lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: UAIXRPCCYXNJMQ-HPRIMLMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2ccc(-c3ccccc3)cc2)O1
InChIKey: BVPUXTZTKVLZNE-BBUPJTBGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 294.35, ALogP 3.43, HBA 3, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): N#Cc1ccc(COc2cc(Cl)cc(Cl)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIKey: JUNJVPLXYNEFDV-SDKBWNRFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.28, ALogP 4.52, HBA 5, HBD 1, PSA 79.55, QED 0.72
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccc(Cl)cc2)O1
InChIKey: MSLQYFMUGCNWOJ-DOOVEFGSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 427.71, ALogP 5.31, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: ROJBTACXCAQPIG-WDXSNEMHSA-N
Target: G-protein coupled receptor Mth (SINGLE PROTEIN), Drosophila melanogaster
UniProt: O97148
Assay: Binding affinity to Drosophila melanogaster Mth ectodomain
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 3230.64
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OC/C=C/c2ccccc2)O1
InChIKey: XDMKMXBHKVLFCC-FTAQYQEZSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 419.3, ALogP 5.17, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2cccs2)O1
InChIKey: LPIRQOXRYHKRGR-CDJBXZAQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.3, ALogP 4.71, HBA 5, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OC(c2ccccc2)c2ccccc2)O1
InChIKey: UJUPQVJWWVQLAM-LKWCPCFXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.36, ALogP 6.24, HBA 4, HBD 1, PSA 55.76, QED 0.43
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2cccc(F)c2)O1
InChIKey: WZOSJIRHTJHMGO-FZZYSBJUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 411.26, ALogP 4.79, HBA 4, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccco2)O1
InChIKey: XOAHTMYZYSBTNJ-CDJBXZAQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 383.23, ALogP 4.25, HBA 5, HBD 1, PSA 68.9, QED 0.78
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccc(F)cc2)O1
InChIKey: FQZXNMTTYNRQMB-DOOVEFGSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.26, ALogP 4.79, HBA 4, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2cccc(Cl)c2Cl)O1
InChIKey: HWKVNKAHWCZZNW-NUNSBDKSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 287.14, ALogP 3.07, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(OCc3ccccc3)cc2Cl)O1
InChIKey: DXBBUPDMVFEJNJ-WLBISTCBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 393.27, ALogP 4.65, HBA 4, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): CSCOc1cc(Cl)cc(Cl)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: UWMWVRDALNVQGU-WUNPDAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 363.26, ALogP 3.77, HBA 5, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cccc2Cl)O1
InChIKey: JKLKMTBSXMRORM-HOMPQPGZSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.14, ALogP 3.07, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Cc1ccc(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C)c1
InChIKey: NPZQWMBYGQRCHL-QAMKJQMISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 246.31, ALogP 2.38, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)c5c4[C@@H]2[C@H](c2ccc(O)cc2)[C@H]5c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)O[C@H]3c2ccc(O)cc2)cc1
InChIKey: VOANMQWFRWOKSM-ATGKYDEGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 906.94, ALogP 10.43, HBA 12, HBD 10, PSA 220.76, QED 0.08
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2ccccc2Cl)O1
InChIKey: MWTMHMDSZNWXEW-XIJCSBCJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 252.7, ALogP 2.42, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): COCCOCOc1cc(Cl)cc(Cl)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: FNRPSMYZZQFSQR-XCUNLHGCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 391.25, ALogP 3.07, HBA 6, HBD 1, PSA 74.22, QED 0.42
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccccc2)O1
InChIKey: YTUFBVSBCXFOAL-YCZSJOHXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 393.27, ALogP 4.65, HBA 4, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2ccc(Cl)c(Cl)c2)O1
InChIKey: YFRVJUKVERVYCL-XTYQLPPYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 287.14, ALogP 3.07, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Cc1cc(OCc2ccccc2)cc(C)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: ZDJABRMTSSZJFJ-TYFAACHXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 352.43, ALogP 3.96, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2Oc2ccccc2)O1
