lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCCN1CCN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: NPJJUFNUABZHLO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards Dopamine receptor D1 in rat tissue homogenate using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 431.99, ALogP 2.99, HBA 5, HBD 1, PSA 43.75, QED 0.81
Compound (SMILES): Cc1ccccc1-c1cn(-c2ccccc2)c2ncnc(N)c12
InChIKey: CWUGNRVNSPIEKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 300.37, ALogP 3.98, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: HSMLARUPPTWPOC-FSPWUOQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Low binding affinity for dopamine D-2 receptor from bovine anterior pituitary membrane, using radioligand [3H]spiroperidol in bovine anterior pituitary membranes
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.49, ALogP 3.89, HBA 3, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: QDQUCDNSPXERBH-DAXOMENPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Low binding affinity for dopamine D-2 receptor from bovine anterior pituitary membrane, using radioligand [3H]spiroperidol
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 321.49, ALogP 3.59, HBA 4, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)cc1
InChIKey: KOFGCEDKGQUYDQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 316.36, ALogP 3.68, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(C#N)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: QXILTVSZVUBYFU-TWNSHOTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 585.77, ALogP 5.9, HBA 6, HBD 1, PSA 85.39, QED 0.3
Compound (SMILES): CCN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC
InChIKey: DSJSKPAKOSGGPL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 751.15, ALogP 9.98, HBA 6, HBD 0, PSA 65.56, QED 0.07
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1)Cc1ccccc1
InChIKey: CIZMEDUDJZCVBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 665.06, ALogP 8.7, HBA 2, HBD 0, PSA 40.62, QED 0.07
Compound (SMILES): CCCN1C[C@H](CC#N)C[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: HTANBLUUDJMCIQ-DAXOMENPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Low binding affinity for dopamine D-2 receptor from bovine anterior pituitary membrane, using radioligand [3H]spiroperidol
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 300.4, ALogP 3.14, HBA 4, HBD 2, PSA 67.49, QED 0.84
Compound (SMILES): CCCN1C[C@H](CC#N)C[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: RPCWJOWQGVSUFN-FSPWUOQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Low binding affinity for dopamine D-2 receptor from bovine anterior pituitary membrane, using radioligand [3H]spiroperidol in bovine anterior pituitary membranes
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 284.4, ALogP 3.44, HBA 3, HBD 1, PSA 47.26, QED 0.92
Compound (SMILES): N=C(N)c1cccc(-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)c1
InChIKey: KUZWQHAZGZZCGJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 504.38, ALogP 5.84, HBA 4, HBD 4, PSA 120.96, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(C(=N)N[C@H](Cc2c[nH]c3ccccc23)c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: BKTYEOBBEGICIU-AREMUKBSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human sst2 receptor expressed in CHO cells
Measurement: Ki = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 461.61, ALogP 6.75, HBA 2, HBD 4, PSA 80.35, QED 0.17
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MTNHVRVNPHORLA-STQMWFEESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 35250 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.39, ALogP 0.72, HBA 4, HBD 2, PSA 86.71, QED 0.83
Compound (SMILES): C/C(S)=N/[C@H]1CCCCNC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: HWIHFQSDJBSOLW-BMBVYFOJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against binding of Src protein tyrosine kinase SH2 domain to biotinylated EPQY*EEIPI Peptide by ELISA.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 838.92, ALogP -0.16, HBA 10, HBD 9, PSA 288.02, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC(F)(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: NYXHSNJGOQCTBS-MQMFKJKRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory activity against human dopamine transporter at 10 uM
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 644.75, ALogP 6.93, HBA 6, HBD 1, PSA 70.83, QED 0.22
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C2NC(C(=O)O)CS2)c1O
InChIKey: CXFXHBNEDOKOBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 93400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 350.29, ALogP 0.49, HBA 7, HBD 5, PSA 149.21, QED 0.47
Compound (SMILES): CCCn1c(=O)c2nc(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)[nH]c2n(CCC)c1=O
InChIKey: WCTROWWKIKVJMP-BZLHJXTRSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: KB for inhibition of adenylate cyclase stimulation in human platelet membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.5, ALogP 3.17, HBA 5, HBD 1, PSA 72.68, QED 0.88
