCc2cc(OC)c3ccccc3c2OC)cn1
InChIKey: UNMOYPMWHBXSEG-NEEKEDPPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 573.69, ALogP 5.3, HBA 9, HBD 1, PSA 93.19, QED 0.2
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4cccnc4c3)cc2)cc1
InChIKey: SNGHUEZYHHPFDQ-VEEOACQBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 482.62, ALogP 5.88, HBA 5, HBD 1, PSA 52.61, QED 0.27
Compound (SMILES): Nc1ncc(Cc2cccc(O)c2)c(N)n1
InChIKey: QBQBQHCSEMOJAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 216.24, ALogP 0.94, HBA 5, HBD 3, PSA 98.05, QED 0.69
Compound (SMILES): COCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: IPNRBRMBXBDEFP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 274.32, ALogP 1.26, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: QAMIWBVQNOICHO-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonistic activity towards ET- l-induced contraction in porcine coronary arteries
Measurement: Kd = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 513.64, ALogP 2.79, HBA 4, HBD 5, PSA 143.63, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: ASRMTGCQSRDGBE-VQTJNVASSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 487.6, ALogP 2.3, HBA 4, HBD 6, PSA 152.42, QED 0.29
Compound (SMILES): Oc1ccc2cc(-c3ccccc3)sc2c1
InChIKey: BTCAHHDEULKYID-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor alpha.
Measurement: EC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 226.3, ALogP 4.27, HBA 2, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): Cc1cc(-c2cc3c(O)cc(O)cc3s2)ccc1O
InChIKey: JBURDFWPYJNVPN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor alpha.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.32, ALogP 3.99, HBA 4, HBD 3, PSA 60.69, QED 0.63
Compound (SMILES): CCCCOCCO
InChIKey: POAOYUHQDCAZBD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 118.18, ALogP 0.8, HBA 2, HBD 1, PSA 29.46, QED 0.54
Compound (SMILES): COc1ccc(CCOC(=O)CCNCC(O)COc2ccccc2)cc1OC
InChIKey: XGNZYEDDYSKZHR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested in vitro for its ability to block beta-2-adrenergic receptor in guinea pig trachea
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.48, ALogP 2.21, HBA 7, HBD 2, PSA 86.25, QED 0.39
Compound (SMILES): COC(=O)c1ccc(CNCC(O)COc2ccccc2C)cc1
InChIKey: VDNLNZJFAHPCND-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested in vitro for its ability to block Beta-1 adrenergic receptor in guinea pig trachea
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.4, ALogP 2.31, HBA 5, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): Nc1cc2c(Nc3ccc4[nH]c(Cc5ccccc5)nc4c3)ncnc2cn1
InChIKey: HRXDZJIGRRYXTC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of c-erbB-2 overexpressing HB4a cell proliferation
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 367.42, ALogP 3.82, HBA 6, HBD 3, PSA 105.4, QED 0.45
Compound (SMILES): Nc1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
InChIKey: OITXPRQFNDGVOT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of c-erbB-2 overexpressing HB4a cell proliferation
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 367.42, ALogP 3.75, HBA 7, HBD 2, PSA 94.54, QED 0.5
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(-c3cccc4ccccc34)cc21
InChIKey: IINURLQUSCGKMH-ROXDYWFKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards cloned human ETB receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.47, ALogP 5.33, HBA 3, HBD 2, PSA 91.67, QED 0.44
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIKey: UXIGZRQVLGFTOU-VQXQMPIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Binding affinity to renin (unknown origin)
Measurement: Kd = 0.131 nM (pChEMBL 9.880000114440918)
Descriptors: MW 630.85, ALogP 3.1, HBA 7, HBD 5, PSA 161.48, QED 0.2
Compound (SMILES): COc1cccc(-c2ccc3c(c2)C(=O)c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@H]32)c1
InChIKey: KLCWPVZQNLUMTN-GSPCLOLRSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards cloned human ETB receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 428.44, ALogP 4.19, HBA 4, HBD 2, PSA 100.9, QED 0.65
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)C(=O)c1ccccc1[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)[C@H]21
InChIKey: FPPSDLIYYVXVBW-GSPCLOLRSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards cloned human ETB receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 412.44, ALogP 4.49, HBA 3, HBD 2, PSA 91.67, QED 0.66
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: XHEFDIBZLJXQHF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) fibril formation incubated for 1 hr by thioflavin-T fluorescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CCCN(C/C=C/I)C1CCc2cccc(O)c2C1
InChIKey: QBXHUZJZYDSLRH-RUDMXATFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in membrane homogenates of hippocampal tissue of rat brain
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)CC1CCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: HZGVXEXSXITKMU-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 498.62, ALogP 2.9, HBA 4, HBD 5, PSA 140.39, QED 0.29
Compound (SMILES): CC(C)CNCC(O)COc1ccccc1
InChIKey: ZCSOJUBZNQXUFB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 223.32, ALogP 1.67, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): COc1cc2ncnc(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)c2cc1OC