InChIKey: OJTHMHWHGOIVPG-ZNTRNPIHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.24, ALogP 4.87, HBA 4, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCCC23CC4CC(CC(C4)C2)C3)O1
InChIKey: WQYSNIBXUZOHPM-OACVEHTFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.42, ALogP 6.06, HBA 4, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): COc1ccc(COc2cc(Cl)cc(Cl)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIKey: KNXFUSHXTLKHKG-RUBBHVMPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 423.29, ALogP 4.66, HBA 5, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccccc2F)O1
InChIKey: JOCPRPQYCUGFGM-XEVLESSRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 411.26, ALogP 4.79, HBA 4, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2ccccc2-c2ccccc2)O1
InChIKey: YBRPATLKZYVIDP-XXRWXEQKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.35, ALogP 3.43, HBA 3, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CC(CCOc1cc(Cl)cc(Cl)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1)CC(C)(C)C
InChIKey: JRHOEVICMIEMKV-YBHNTFMPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 429.38, ALogP 5.91, HBA 4, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): C=CCOc1cc(Cl)cc(Cl)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: ZYWWNHFTLVSKRP-BLDJZWNYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.21, ALogP 3.64, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CCCCCOc1c(Cl)cc(Cl)cc1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: QSIRJZYRKYCFTN-XEVLESSRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 373.28, ALogP 4.64, HBA 4, HBD 1, PSA 55.76, QED 0.56
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(OCc3ccc(F)cc3)cc2Cl)O1
InChIKey: BMVBROIFZTXUMR-XEVLESSRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 411.26, ALogP 4.79, HBA 4, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2ccc(OCc3ccc(F)cc3)c(Cl)c2Cl)O1
InChIKey: WFNUYWHHWZXZKY-SULOOQPXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 411.26, ALogP 4.79, HBA 4, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2cccc3ccccc23)O1
InChIKey: STTWYTZBAZKFCT-TYFAACHXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 443.33, ALogP 5.81, HBA 4, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): CCCCCOc1cc(Cl)cc(Cl)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: QJGVCXKYRJLREB-QAMKJQMISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.28, ALogP 4.64, HBA 4, HBD 1, PSA 55.76, QED 0.56
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCCc2ccccc2)O1
InChIKey: CXWIRFKDKJUFDY-KGVXHEBISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.29, ALogP 4.69, HBA 4, HBD 1, PSA 55.76, QED 0.71
Compound (SMILES): Cc1ccc(COc2cc(Cl)cc(Cl)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIKey: PDTMNWKGLJLBSQ-KGVXHEBISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 407.29, ALogP 4.96, HBA 4, HBD 1, PSA 55.76, QED 0.71
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCCOc2ccc(Cl)cc2)O1
InChIKey: FXHBEJHKCYJEJO-AMFYOEQGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.74, ALogP 5.18, HBA 5, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCCCc2ccccc2)O1
InChIKey: IONSZDAOHHEDNZ-RKQNLGICSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 421.32, ALogP 5.08, HBA 4, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2c(F)c(F)c(F)c(F)c2F)O1
InChIKey: PYNMVVVSTSOYAC-UFLMBTITSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 483.22, ALogP 5.35, HBA 4, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccc(F)cc2F)O1
InChIKey: MPJXGJJRCNOWNK-LRPXVYOUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.25, ALogP 4.93, HBA 4, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(N)=O
InChIKey: MRHOQWMKYGJTRH-ZJBQGHDSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 = 7181 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1944.3
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2ccc(Cl)cc2Cl)O1
InChIKey: BGASINALMIKBMK-JTNORFRNSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against HMG CoA reductase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 287.14, ALogP 3.07, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2cccnc2)O1