Compound (SMILES): CCCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: LWBGXTORWSRDHX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Gelatinase B, matrix metalloprotease-9
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 288.35, ALogP 2.26, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CCc1sc(N)nc1-c1ccccc1
InChIKey: JPFFDVPXYBZEPP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 204.3, ALogP 2.95, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): COC(=O)c1cc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: OJODISRNMRYALN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.6, ALogP 4.75, HBA 6, HBD 3, PSA 117.42, QED 0.2
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: UTWJCPYPHXPKCM-HOPUUNBDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity for Prostanoid EP2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 4.72, HBA 5, HBD 4, PSA 97.99, QED 0.24
Compound (SMILES): O=[N+]([O-])c1c(Cl)c(O)c(Cl)c([N+](=O)[O-])c1Nc1c([N+](=O)[O-])c(Cl)c(O)c(Cl)c1[N+](=O)[O-]
InChIKey: VAXGTUNIOSKHIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 518.99, ALogP 5.09, HBA 11, HBD 3, PSA 225.05, QED 0.26
Compound (SMILES): O=C(NO)c1cc(O)c(O)c(O)c1
InChIKey: XZPJXKWQNHZMNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 185.13, ALogP -0.08, HBA 5, HBD 5, PSA 110.02, QED 0.24
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: NNRYJLARUIVRRO-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, Matrix metalloprotease-7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.28, ALogP 1.93, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CCCCCCCCOc1ccc(CC2(C)C(=O)NC(=O)NC2=O)cc1
InChIKey: UXMLHHOBOIXMAT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Gelatinase B, matrix metalloprotease-9
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 360.45, ALogP 3.34, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): CCCCCCC1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=S)NC1=O
InChIKey: RHCPIVUQTCESEP-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, Matrix metalloprotease-7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.51, ALogP 4.09, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OCC#CCOC(=O)Nc1cnccn1
InChIKey: SWIPVSPLUXWKTL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 682.72, ALogP 5.08, HBA 13, HBD 2, PSA 189.53, QED 0.17
Compound (SMILES): CCOC(=O)c1sc(N)nc1-c1ccccc1
InChIKey: OZMXFXOHCUEEPD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 248.31, ALogP 2.57, HBA 5, HBD 1, PSA 65.21, QED 0.85
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CNCCO)cc3)c3ncnc(N)c23)c1
InChIKey: QGPSFIYTQAONCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tested in vitro for inhibition of KDR-receptor tyrosine kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.46, ALogP 2.76, HBA 7, HBD 3, PSA 98.22, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(CNCCO)cc1
InChIKey: WGNQPAWFLWLKBL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Tested in vitro for inhibition of serine/threonine kinase Cdc2
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-RVXRWRFUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): Cc1cccc(SCC(O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: JQFLCIIQNZIBOE-ONFJWMFVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity for Prostanoid EP2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.6, ALogP 4.01, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): CCOP(=O)(CCc1ccccc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: DWFUVVZGNJNHKO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.4, ALogP 3.39, HBA 4, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): O=C(O)c1cnc2c([N+](=O)[O-])cccc2c1O
InChIKey: BMIZBCVEHSUUNO-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5655 nM (pChEMBL 5.25)
Descriptors: MW 234.17, ALogP 1.55, HBA 5, HBD 2, PSA 113.56, QED 0.6
Compound (SMILES): CN1C(=O)NC(=O)C(C)(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: DKXJVAHFRHPDKE-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, Matrix metalloprotease-7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.34, ALogP 2.44, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@@H](N)CC3)nc21
InChIKey: IKKPOUJRFXLTCL-OKILXGFUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@@](O)(C(=O)O)C[C@H](O)[C@@H]1O
InChIKey: CWVRJTMFETXNAD-KJOPMHRFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2nccnc2CC1C(=O)NO
InChIKey: JFMSSTVXWKCAJH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.35, ALogP 1.27, HBA 7, HBD 2, PSA 113.88, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1CNCCO
InChIKey: PISPWRJZOUBGAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: BRXOSTDCWWZMCS-DPZBCOQUSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of integrin alpha4-beta7 adhesion to JY cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 611.7, ALogP 2.9, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): O=C1Nc2ncc(Br)cc2/C1=C/c1cccc(Oc2ccccc2)c1
InChIKey: ZAQPJTWHEWHPNC-ZDLGFXPLSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.24, ALogP 5.13, HBA 3, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3nc(CCC(=O)O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: XIGZPTTUWNOELV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.61, ALogP 4.38, HBA 6, HBD 4, PSA 141.31, QED 0.2
