lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIKey: ORYDPOVDJJZGHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 178.15, ALogP -0.92, HBA 4, HBD 1, PSA 92.79, QED 0.42
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-KCNJBTMXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding at norepinephrine transporter
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc2ccc(=O)oc2c1
InChIKey: LIIALPBMIOVAHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 176.17, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: QBKSWRVVCFFDOT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bim peptide from human Bcl2 by fluorescence polarization assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 518.56, ALogP 6.38, HBA 8, HBD 6, PSA 155.52, QED 0.13
Compound (SMILES): CC(S)(Cc1ccccc1)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: SYACYTRJPUYQOP-LBOXEOMUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 412.51, ALogP 2.47, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): O=c1ccc2ccc(O)cc2o1
InChIKey: ORHBXUUXSCNDEV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): O=C1C=C(c2ccccc2)c2ccccc2C1=O
InChIKey: YDYHFBSKZVOOSR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against recombinant human Cdc25B using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 234.25, ALogP 2.88, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): O=C1C(=O)c2cccnc2-c2ccccc21
InChIKey: GNSWJLXJCZFOPN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase pNPP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 209.2, ALogP 2.13, HBA 3, HBD 0, PSA 47.03, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: ZFDWAPWETDMDSZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Compound is evaluated for binding affinity towards Alpha-2B adrenergic receptor using [3H]prazosin
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 380.45, ALogP 1.52, HBA 6, HBD 1, PSA 70.57, QED 0.73
Compound (SMILES): COc1cccc2c1CC(NCCCCN1C(=O)c3ccccc3C1=O)CO2.O=C(O)C(=O)O
InChIKey: WJEQILZOFAFUAF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards dopamine receptor D1 in calf striatum
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 380.44, ALogP 2.66, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RHMALYOXPBRJBG-CGUXNFSNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Efficacy for human ORL1 receptor expressing HEK293 cells
Measurement: EC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 1381.61
Compound (SMILES): NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIKey: XUFQPHANEAPEMJ-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 337.46, ALogP -0.77, HBA 6, HBD 4, PSA 175.83, QED 0.29
Compound (SMILES): O=C(O)c1cc(=O)c2ccccc2[nH]1
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 189.17, ALogP 1.23, HBA 2, HBD 2, PSA 70.16, QED 0.71
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1cccc(I)c1)N2
InChIKey: GPTFOAJWBIXTMY-IWMBGFJWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding at norepinephrine transporter
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(c2c[nH]c3ccc(O)cc23)CC1
InChIKey: QBRLVMQBZIFWTB-WEVVVXLNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards H121A receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.47, ALogP 6.36, HBA 3, HBD 3, PSA 68.36, QED 0.24
Compound (SMILES): O=C(O)c1cc(O)c2c(Cl)cc(Cl)cc2n1
InChIKey: BGKFPRIGXAVYNX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 258.06, ALogP 2.95, HBA 3, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): CCc1ccc([C@H]2C[C@H]3CCC(C2C(=O)OC)N3C)cc1
InChIKey: UAMCGXVVAUEEEU-NUWOQIAWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: IC50 = 3907 nM (pChEMBL 5.409999847412109)
Descriptors: MW 287.4, ALogP 2.99, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2ccccc2C1.O=C(O)C(=O)O
InChIKey: WFMGONLKKDNUJH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards dopamine receptor D1 in calf striatum
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.57, ALogP 4.19, HBA 4, HBD 0, PSA 49.85, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
InChIKey: YYUAYBYLJSNDCX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.34, ALogP 1.48, HBA 6, HBD 2, PSA 112.74, QED 0.86
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(F)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: PASICOFIPGOEJG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards dopamine receptor D1 in calf striatum
