lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)O)c1
InChIKey: LREWFVYIDKQTCI-FLPZBXERSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: VKSVQVYACBUCLQ-AEVILUGTSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 529.68, ALogP 6.41, HBA 5, HBD 1, PSA 72.47, QED 0.24
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: VQDKNZHEUFCAEA-ZXCYXOSYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 529.68, ALogP 6.41, HBA 5, HBD 1, PSA 72.47, QED 0.24
Compound (SMILES): O=C(O)/C=C/c1ccccc1C/C=C/c1ccccc1
InChIKey: LDBYEQVSQBZSEH-BDXQXIFWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 264.32, ALogP 4.04, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccccc1C/C=C/c1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: HOAMCXAQSGXFFN-XEIPJVJCSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.53, ALogP 4.52, HBA 4, HBD 1, PSA 63.24, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccccc1/C=C/Cc1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: PEXWYCRWRXGYBH-XIFKOZHTSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.53, ALogP 4.52, HBA 4, HBD 1, PSA 63.24, QED 0.58
Compound (SMILES): COc1ccc(/C=C/Cc2ccccc2/C=C/C(=O)O)cc1
InChIKey: UIMOCAMZLBHNCQ-CTLAPNPFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 294.35, ALogP 4.05, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): COc1ccc(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)cc1
InChIKey: FILFMHYETWZKSH-GLDNGRHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 439.56, ALogP 4.53, HBA 5, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): COc1ccc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)cc1
InChIKey: FOWNATDGGRVFPX-QUUIIRRUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 439.56, ALogP 4.53, HBA 5, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): COc1cc(/C=C/Cc2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1
InChIKey: UZOKLIQHROZOQA-GUNRCEPCSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 400.47, ALogP 5.63, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): COc1cc(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)ccc1OCc1ccccc1
InChIKey: LLYRAKUTPUBVDD-REFRTJCBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 545.68, ALogP 6.11, HBA 6, HBD 1, PSA 81.7, QED 0.23
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YJSFAHMGDRBZGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc3c(cc1O)OC(C)(C)C=C3)O2
InChIKey: XPMCEWWRVJLSLM-NRFANRHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 422.48, ALogP 5.2, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3
InChIKey: XIWCDUHPYMOFIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX-1 assessed as PGE2 production from arachidonic acid after 20 mins enzyme immunoassay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
InChIKey: PKGPGSWPKRHPKB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human FXa using prothrombin at 37 degC
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 533.55, ALogP 4.92, HBA 5, HBD 1, PSA 84.46, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CSC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)C(=O)O
InChIKey: DAQAKHDKYAWHCG-RWTHQLGUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta5 subunit in human MDA-MB-468 cells using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 376.43, ALogP -1.28, HBA 7, HBD 5, PSA 153.03, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(CCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)[nH]c1=O
InChIKey: JZVUQVMVBXOURL-VMPREFPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activity at mu opioid receptor by guinea pig ileum assay
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 620.8, ALogP 2.35, HBA 8, HBD 7, PSA 196.45, QED 0.13
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIKey: VMEJANRODATDOF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.35, ALogP 3.63, HBA 7, HBD 1, PSA 83.45, QED 0.69
Compound (SMILES): CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: KZJWDPNRJALLNS-VJSFXXLFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as increase in fluorescence for 20 mins by fluorimetric assay
Measurement: IC50 = 28840 nM (pChEMBL 4.539999961853027)
Descriptors: MW 414.72, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RITKWYDZSSQNJI-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 1302.46
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JIGIJNKESDREHJ-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1626.84
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WJCMEGKDEGZUHU-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1642.84
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1cncc21
InChIKey: WXUJAQBSBZLVEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdk1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.26, ALogP 1.85, HBA 4, HBD 2, PSA 79.26, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c1ccnc(C)c1n2C
InChIKey: AJSYZGYPCGTQSU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 17458.22 nM (pChEMBL 4.760000228881836)
Descriptors: MW 226.28, ALogP 3.04, HBA 3, HBD 0, PSA 27.05, QED 0.64
Compound (SMILES): COc1ccc2[nH]c3c[n+](C)ccc3c2c1
InChIKey: UXIBWQLCPYHBSH-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 17458.22 nM (pChEMBL 4.760000228881836)
Descriptors: MW 213.26, ALogP 2.15, HBA 1, HBD 1, PSA 28.9, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1cc[n+](C)cc1n2C