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(Cl)c1)cn2-c1ccccc1
InChIKey: KKYWVNPRFIJNKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tested in vitro for inhibition of KDR-receptor tyrosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.78, ALogP 4.32, HBA 4, HBD 1, PSA 56.73, QED 0.6
Compound (SMILES): COc1cccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)c1
InChIKey: JSPJGKUIWGWCRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.36, ALogP 3.68, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3cc(C(=O)NC(CC(=O)O)C(=O)O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: QQDPCXQBUIPYIA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 598.66, ALogP 3.62, HBA 7, HBD 6, PSA 194.82, QED 0.12
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3cc(C(=O)N(C)C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: ARIHJQCCGOLEBN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 510.64, ALogP 4.67, HBA 5, HBD 3, PSA 111.43, QED 0.26
Compound (SMILES): CCOC(=O)c1cc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: GZQUAMYUGNEUFF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.63, ALogP 5.14, HBA 6, HBD 3, PSA 117.42, QED 0.18
Compound (SMILES): COc1cccc(-c2cn(-c3cccc(CO)c3)c3ncnc(N)c23)c1
InChIKey: DHKJMXHLKKNTKJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.39, ALogP 3.17, HBA 6, HBD 2, PSA 86.19, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(N)C(C2)N(CC2CC2)CCC314
InChIKey: FMWAPMNLTHJZRN-NNMXSAHVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Evaluated for the binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand in guinea pig
Measurement: Ki = 7325 nM (pChEMBL 5.130000114440918)
Descriptors: MW 427.55, ALogP 3.84, HBA 4, HBD 2, PSA 63.51, QED 0.67
Compound (SMILES): COC(=O)CN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
InChIKey: PDTSGHYUFYPPDH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 525.66, ALogP 4.27, HBA 7, HBD 3, PSA 124.32, QED 0.19
Compound (SMILES): CC(=N)N1CCC(N(C(=O)CCC(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: RFKOWMIZGSXCQX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 553.67, ALogP 4.49, HBA 6, HBD 4, PSA 152.39, QED 0.19
Compound (SMILES): CCOC(=O)CCC(=O)N(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
InChIKey: VDNPLNQWHWITBZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 581.72, ALogP 4.97, HBA 7, HBD 3, PSA 141.39, QED 0.14
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ncccc32)c2ccccc21
InChIKey: RJBBKRZRJMHITR-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CC(=N)N1CCC(N(CC(C)C(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: ZVZMASPVTUJLPJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 539.68, ALogP 4.82, HBA 6, HBD 4, PSA 135.32, QED 0.19
Compound (SMILES): COC(=O)C(C)CN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
InChIKey: NKIYBUFLKCGVNM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 553.71, ALogP 4.91, HBA 7, HBD 3, PSA 124.32, QED 0.16
Compound (SMILES): CC(=N)N1CCC(N(CCCC(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: DDMAASAAMQWCEV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 539.68, ALogP 4.96, HBA 6, HBD 4, PSA 135.32, QED 0.18
Compound (SMILES): COC(=O)CCCN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
InChIKey: DCMAFNXBSDZERX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 553.71, ALogP 5.05, HBA 7, HBD 3, PSA 124.32, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1cccnc1
InChIKey: NNXCMHJFFYTMCA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 661.7, ALogP 3.64, HBA 13, HBD 2, PSA 176.22, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccn1
InChIKey: PIWOCJNYDKRQRS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 661.7, ALogP 3.64, HBA 13, HBD 2, PSA 176.22, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccc1
InChIKey: CKAWNKDSMUUPOR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 660.71, ALogP 4.25, HBA 12, HBD 2, PSA 163.33, QED 0.22
Compound (SMILES): CCOC(=O)c1cnc(NCCCNc2ncc(C(=O)OCC)c(O)n2)nc1O
InChIKey: YJJPGRNCMKXWFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 406.4, ALogP 0.95, HBA 12, HBD 4, PSA 168.68, QED 0.33
Compound (SMILES): O=CN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: OAJBJXKXMDIMEQ-NNMXSAHVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 441.53, ALogP 3.33, HBA 4, HBD 3, PSA 77.59, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(-c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: WBMBLPWFXWGOMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 366.2, ALogP 2.4, HBA 10, HBD 2, PSA 213.02, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4CCF)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: BNEYLUYLEILILO-AMLGIXIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 460.55, ALogP 4.02, HBA 5, HBD 2, PSA 57.86, QED 0.62
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2CCF)C[C@@]3(O)C1C5
InChIKey: DQJXRRAONCGJHB-RDGOQYLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 116.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 420.48, ALogP 3.24, HBA 5, HBD 2, PSA 57.86, QED 0.67