InChIKey: CPFXMGGSQKZGCE-LRPXVYOUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 394.25, ALogP 4.05, HBA 5, HBD 1, PSA 68.65, QED 0.78
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccncc2)O1
InChIKey: VBBMZLUDKPUZEJ-RIVGAVQESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 394.25, ALogP 4.05, HBA 5, HBD 1, PSA 68.65, QED 0.78
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccccn2)O1
InChIKey: WXHWCSHUPWJHQF-DPOFCPOHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.25, ALogP 4.05, HBA 5, HBD 1, PSA 68.65, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@H]1O)OC
InChIKey: GJZGRYXGQBWBEB-HKVPEBPQSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16885
Assay: In vitro inhibitory activity against bovine Phosphoinositide specific phospholipase C (PI-PLC)
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 584.73, ALogP 4.63, HBA 9, HBD 5, PSA 155.14, QED 0.08
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cc(Br)no1
InChIKey: YRCHLXHSNHGYIQ-SKWCMTHISA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 374.15, ALogP -0.41, HBA 8, HBD 3, PSA 130.58, QED 0.67
Compound (SMILES): Cc1cc(-c2cc(Cl)cc(Cl)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)ccc1F
InChIKey: RAJPKMBITNCHGY-LRPXVYOUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 395.26, ALogP 5.19, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(Cl)cc(Cl)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIKey: VCFQIKOGJCUJPG-YCZSJOHXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 377.27, ALogP 5.05, HBA 3, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): Cc1cccc(-c2cc(Cl)cc(Cl)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: ZGLHIJHYCDHUDG-DOOVEFGSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 377.27, ALogP 5.05, HBA 3, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): COc1cccc(-c2cc(Cl)cc(Cl)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: IGUZZQUEDGLAGI-QNQFUXMYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.27, ALogP 4.75, HBA 4, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): CCc1cccc(-c2cc(Cl)cc(Cl)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: IFCIKZUATCFKIX-KGVXHEBISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 391.29, ALogP 5.3, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2CCc2ccccc2)O1
InChIKey: YHESAACRTZCEKR-RKQNLGICSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 391.29, ALogP 4.86, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): Cc1cc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2cc(C)c(F)c(C)c2)c1
InChIKey: ZVQCWCXKCFTMCM-ASIGSXEYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 368.45, ALogP 4.81, HBA 3, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): Cc1ccccc1-c1cc(Cl)cc(Cl)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: KCBPOBJABJQYHI-WLBISTCBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 377.27, ALogP 5.05, HBA 3, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2-c2ccc(F)cc2)O1
InChIKey: VMMVXGKAALDTIC-XEVLESSRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.23, ALogP 4.88, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): Cc1ccc(C)c(-c2ccc(Cl)c(Cl)c2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: JAYQKTKSWAHBPH-YCZSJOHXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 391.29, ALogP 5.36, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(Cl)cc(Cl)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIKey: JKFLOFVMHTYRDG-XMAAMQLLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 393.27, ALogP 4.75, HBA 4, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): Cc1cc(-c2cc(Cl)cc(C)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)ccc1F
InChIKey: VVRWMJVGSUCUFZ-ADDHZHGLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 374.84, ALogP 4.84, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): Cc1cc(Cl)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)c(C)c2)c1
InChIKey: MXPBKVOBCGEMAO-FZZYSBJUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 374.84, ALogP 4.84, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2-c2ccccc2)O1
InChIKey: YUDDKXRBCZPNFK-WLBISTCBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.24, ALogP 4.74, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): Cc1cc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)c(CO)c2)c1