InChIKey: DSZQQMUYRCNRKS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 20941.12 nM (pChEMBL 4.679999828338623)
Descriptors: MW 227.29, ALogP 2.16, HBA 2, HBD 0, PSA 18.04, QED 0.58
Compound (SMILES): COc1ccc2[nH]c3c(C)[n+](C)ccc3c2c1
InChIKey: GKOBEAWUMYEQIP-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 1099.01 nM (pChEMBL 5.960000038146973)
Descriptors: MW 227.29, ALogP 2.46, HBA 1, HBD 1, PSA 28.9, QED 0.64
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: JLSTVOPSMZBZSR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Activity at human NK3 receptor assessed as inhibition of senktide-stimulated inositol phosphate generation in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 427.46, ALogP 4.83, HBA 5, HBD 1, PSA 80.76, QED 0.47
Compound (SMILES): C[n+]1ccc2c(c1)[nH]c1ccc(O)cc12
InChIKey: FTXCPBMJKVPYRT-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 8729.71 nM (pChEMBL 5.059999942779541)
Descriptors: MW 199.23, ALogP 1.85, HBA 1, HBD 2, PSA 39.9, QED 0.53
Compound (SMILES): Cn1c2ccc(O)cc2c2cc[n+](C)cc21
InChIKey: OEJPDCAOADNKRJ-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 32210.69 nM (pChEMBL 4.489999771118164)
Descriptors: MW 213.26, ALogP 1.86, HBA 2, HBD 1, PSA 29.04, QED 0.57
Compound (SMILES): Cc1c2[nH]c3ccc(O)cc3c2cc[n+]1C
InChIKey: ICPRLZDLIOARIN-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 1625.55 nM (pChEMBL 5.789999961853027)
Descriptors: MW 213.26, ALogP 2.16, HBA 1, HBD 2, PSA 39.9, QED 0.55
Compound (SMILES): Cc1c2c(cc[n+]1C)c1cc(O)ccc1n2C
InChIKey: CHMZSXAIQRLCLX-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 2685.34 nM (pChEMBL 5.570000171661377)
Descriptors: MW 227.29, ALogP 2.17, HBA 2, HBD 1, PSA 29.04, QED 0.59
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1[nH]c(=O)c(CCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: AIOLFDZVYRFPMH-VMPREFPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity at delta opioid receptor assessed as inhibition of muscle contraction in mouse vas deferens assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 2.35, HBA 8, HBD 7, PSA 196.45, QED 0.13
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: IRSFLDGTOHBADP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.39, ALogP 4.31, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: FQAUQBOULILEAV-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 252.31, ALogP 3.14, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)cc1
InChIKey: HEIQVRRGXSCNIH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)C(C)C)cn1
InChIKey: RBRIRIIMEHNOLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 394.47, ALogP 4.57, HBA 5, HBD 1, PSA 85.45, QED 0.57
Compound (SMILES): COc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)c1
InChIKey: MNVXKRKUKYAITA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(CC(C)C)C(=O)O)cn1
InChIKey: PZBKYICTVQFMDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 408.5, ALogP 4.96, HBA 5, HBD 1, PSA 85.45, QED 0.51
Compound (SMILES): Cc1oc(-c2ccc(C#N)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: YWXSUMRZNARHPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 433.46, ALogP 3.71, HBA 7, HBD 1, PSA 118.47, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(C)C(=O)O)cn1
InChIKey: UTPWCPSHPUKSMQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 380.44, ALogP 4.32, HBA 5, HBD 1, PSA 85.45, QED 0.63
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: CQPXKOPODPJAKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 382.42, ALogP 3.31, HBA 6, HBD 1, PSA 94.68, QED 0.61
Compound (SMILES): CCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: JTZPVQRNTCZQFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.56
Compound (SMILES): COC(C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: QQJHRCMKKXNPSH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.59
Compound (SMILES): COC(Cc1ccc(OCCc2ccc(Oc3cccc(Cl)c3)cc2C)nc1)C(=O)O
InChIKey: FVHQEMSSJWJWJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.91, ALogP 5.1, HBA 5, HBD 1, PSA 77.88, QED 0.47
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: BAWRNEQKWMKMMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 382.42, ALogP 3.31, HBA 6, HBD 1, PSA 94.68, QED 0.61
Compound (SMILES): CO[C@@](C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: QQJHRCMKKXNPSH-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.59
Compound (SMILES): CCOC(CC)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: NZZMRMMECJETRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 424.5, ALogP 4.48, HBA 6, HBD 1, PSA 94.68, QED 0.48
Compound (SMILES): CCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: LRSMHDKOINPHTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.56
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCC2)cn1
InChIKey: BBQCCIAXNMDNRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.46, ALogP 4.46, HBA 5, HBD 1, PSA 85.45, QED 0.61
Compound (SMILES): COC(C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: HLEQAMRJYWQJCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.59
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: WXJOPUMLDHSETD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@]2(C(=O)O)CCCO2)cn1
InChIKey: WXJOPUMLDHSETD-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCCO2)cn1