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.52, ALogP 4.06, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2Cc2ccccc2)c1
InChIKey: PTXZAYDCYHSSEH-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 434.34, ALogP 5.49, HBA 2, HBD 4, PSA 85.89, QED 0.25
Compound (SMILES): CCCN(CCCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: HPGJAAUNPHKECF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards dopamine receptor D1 in calf striatum
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.5, ALogP 3.4, HBA 5, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2CCCc2ccccc2)c1
InChIKey: DACJTTSCMFHHNQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 462.39, ALogP 6.07, HBA 2, HBD 4, PSA 85.89, QED 0.21
Compound (SMILES): COc1cccc2c1CC(NCCCCN1C(=O)CC3(CCCC3)CC1=O)CO2.O=C(O)C(=O)O
InChIKey: XIQZDSLXVKLGPL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards dopamine receptor D1 in calf striatum
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.52, ALogP 3.08, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: FNKVFLXYXZCKKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro agonist activity tested for transactivation in human PPAR alpha-Gal4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 533.69, ALogP 7.5, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): Cc1cc(Cl)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: DJPZZIPELMVWNS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 299.76, ALogP 3.79, HBA 2, HBD 4, PSA 85.89, QED 0.43
Compound (SMILES): COc1ccc2ccc(=O)oc2c1CC=C(C)C
InChIKey: MBRLOUHOWLUMFF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.29, ALogP 3.31, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): CCOC1=CC(=O)C(=O)c2ccccc21
InChIKey: XPXODXIULRDWNT-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: Inhibition of histidine-tagged rat recombinant MKP3 catalytic domain expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 202.21, ALogP 1.83, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): Cc1cc(C)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: WCFOIHYQDZQELL-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 279.34, ALogP 3.44, HBA 2, HBD 4, PSA 85.89, QED 0.43
Compound (SMILES): OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: IYNDTACKOAXKBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZXZWQHMARLSKTR-CYZMBNFOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/Victoria/3/75 (N2) sialidases.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.38, ALogP -0.17, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): O=C(O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: OGIYHMVOMZTYCV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibitory concentration against FAP-1 using lck-10 mer as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.28, ALogP 1.55, HBA 4, HBD 2, PSA 100.54, QED 0.84
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: AVAFSDMMBPCFKE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibitory concentration against FAP-1 using lck-10 mer as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.44, ALogP 4.18, HBA 5, HBD 1, PSA 89.54, QED 0.41
Compound (SMILES): CCCN(CCCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: KHNRCVHBFDIXCK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards dopamine receptor D1 in calf striatum
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.59, ALogP 3.39, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
InChIKey: OLUKILHGKRVDCT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 293.28, ALogP 3.24, HBA 3, HBD 2, PSA 88.03, QED 0.53
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: XQLWNAFCTODIRK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Daunorubicin efflux in NIH-3T3-G185 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 484.64, ALogP 5.1, HBA 7, HBD 0, PSA 73.18, QED 0.37
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: IFTRHBWQNKERFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro agonist activity tested for transactivation in human PPAR alpha-Gal4 chimeric COS-1 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 512.03, ALogP 6.96, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): Cc1cc(-c2ccccc2)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: ALBWLRSLXFJFTE-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 4, PSA 85.89, QED 0.32
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C
InChIKey: CUFQBQOBLVLKRF-RZDMPUFOSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 575.73, ALogP 3.71, HBA 6, HBD 4, PSA 118.97, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1C