InChIKey: QGRZLCDFHATGDQ-UBZMYNMCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 370.42, ALogP 3.68, HBA 4, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(F)cc(F)cc2-c2ccc(F)cc2)O1
InChIKey: GCAHUKVKFOSJJQ-XEVLESSRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 348.32, ALogP 3.85, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2-c2cccc(F)c2)O1
InChIKey: GFOPFSAUKIXHDS-DPOFCPOHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.23, ALogP 4.88, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)ccc1F
InChIKey: YUKSSJOXWUFEPS-WLBISTCBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 360.81, ALogP 4.53, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): Cc1cc(F)ccc1-c1cc(Cl)cc(Cl)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: PCXIQBFRUSXXSI-UJOCRUBTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 395.26, ALogP 5.19, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): Cc1cc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(/C=C/c2ccc(Cl)cc2)c1
InChIKey: KEVGEZYCEMHVMX-YYWGIEMPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.89, ALogP 5.21, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): Cc1cc(C)cc(-c2cc(C)cc(C)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: KNMFROHCOSXVOB-BGEOSOQGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 350.46, ALogP 4.67, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): CO[C@H]1CC(=O)O[C@H](/C=C/c2c(C)cc(C)cc2-c2ccc(F)c(C)c2)C1
InChIKey: PSZKUPIEYIROBL-LXORQPIJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 368.45, ALogP 5.15, HBA 3, HBD 0, PSA 35.53, QED 0.7
Compound (SMILES): Cc1cc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c1
InChIKey: HUGYGHGIFGCECH-HNGSOEQISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.39, ALogP 4.19, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Cc1cc(C)cc(-c2cc(Cl)cc(Cl)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: LSLFRLOUXYMRHW-MULDZMIYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 391.29, ALogP 5.36, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2-c2ccc(Cl)c(Cl)c2)O1
InChIKey: VRXHJOZTXMVLIU-XCUNLHGCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.13, ALogP 6.05, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1cc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: CFGOOJVHXZNZTH-FZZYSBJUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.29, ALogP 5.36, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2-c2cc(Cl)cc(Cl)c2)O1
InChIKey: RHYLLCHYGSNOCD-RIVGAVQESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 432.13, ALogP 6.05, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2-c2ccc(Cl)cc2)O1
InChIKey: HJPDVBXXDZUBDN-XEVLESSRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 397.69, ALogP 5.39, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LLLZIUPVYZVZTF-ZJFVAYEISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1465.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)c1c(C)cccc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XMCRIXOSMMNNPQ-LPUCCUGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1493.87
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: UHFZIARRBCSJFR-WSMUTZFSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1417.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: SNCODYSDFYHLPQ-WFHZPOCISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Inhibition of [125I]glucagon binding towards Glucagon receptor
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 3420.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSCCSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: AVKXYIHXPWNSOJ-XGUKETMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 96.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1352.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-JGLOYJFXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 2326.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C1CCN(C(=N)N)CC1)C(C)(C)C)C(=O)O
InChIKey: VAGIECZDTWVQJG-GHTULNLGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1443.67
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)C(N)CCCN)C(=O)O1
InChIKey: QPXQVOQETWTFFY-AXOKTADZSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1647.93
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)c2c(C)cc(OC)cc2C)NC(=O)[C@H](N)C(C)(C)SSC[C@@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)NCCCC[C@H](C(=O)NCC(N)=O)NC(=O)[C@H]3CCCN3C2=O)NC1=O