InChIKey: HEIMHRZFDOAASV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 422.48, ALogP 4.23, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)nc1
InChIKey: OYWWKKYTRPWVCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCCO2)nc1
InChIKey: NODVIYUFBGWXDK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.48, ALogP 4.23, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)cc1
InChIKey: FMKXCULQTCLWSI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 422.48, ALogP 4.15, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)c1
InChIKey: KBOLGLHRFVZEAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 422.48, ALogP 4.15, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: LZXNJBFDMZQYBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.9, ALogP 4.5, HBA 6, HBD 1, PSA 94.68, QED 0.55
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: UKJMTZGBGIXWHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 442.9, ALogP 4.5, HBA 6, HBD 1, PSA 94.68, QED 0.55
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: MSQZDRAPEIFHNV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 476.45, ALogP 4.86, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)C(=O)O)cn1
InChIKey: XKLUVXAVDPISGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 366.42, ALogP 3.93, HBA 5, HBD 1, PSA 85.45, QED 0.65
Compound (SMILES): CCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: LDGIYJVCIBYBFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.44, ALogP 4.32, HBA 5, HBD 1, PSA 85.45, QED 0.59
Compound (SMILES): CCCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: UKFPJPYDYUTPMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.47, ALogP 4.71, HBA 5, HBD 1, PSA 85.45, QED 0.54
Compound (SMILES): O=c1[nH]cc(F)c(=O)[nH]1
InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 130.08, ALogP -0.8, HBA 2, HBD 2, PSA 65.72, QED 0.48
Compound (SMILES): CCOC(Cc1ccc(OCCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: QOQHJKLBIHRPEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.47, ALogP 4.09, HBA 6, HBD 1, PSA 94.68, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4O)c3o2)cc1
InChIKey: RBTRUVNXLDXHBJ-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV NS5/RNA-dependent RNA polymerase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)cc1
InChIKey: YYRRZFCGMQUACY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)nc1
InChIKey: NSSDNGCVMTYQEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 442.9, ALogP 4.5, HBA 6, HBD 1, PSA 94.68, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)c1
InChIKey: PPRCLJWREXFILH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: HMNYAPVDRLKBJH-STQMWFEESA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant His-tagged Glyoxalase 1 expressed in Sf21-Baculovirus system
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 476.35, ALogP 0.56, HBA 6, HBD 5, PSA 158.82, QED 0.29
Compound (SMILES): Cc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)c1
InChIKey: QEQCZUPXQNXGFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 422.48, ALogP 4.15, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cnc(CC2(C(=O)O)CCCO2)cn1
InChIKey: MAONNETYMMEJLZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 409.44, ALogP 3.24, HBA 7, HBD 1, PSA 107.57, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ncc(CC2(C(=O)O)CCCO2)cn1
InChIKey: KGTUYJFJDIORDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.44, ALogP 3.24, HBA 7, HBD 1, PSA 107.57, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCCO2)nc1
InChIKey: OYWWKKYTRPWVCD-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@]2(C(=O)O)CCCO2)nc1
InChIKey: OYWWKKYTRPWVCD-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3C
InChIKey: RDUORFDQRFHYBF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.28, ALogP 2.38, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)n1
InChIKey: ZVIWALRWYYSHSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 479.46, ALogP 5.95, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: NJCBPLQYZDLBCA-IRXDYDNUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.47, ALogP 0.94, HBA 5, HBD 2, PSA 76.12, QED 0.61
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: YCCUTKPNUYYNML-ROUUACIJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 1.91, HBA 4, HBD 2, PSA 72.88, QED 0.63
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: CKZHFOKQZRZCPF-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.47, ALogP 2.04, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCc2ccccc2-1
InChIKey: NHDDTLMPCVOXFH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 3.97, HBA 2, HBD 2, PSA 61.96, QED 0.48
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: HHKGVQGXRGQBBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 598.61, ALogP 5.57, HBA 9, HBD 2, PSA 108.4, QED 0.21
Compound (SMILES): O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)CCc1ccccc1-3
InChIKey: RAOJISQDGOOXTK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 4.33, HBA 1, HBD 2, PSA 44.89, QED 0.5
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)c3nc(C4CCCCC4)[nH]c3n2)cc1