InChIKey: KFPCSSYOIZOXRC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro agonist activity tested for transactivation in human PPAR alpha-Gal4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 491.61, ALogP 6.61, HBA 6, HBD 1, PSA 73.86, QED 0.3
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: VKFGNQCXLCROIA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 464.32, ALogP 4.88, HBA 3, HBD 5, PSA 123.19, QED 0.21
Compound (SMILES): Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2CCc2ccccc2)c1
InChIKey: RBTVVKRGZONLEY-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 448.36, ALogP 5.68, HBA 2, HBD 4, PSA 85.89, QED 0.23
Compound (SMILES): Cc1ccc(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: ZEJKPIWHZAIROY-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 265.32, ALogP 3.13, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cc4nn[nH]n4)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: AKKWRLYFNUWVJB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 502.38, ALogP 4.28, HBA 5, HBD 5, PSA 140.35, QED 0.17
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(-c4nn[nH]n4)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: CHAKXPPMMOYNDT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 488.35, ALogP 4.36, HBA 5, HBD 5, PSA 140.35, QED 0.18
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: RKCQYASPVGXAQL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro agonist activity tested for transactivation in human PPAR alpha-Gal4 chimeric COS-1 cells
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.57, ALogP 6.44, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CCOP(=O)(O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: ICGQEIJGXOAEKE-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 544.34, ALogP 4.83, HBA 4, HBD 6, PSA 152.65, QED 0.11
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1Cl
InChIKey: JGKOULRFFRAIPG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro agonist activity tested for transactivation in human PPAR alpha-Gal4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 512.03, ALogP 6.96, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1CCC
InChIKey: HWZLQPWBZNJEHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro agonist activity tested for transactivation in human PPAR alpha-Gal4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 519.66, ALogP 7.26, HBA 6, HBD 1, PSA 73.86, QED 0.24
Compound (SMILES): COC(=O)[C@H](c1ccc2cc(C)ccc2c1)[C@@H]1CCCN1.Cl
InChIKey: GUPPDYZJXHNSCX-MCJVGQIASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 283.37, ALogP 3.16, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: GBIOHEUFDWLGGW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro agonist activity tested for transactivation in human PPAR alpha-Gal4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 553.68, ALogP 7.97, HBA 6, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): NNC(N)=O
InChIKey: DUIOPKIIICUYRZ-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 75.07, ALogP -1.47, HBA 2, HBD 3, PSA 81.14, QED 0.19
Compound (SMILES): COC(=O)[C@H](c1ccc2cc(OC)ccc2c1)[C@@H]1CCCN1.Cl
InChIKey: QWLOIDFBXKSSOB-MCJVGQIASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 299.37, ALogP 2.86, HBA 4, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChIKey: PDMMFKSKQVNJMI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): COc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: QGJWYJSOGNAUCY-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at rat striatal Dopamine receptor D2 using [3H]- piperone radioligand
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 297.35, ALogP 2.86, HBA 4, HBD 2, PSA 52.93, QED 0.79
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBM7
Assay: Growth inhibition of MCF7 cells expressing ER and antiestrogen binding sites
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): COC(=O)[C@H](c1ccc2ccccc2c1)[C@@H]1CCCN1.Cl
InChIKey: LNRRULQAAZSSON-IDVLALEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 269.34, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCN(C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: MSQFCWWHCMTEME-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Compound was tested for its inhibitory activity against B/Beijing/1/87 (N2) sialidases.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP -0.95, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): CCCN(C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: QPJWMZVTNXFTKV-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/USSR/90/77 (N1) sialidases.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 341.37, ALogP -1.42, HBA 5, HBD 5, PSA 157.84, QED 0.29