Compound (SMILES): CCCc1c(OCCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: SUBJAJAOVHMPAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CCCc1c(OCCCOc2ccccc2CC(=O)O)ccc2c(-c3ccccc3)noc12
InChIKey: XJZKZXRCUUNPQX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 445.52, ALogP 5.92, HBA 5, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CCCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: IPDYXCBKGJWHOF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 482.63, ALogP 5.31, HBA 5, HBD 3, PSA 104.01, QED 0.25
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: POZFPYZCVYTCQZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Inhibition of [3H]SCH-23390 binding to Dopamine receptor D1 of bovine striatum
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3cc(C(=O)O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: BBWBXXXHSPWATD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 483.57, ALogP 4.67, HBA 5, HBD 4, PSA 128.42, QED 0.23
Compound (SMILES): COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIKey: NQWVSMVXKMHKTF-JKSUJKDBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.42, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: LYOPDHNZJQBGAC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)
Measurement: Kd = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 605.74, ALogP 4.18, HBA 10, HBD 2, PSA 158.7, QED 0.24
Compound (SMILES): CC(=O)C1=C(NNC(=O)c2ccccn2)[C@@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12
InChIKey: BNHBAAWGODPKCE-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 463.45, ALogP 1.9, HBA 9, HBD 4, PSA 154.92, QED 0.3
Compound (SMILES): O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: COVFEVWNJUOYRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 322.23, ALogP 1.13, HBA 8, HBD 6, PSA 164.75, QED 0.28
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4CCCF)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: YVTDFKWJICCMTQ-SXNYVGIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 474.58, ALogP 4.41, HBA 5, HBD 2, PSA 57.86, QED 0.58
Compound (SMILES): CCCn1c2c(c3ccccc31)C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: BAAJOVWJVHHJDR-SXNYVGIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.59, ALogP 4.46, HBA 5, HBD 2, PSA 57.86, QED 0.61
Compound (SMILES): CCn1c2c(c3ccccc31)C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: CMWRRNPRWLSKFN-AMLGIXIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.56, ALogP 4.07, HBA 5, HBD 2, PSA 57.86, QED 0.64
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIKey: FLEQTIDRWGGTRR-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 329.2, ALogP 3.26, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(O)C(CSSCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UMGXLEJJKAWCHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 572.49, ALogP 3.13, HBA 14, HBD 4, PSA 271.22, QED 0.1
Compound (SMILES): CCCc1c(OCCCCOc2cccc(C(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: SVBBMAZHJYPQMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 445.52, ALogP 6.38, HBA 5, HBD 1, PSA 81.79, QED 0.27
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1
InChIKey: KGUVBHLPMGERAT-NIYFSFCBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease 2
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 374.42, ALogP 3.64, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: VTTZSIFCKKPQTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration of compound against acetylcholinesterase from human erythrocytes at pH=7.0
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 725.12, ALogP 8.72, HBA 4, HBD 0, PSA 59.08, QED 0.06
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3nc(C(C)(C)C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: BPAQJTYBGWPSRM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 496.66, ALogP 5.66, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1cnccn1
InChIKey: SQHRONMOLLICCQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 662.69, ALogP 3.04, HBA 14, HBD 2, PSA 189.11, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccncc1
InChIKey: PQJLYRULHJYQDW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 661.7, ALogP 3.64, HBA 13, HBD 2, PSA 176.22, QED 0.22
Compound (SMILES): N=C(N)c1ccc(CNc2ccc3ccn(Cc4ccc(C(=N)N)cc4)c3c2)cc1
InChIKey: JSNQWVTZRUUWMP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 396.5, ALogP 3.87, HBA 4, HBD 5, PSA 116.7, QED 0.24
Compound (SMILES): N=C(N)c1ccc(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)cc1
InChIKey: NEVMDYGUHHBCRG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 483.58, ALogP 6.36, HBA 4, HBD 4, PSA 113.9, QED 0.16
Compound (SMILES): COc1ccc2c(c1)C(CCCCN1CCN(c3ccccc3OC)CC1)=CCC2
InChIKey: HBJIMGXWEHAIDQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 406.57, ALogP 5.03, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): CN(C)C(=O)COc1ccc2c3ccccc3n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1
InChIKey: SBSZVKMEHYGLPD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.54, ALogP 4.75, HBA 4, HBD 2, PSA 84.34, QED 0.29