InChIKey: HKZADGIXTKBZTF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of c-erbB-2 overexpressing HB4a cell proliferation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.47, ALogP 4.86, HBA 6, HBD 2, PSA 84.95, QED 0.42
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-ZDUSSCGKSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): O=C(O)C(S)C(S)C(=O)O
InChIKey: ACTRVOBWPAIOHC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 182.22, ALogP -0.25, HBA 4, HBD 4, PSA 74.6, QED 0.45
Compound (SMILES): O=C(O)CNc1ccccc1C(=O)O
InChIKey: PJUXPMVQAZLJEX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 195.17, ALogP 0.88, HBA 3, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCC(c2ccccc2)C1
InChIKey: ILQNTXCJQDSEDV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 of rat striatum using [3H]SCH-23390
Measurement: Ki = 1954 nM (pChEMBL 5.710000038146973)
Descriptors: MW 334.46, ALogP 3.91, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
InChIKey: QFAADIRHLBXJJS-ZAZJUGBXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Effect of inhibitor structure on the slow binding inhibition of aminopeptidase M was determined and the Ki was reported which is = k2/k1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 474.56, ALogP -0.95, HBA 7, HBD 7, PSA 208.15, QED 0.17
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2Cl)cc1
InChIKey: RIYWMJMELHHCTR-KBXCAEBGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 440.91, ALogP 1.94, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): CN1C(=O)c2c(nc(-c3ccc(C4CCCCC4)cc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: COWBACSJPXQWNS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine lung phosphodiesterase 5
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 493.66, ALogP 6.22, HBA 5, HBD 0, PSA 53.73, QED 0.43
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: OSLVNNRVAWCDKE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 464.56, ALogP 4.96, HBA 4, HBD 0, PSA 32.78, QED 0.4
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: PSBXDOYFPJDNNH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 7.03 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.59, ALogP 4.53, HBA 4, HBD 1, PSA 35.94, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: ODRYSCQFUGFOSU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonistic activity for inhibition of [3H]PAF receptor binding to washed human platelet membranes.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 605.1, ALogP 6.35, HBA 8, HBD 2, PSA 111.03, QED 0.21
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(c2ccc(F)cc2)C1
InChIKey: LIWHJGHRCCCSFT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 of rat striatum using [3H]SCH-23390
Measurement: Ki = 6668 nM (pChEMBL 5.179999828338623)
Descriptors: MW 402.49, ALogP 3.24, HBA 4, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(C(=O)NC2CC2)C(O)C1O
InChIKey: MYNRELUCFAQMFC-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 320.31, ALogP -1.69, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BIXYYZIIJIXVFW-UUOKFMHZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.69, ALogP -1.33, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2cccc(O)c2)cs1
InChIKey: KLVFDMVKNCAXRG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 347.49, ALogP 4.25, HBA 6, HBD 3, PSA 82.99, QED 0.37
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)cs1
InChIKey: HZNLMAXGKJQXSL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 331.49, ALogP 4.54, HBA 5, HBD 2, PSA 62.76, QED 0.42
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2c[nH]cn2)C[C@@H]1OCc1ccccc1
InChIKey: WOIHTIAABRGFIJ-SYEZAVJTSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity for human receptor subtype hSSTR3.
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 562.71, ALogP 4.88, HBA 7, HBD 3, PSA 116.64, QED 0.16
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(c2ccc(Cl)cc2)C1
InChIKey: IATFGLZNNVFTIY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 of rat striatum using [3H]SCH-23390
Measurement: Ki = 1567 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.95, ALogP 3.75, HBA 4, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2F)cc1
InChIKey: MAHFPNFDBUALNZ-KBXCAEBGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.45, ALogP 1.42, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: QUHKOMQMEHKSHH-MAUKXSAKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 440.91, ALogP 1.94, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): CC(CC(=O)[C@@H](N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: NIMLXPSSVMNDFV-SIWZUTFBSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Non-competitive inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver; Ki value reporting the Kid
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.46, ALogP 0.85, HBA 5, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-RDBSUJKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibitory activity for Plasmodium falciparum Zinc aminopeptidase
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2cccc(F)c2)cc1
InChIKey: GPJUMXDCOLWYIL-MAUKXSAKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.45, ALogP 1.42, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): O[C@H](COc1ccccc1)CN1CCC(Oc2ccccc2)CC1
InChIKey: AXPMHZJZVFNEBY-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human D3 receptor transfected in CHO-K1 cells using [3H]- spiperone as radioligand.
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 327.42, ALogP 2.97, HBA 4, HBD 1, PSA 41.93, QED 0.85