InChIKey: FZQFZSNUZDJUFR-YPHXDPTQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity towards oxytocin receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1089.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)c2c(C)cc(OC)cc2C)NC(=O)[C@H](N)C(C)(C)SSC[C@@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)NCCCC[C@H](C(=O)NCC(N)=O)NC(=O)[C@H]3CCCN3C2=O)NC1=O
InChIKey: FZQFZSNUZDJUFR-XMPLPFAVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity towards oxytocin receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1089.35
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@H]3CNC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: MKPGJCFULHSGDD-INUFPQIRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1603.29
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHXYNKYCJVHHFO-YWNCIPKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 647.78, ALogP 2.72, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): CSC(=N)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: XQMJSDXMUFHKER-YIXHJXPBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.07, ALogP 3.14, HBA 4, HBD 3, PSA 68.47, QED 0.43
Compound (SMILES): CSC(=N)N/N=C/c1ccc2c(c1)OCO2
InChIKey: IXDXBXANPHFKBD-LFYBBSHMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 237.28, ALogP 1.64, HBA 5, HBD 2, PSA 66.7, QED 0.47
Compound (SMILES): N=C(N)N/N=C/c1cccc(Cl)c1Cl
InChIKey: WLTSTDGGFCQWTK-YIXHJXPBSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.09, ALogP 1.81, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): N=C(N)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: CDJNPLQGLNAZGX-NYYWCZLTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.19, ALogP 0.12, HBA 5, HBD 4, PSA 137.63, QED 0.25
Compound (SMILES): N#C/C(=N\Nc1ccccc1)C(=N)N1CCCCCC1
InChIKey: PJJUHTJTUHEASX-LVMDTKJSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.35, ALogP 2.83, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)c(/N=N/C(=N)S)c(O)n2Cc1ccccc1
InChIKey: MRNAUDHVHBDMPO-FMQUCBEESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.41, ALogP 4.65, HBA 4, HBD 3, PSA 73.73, QED 0.28
Compound (SMILES): CCCOc1ccc(/C=N/N(CCC#N)C(=N)S)cc1
InChIKey: CEXXOCQDLVAXOD-GZTJUZNOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.39, ALogP 2.89, HBA 4, HBD 2, PSA 72.47, QED 0.35
Compound (SMILES): COc1ccc(N/N=C(\C#N)C(=N)SCc2ccccc2)cc1
InChIKey: AHNCEMPSZPZZTF-RWGRRXIQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.41, ALogP 3.9, HBA 6, HBD 2, PSA 81.26, QED 0.48
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccccc2Cl)cc1
InChIKey: ABHCKRUQSBLDMN-DJKKODMXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.77, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): COc1ccc(/C=N/N2C(=N)SCC2=O)cc1
InChIKey: UOFUYLRIBJJKGR-UZZZAHSISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 249.29, ALogP 1.54, HBA 5, HBD 1, PSA 65.75, QED 0.83
Compound (SMILES): Br.Cn1c(CSC(=N)N/N=C/c2ccccc2)c(Br)c(=O)n1-c1ccccc1
InChIKey: UECNSHYCBRMNOS-RSRKELGKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.36, ALogP 3.73, HBA 6, HBD 2, PSA 75.17, QED 0.36
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: VYPZWWVRCGDIMK-AFUMVMLFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.44, ALogP 3.66, HBA 4, HBD 3, PSA 92.72, QED 0.32
Compound (SMILES): N=C(N)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: AVQVQPZTILIIJJ-UUILKARUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.64, ALogP 1.07, HBA 4, HBD 3, PSA 117.4, QED 0.32
Compound (SMILES): CO/C(O)=C(/C(=N)c1c(F)cccc1Cl)C(C)=O
InChIKey: OIJRMYRRWWSDKO-URTNLRLFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.68, ALogP 2.85, HBA 4, HBD 2, PSA 70.38, QED 0.5
Compound (SMILES): COc1ccccc1N/N=C(\C#N)C(=N)N1CCOCC1
InChIKey: OIVUGUIEOZIIPO-SHOYQAJCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.32, ALogP 1.3, HBA 6, HBD 2, PSA 93.73, QED 0.49
Compound (SMILES): COc1ccc(N2C(=O)CC(SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1
InChIKey: VQKNVDMTYTWAPP-RGVLZGJSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.5, ALogP 3.07, HBA 7, HBD 2, PSA 94.85, QED 0.35
Compound (SMILES): CCCCOc1ccc(/C=N/N(CCC#N)C(=N)S)cc1
InChIKey: SOHDAXDHKJMWRH-LDADJPATSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.42, ALogP 3.28, HBA 4, HBD 2, PSA 72.47, QED 0.25