InChIKey: DXBBMCIVYYJMJC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Activity at human adenosine A1 receptor in CHO cells assessed as effect on CPA induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 353.47, ALogP 6.34, HBA 2, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-FQEVSTJZSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of FGR
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: ILUPZUOBHCUBKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FIFOMEJSIJQOII-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 767.9, ALogP 7.94, HBA 9, HBD 2, PSA 124.89, QED 0.07
Compound (SMILES): Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LUDKSNOGWAPFQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.6, ALogP 5.59, HBA 5, HBD 2, PSA 88.52, QED 0.47
Compound (SMILES): COc1ccccc1C=C1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: CIJSMGMCSXMSIU-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 729.93, ALogP 6.93, HBA 10, HBD 2, PSA 134.12, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4C#N)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: VZPPLAMKJVEBAM-JGCGQSQUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 724.91, ALogP 6.79, HBA 10, HBD 2, PSA 148.68, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccn4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: AXRKKWXXRAOBEV-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 700.89, ALogP 6.32, HBA 10, HBD 2, PSA 137.78, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4cccnc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YWPKBEPJHDRETK-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 700.89, ALogP 6.32, HBA 10, HBD 2, PSA 137.78, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KSGOSYWODFBAFN-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 776, ALogP 8.59, HBA 9, HBD 2, PSA 124.89, QED 0.06
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: FQHHQKOASLDQEQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 596.78, ALogP 6.32, HBA 8, HBD 2, PSA 121.65, QED 0.16
Compound (SMILES): Cc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: SMQYDTWNUNHOFH-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 716.93, ALogP 5.87, HBA 10, HBD 2, PSA 128.13, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: UHIJFHPHVXEEAI-GDLZYMKVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 770.9, ALogP 6.58, HBA 10, HBD 2, PSA 128.13, QED 0.08
Compound (SMILES): COc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: BMFIKSDWRTVGGF-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 732.93, ALogP 5.57, HBA 11, HBD 2, PSA 137.36, QED 0.09
Compound (SMILES): CSc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: QSDXQZWJLWBNKS-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 749, ALogP 6.28, HBA 11, HBD 2, PSA 128.13, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KAYBFGCVDVUQHJ-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 781, ALogP 4.96, HBA 12, HBD 2, PSA 162.27, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4NC4CCCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YLMURQOFHMQRRU-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 800.06, ALogP 7.3, HBA 11, HBD 3, PSA 140.16, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4N4CCOCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: ATBNCVGFQYBJBN-MGBGTMOVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 788.01, ALogP 5.4, HBA 12, HBD 2, PSA 140.6, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4C4CCCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: TXEPPGZBOFIRIR-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 785.05, ALogP 7.61, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: MWQLXEGHOOUBPU-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 779, ALogP 7.23, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccnc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KPJCNJSKWMADIG-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 779.99, ALogP 6.62, HBA 11, HBD 2, PSA 141.02, QED 0.06
Compound (SMILES): COc1cccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)c1
InChIKey: DGBYHJUCTVURMG-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 809.03, ALogP 7.24, HBA 11, HBD 2, PSA 137.36, QED 0.06
Compound (SMILES): COc1ccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)cc1
InChIKey: MZFYCZAOGZJWFS-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 809.03, ALogP 7.24, HBA 11, HBD 2, PSA 137.36, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FWJCVFIDEYATTJ-MGBGTMOVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccc(Cl)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YIZHZCXDMHQFLC-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(-c5ccccc5)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: WFNXNJFAMBCPBZ-VQJSHJPSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 855.1, ALogP 8.89, HBA 10, HBD 2, PSA 128.13, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KKBQYISZBOGNCU-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 796.99, ALogP 7.37, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: VZLURBNPWODETA-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 847, ALogP 8.25, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(S(C)(=O)=O)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FJXGVYVCHDWGPF-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of bovine gelatin
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 857.09, ALogP 6.63, HBA 12, HBD 2, PSA 162.27, QED 0.06