Compound (SMILES): CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: XKNMPXLJYWBFDU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 545.7, ALogP 7.96, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N
InChIKey: NKENBBIXEGPQLS-UFGQHTETSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by B Victoria virus grown in hen eggs
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 290.27, ALogP -3.1, HBA 7, HBD 6, PSA 162.34, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1F
InChIKey: JQTFXOHYNAIVNX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist activity tested for transactivation in human PPAR gamma-Gal4 chimeric COS-1 cells
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 495.57, ALogP 6.44, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: MZIXKXKPGPURRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 491.61, ALogP 6.69, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: LOLZZGVVIXBCSY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.58, ALogP 6.3, HBA 6, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): COC(=O)[C@H](c1ccc2cc(Br)ccc2c1)[C@@H]1CCCN1.Cl
InChIKey: CILWLMBNWLKAGT-IDVLALEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 348.24, ALogP 3.61, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChIKey: ULFRLSNUDGIQQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3ncnn3C)cc12
InChIKey: NOKSXBRHWWPFDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.38, ALogP 1.99, HBA 4, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)OCCN1CCCC1
InChIKey: CYVORFBBJKNNDO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.2, ALogP 3.17, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCNC(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: BDYHQWUWGLFSBM-MCTJEOJPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 504.54, ALogP 0.09, HBA 6, HBD 8, PSA 223.8, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: ZFZVYSICUUKDOM-NAWCWAQPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.52, ALogP -0.3, HBA 6, HBD 8, PSA 223.8, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@H]1CCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: OSSXZMGUOCXWFB-QOYWWYNISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 516.56, ALogP 0.18, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): CCN(CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)/C=C/c1ccc(NC(=N)N)cc1
InChIKey: CWVQODLQZGJANH-DWRXGZBISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 518.57, ALogP 0.43, HBA 6, HBD 7, PSA 215.01, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](S)NC(=O)[C@H](N)CCCCN)C(=O)O
InChIKey: JCTKMPHTQNNOEU-RZFRIWOHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 626.85, ALogP 0.35, HBA 9, HBD 7, PSA 196.95, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](S)NC(=O)[C@H](N)CCCCN)c1ccccc1)C(=O)O
InChIKey: WYRYVFKNAKYOEK-PHGOAHNDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 612.82, ALogP 0.48, HBA 9, HBD 7, PSA 196.95, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](S)NC(=O)[C@H](N)CCCCN)C(C)(C)C)c1ccccc1)C(=O)O
InChIKey: JHRIEOQKOXMHHX-RLTOQUHHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 612.82, ALogP 0.53, HBA 9, HBD 8, PSA 205.74, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](S)NC(=O)[C@H](N)CCCCN)C(=O)O
InChIKey: HRBYLFMJMRLSCD-SQSAXNKISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 638.86, ALogP 0.57, HBA 9, HBD 6, PSA 188.16, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](S)NC(=O)[C@H](N)CCCCN)C(C)C)C(=O)O
InChIKey: DFNOKXHMHRDRNE-QDKCGITRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 612.82, ALogP 0.01, HBA 9, HBD 8, PSA 205.74, QED 0.06
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2n(n1)CCCN(CCC1CCNCC1)C2=O)C(=O)O
InChIKey: VYKRADAUJUCJRE-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of L-736,622 from purified resting Fibrinogen Receptor
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 512.63, ALogP 0.02, HBA 8, HBD 4, PSA 162.73, QED 0.3
Compound (SMILES): C[C@H](CC(=O)O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
InChIKey: SFFMYDBKYYBJRY-HIFRSBDPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 353.46, ALogP 0.98, HBA 4, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](S)NC(=O)[C@H](N)CCCCN)C(C)(C)C)C(=O)O