Compound (SMILES): CCOC(=O)CCC(=O)N(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
InChIKey: MEWPKKDIYAHCHV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 581.72, ALogP 4.97, HBA 7, HBD 3, PSA 141.39, QED 0.14
Compound (SMILES): CC(=N)N1CCC(N(CC(C)C(=O)O)c2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: QFVNCLWGZGECGE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 539.68, ALogP 4.82, HBA 6, HBD 4, PSA 135.32, QED 0.19
Compound (SMILES): CCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: GWVRRZASHHOARI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 618.78, ALogP 4.96, HBA 9, HBD 2, PSA 145.81, QED 0.24
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)CCC2
InChIKey: XGJBTUNWSSZAJD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 432.53, ALogP 5.74, HBA 3, HBD 0, PSA 15.71, QED 0.58
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: JABMRQOJSAZJAD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.58, ALogP 4.67, HBA 5, HBD 3, PSA 104.01, QED 0.3
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CNCCO)c1
InChIKey: MDPXBTVEVMPBMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tested in vitro for inhibition of KDR-receptor tyrosine kinase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): CCC(C)c1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: VAFXSZNDHFVLNK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 496.66, ALogP 5.88, HBA 5, HBD 3, PSA 104.01, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3OC)CC1)=CCC2
InChIKey: MXEYHCIDRRWILS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 392.54, ALogP 4.64, HBA 4, HBD 0, PSA 24.94, QED 0.69
Compound (SMILES): COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2
InChIKey: FUCWJKJZOHOLEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 358.3, ALogP 2.85, HBA 7, HBD 2, PSA 119.36, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CNc2ccc3ccn(-c4ccc(C(=N)N)cc4)c3c2)cc1
InChIKey: VNQKECPRYVZURH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.47, ALogP 3.81, HBA 4, HBD 5, PSA 116.7, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCC2CCCc3ccsc32)CC1
InChIKey: LDTVGAHUVYKQFB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 370.56, ALogP 4.78, HBA 4, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1C(c1cc(Br)c(O)c(Br)c1)c1ccc(Br)c(O)c1Br
InChIKey: UEWLSRJNAUUMPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 635.93, ALogP 7.03, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3nc(C(C)C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: LOITXWAIWLBDGR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 482.63, ALogP 5.49, HBA 5, HBD 3, PSA 104.01, QED 0.25
Compound (SMILES): O=C(c1ccc(O)cc1O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: HKDQDHNTRCZHQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 88200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.21, ALogP 2.05, HBA 9, HBD 2, PSA 186.95, QED 0.46
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: DNIIBGYNGASUDE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)
Measurement: Kd = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 636.75, ALogP 2.75, HBA 12, HBD 2, PSA 171.17, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)C(=O)NO)C(=O)N[C@@H](C)c1ccccc1
InChIKey: IHNYAHCZDRILEC-AAEUAGOBSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 321.38, ALogP 0.9, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CCCCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: LICJLIVFDQFASY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 418.43, ALogP 3.26, HBA 5, HBD 2, PSA 88.1, QED 0.3
Compound (SMILES): CCCc1c(OCCCCOc2cccc(CCC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: DQINTDUSYVMMHS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 473.57, ALogP 6.7, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: DECIPOUIJURFOJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 217.31, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCC)cc2)cc1
InChIKey: SFQDUATXFZWGHZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.46, ALogP 2.4, HBA 8, HBD 0, PSA 105.2, QED 0.54
Compound (SMILES): N=C(N)c1ccc(-n2ccc3ccc(NCc4cccc(C(=N)N)c4)cc32)cc1
InChIKey: NDVYPPXCMRMWBA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 382.47, ALogP 3.81, HBA 4, HBD 5, PSA 116.7, QED 0.26
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)ncn3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: AWEIIFPVOMBPBD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 440.55, ALogP 4.36, HBA 5, HBD 3, PSA 104.01, QED 0.32
Compound (SMILES): CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: XUCUUSDIHUJLCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 300.37, ALogP 4.13, HBA 4, HBD 1, PSA 42.74, QED 0.62
Compound (SMILES): CCCc1c(OCCCCOc2cccc(OC(C)(C)C(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: CNAGWDCLNROSMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 503.6, ALogP 6.93, HBA 6, HBD 1, PSA 91.02, QED 0.2
Compound (SMILES): CCCc1c(OCCCOc2cccc(CCC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: ZGQPKUCHZRPIDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25