InChIKey: TZGPBIZTBHUSEI-XMLSHEPFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 638.86, ALogP 0.62, HBA 9, HBD 7, PSA 196.95, QED 0.08
Compound (SMILES): C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@@H]2O[C@@]2(C)C[C@@H]2C=C(C(=O)O2)[C@@H](OC(C)=O)C1
InChIKey: WJKBXPONHMNWTM-JRQYWZTFSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 430.45, ALogP 3.21, HBA 8, HBD 0, PSA 104.57, QED 0.31
Compound (SMILES): C=C(CO)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: YZHFJOLZJGYJEL-CHICZLJJSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 476.48, ALogP 1.98, HBA 10, HBD 1, PSA 137.33, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1Cc2oc(cc2CO)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@@H](OC(C)=O)C1
InChIKey: HRWQXDZVHNBGAU-QEZNSZSOSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 418.44, ALogP 2.13, HBA 8, HBD 1, PSA 111.03, QED 0.45
Compound (SMILES): CC(=O)O[C@H]1C[C@H](C2(C)CO2)[C@@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]13O[C@H]23
InChIKey: FXDXTJXKPXLNSW-YPXXXPCLSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.48, ALogP 2.22, HBA 10, HBD 0, PSA 129.63, QED 0.36
Compound (SMILES): C=C(C=O)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: MEFFELURXRIWBN-CHICZLJJSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: In vitro ability to inhibit the binding of [125I]alpha-bungarotoxin to Nicotinic acetylcholine receptor on membranes prepared from the electric organs of Torpedo californica
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 474.46, ALogP 2.18, HBA 10, HBD 0, PSA 134.17, QED 0.21
Compound (SMILES): C=C(CO)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1O)OC3=O
InChIKey: VYEIAQHPZWBDHX-NAXQBTESSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 434.44, ALogP 1.4, HBA 9, HBD 2, PSA 131.26, QED 0.41
Compound (SMILES): C=C(CO)[C@H]1C[C@H](O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: JHGPMYNXJUTSNA-UZSUROCWSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 434.44, ALogP 1.4, HBA 9, HBD 2, PSA 131.26, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1C[C@H](C2(C)CO2)[C@@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@@H]2C=C1C(=O)O2
InChIKey: ZKPQWDXTJKFKDU-SZTWMKIDSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 460.48, ALogP 3, HBA 9, HBD 0, PSA 117.1, QED 0.38
Compound (SMILES): C=C(C(=O)OC)[C@H]1C[C@H](OC(C)=O)C2=C[C@@H](C[C@]3(C)O[C@H]3c3cc(C)c(o3)[C@@H]1OC(C)=O)OC2=O
InChIKey: DORQEQXBYZYXMV-PNCPNADGSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 488.49, ALogP 2.94, HBA 10, HBD 0, PSA 130.87, QED 0.27
Compound (SMILES): C=C(C)[C@H]1C[C@H](OC(C)=O)C2=C[C@@H](C[C@]3(C)O[C@H]3c3cc(C)c(o3)[C@@H]1OC(C)=O)OC2=O
InChIKey: BSRQZDCQSDYEKJ-SQDRVSCESA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 444.48, ALogP 3.79, HBA 8, HBD 0, PSA 104.57, QED 0.3
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: PVNQAXDNDZYXIW-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.46, ALogP 2.06, HBA 5, HBD 3, PSA 118.63, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCNC(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: BDYHQWUWGLFSBM-MCTJEOJPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 504.54, ALogP 0.09, HBA 6, HBD 8, PSA 223.8, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: ZFZVYSICUUKDOM-NAWCWAQPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 490.52, ALogP -0.3, HBA 6, HBD 8, PSA 223.8, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@H]1CCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: OSSXZMGUOCXWFB-QOYWWYNISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.56, ALogP 0.18, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): CCN(CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)/C=C/c1ccc(NC(=N)N)cc1
InChIKey: CWVQODLQZGJANH-DWRXGZBISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 518.57, ALogP 0.43, HBA 6, HBD 7, PSA 215.01, QED 0.1
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2n(n1)CCCN(CCC1CCNCC1)C2=O)C(=O)O
InChIKey: VYKRADAUJUCJRE-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]L-692884 from purified Fibrinogen Receptor activated by coating onto yttrium silicate
Measurement: ED50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 512.63, ALogP 0.02, HBA 8, HBD 4, PSA 162.73, QED 0.3
Compound (SMILES): C[C@H](CC(=O)O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
InChIKey: SFFMYDBKYYBJRY-HIFRSBDPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human umbilical vein endothelial cell adhesion to fibrinogen
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 353.46, ALogP 0.98, HBA 4, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): C=C(C=O)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: MEFFELURXRIWBN-CHICZLJJSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: In vitro ability to inhibit the binding of [125I]alpha-bungarotoxin to Nicotinic acetylcholine receptor on membranes prepared from the electric organs of Torpedo californica
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 474.46, ALogP 2.18, HBA 10, HBD 0, PSA 134.17, QED 0.21
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: PVNQAXDNDZYXIW-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 421.46, ALogP 2.06, HBA 5, HBD 3, PSA 118.63, QED 0.58
Compound (SMILES): C[C@H](CC(=O)O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
InChIKey: SFFMYDBKYYBJRY-HIFRSBDPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human umbilical vein endothelial cell adhesion to vitronectin
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 353.46, ALogP 0.98, HBA 4, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: LBVIZFWUIQSZHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 273.3, ALogP 3.2, HBA 2, HBD 2, PSA 68.68, QED 0.66
Compound (SMILES): C[C@H](CC(=O)O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
InChIKey: SFFMYDBKYYBJRY-HIFRSBDPSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human umbilical vein endothelial cell adhesion to fibronectin
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 353.46, ALogP 0.98, HBA 4, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15125
Assay: Growth inhibition of MCF7 cells expressing ER and antiestrogen binding sites
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@@H]2O[C@@]2(C)C[C@@H]2C=C(C(=O)O2)[C@@H](OC(C)=O)C1
InChIKey: WJKBXPONHMNWTM-JRQYWZTFSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 430.45, ALogP 3.21, HBA 8, HBD 0, PSA 104.57, QED 0.31
Compound (SMILES): C=C(CO)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: YZHFJOLZJGYJEL-CHICZLJJSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 476.48, ALogP 1.98, HBA 10, HBD 1, PSA 137.33, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1Cc2oc(cc2CO)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@@H](OC(C)=O)C1
InChIKey: HRWQXDZVHNBGAU-QEZNSZSOSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 418.44, ALogP 2.13, HBA 8, HBD 1, PSA 111.03, QED 0.45
Compound (SMILES): CC(=O)O[C@H]1C[C@H](C2(C)CO2)[C@@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]13O[C@H]23
InChIKey: FXDXTJXKPXLNSW-YPXXXPCLSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.48, ALogP 2.22, HBA 10, HBD 0, PSA 129.63, QED 0.36
Compound (SMILES): C=C(C=O)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: MEFFELURXRIWBN-CHICZLJJSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: In vitro ability to inhibit the binding of [125I]alpha-bungarotoxin to Nicotinic acetylcholine receptor on membranes prepared from the electric organs of Torpedo californica
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 474.46, ALogP 2.18, HBA 10, HBD 0, PSA 134.17, QED 0.21
Compound (SMILES): C=C(CO)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1O)OC3=O
InChIKey: VYEIAQHPZWBDHX-NAXQBTESSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 434.44, ALogP 1.4, HBA 9, HBD 2, PSA 131.26, QED 0.41
Compound (SMILES): C=C(CO)[C@H]1C[C@H](O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: JHGPMYNXJUTSNA-UZSUROCWSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 434.44, ALogP 1.4, HBA 9, HBD 2, PSA 131.26, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1C[C@H](C2(C)CO2)[C@@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@@H]2C=C1C(=O)O2
InChIKey: ZKPQWDXTJKFKDU-SZTWMKIDSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 460.48, ALogP 3, HBA 9, HBD 0, PSA 117.1, QED 0.38
Compound (SMILES): C=C(C(=O)OC)[C@H]1C[C@H](OC(C)=O)C2=C[C@@H](C[C@]3(C)O[C@H]3c3cc(C)c(o3)[C@@H]1OC(C)=O)OC2=O
InChIKey: DORQEQXBYZYXMV-PNCPNADGSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 488.49, ALogP 2.94, HBA 10, HBD 0, PSA 130.87, QED 0.27
Compound (SMILES): C=C(C)[C@H]1C[C@H](OC(C)=O)C2=C[C@@H](C[C@]3(C)O[C@H]3c3cc(C)c(o3)[C@@H]1OC(C)=O)OC2=O
InChIKey: BSRQZDCQSDYEKJ-SQDRVSCESA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 444.48, ALogP 3.79, HBA 8, HBD 0, PSA 104.57, QED 0.3