lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@]12Cc3cc(OC)c(OC)cc3[C@H](O1)c1c(cc(C)n(-c3ccccc3)c1=O)O2
InChIKey: FIEOOVOHHKKXAI-XTEPFMGCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 461.56, ALogP 5.49, HBA 6, HBD 0, PSA 58.92, QED 0.44
Compound (SMILES): CCCCOC(=O)C1[C@@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2
InChIKey: PLKDAZVAABCOJG-ZOVANLMSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.39, ALogP 1.15, HBA 5, HBD 0, PSA 65.07, QED 0.38
Compound (SMILES): C=C1C(=O)[C@@]23C[C@@H]4[C@@H]5[C@@]6(C)CCC[C@@]57[C@@H]2[C@@H](O)[C@@H]1C[C@H]3[C@H]7N4C6
InChIKey: XQGXURCEEPKCOB-RSBWJFKOSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 4389 nM (pChEMBL 5.360000133514404)
Descriptors: MW 311.43, ALogP 2, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(Cl)c1)c1ccccn1
InChIKey: XFWVQXSUWBUOEQ-KBPBESRZSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 383.84, ALogP 3.67, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)c(Cl)c1)c1ccccn1
InChIKey: LJUABYFUJVRUSJ-FVEFGIFQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Selectivity at mGluR5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  288.43 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.83, ALogP 3.3, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(OC)cc1)N2C
InChIKey: GNESBMMZVPTREH-YJGRXZAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity against cocaine binding site of dopamine transporter in rat striatum using [3H]2b as radioligand.
Measurement: IC50 = 8.14 nM (pChEMBL 8.09000015258789)
Descriptors: MW 289.38, ALogP 2.43, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(C(F)(F)F)cc1)N2C
InChIKey: YDHBZQLWPITXGF-VOFREWHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity against cocaine binding site of dopamine transporter in rat striatum using [3H]2b as radioligand.
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 327.35, ALogP 3.44, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)C34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@@H]32)[C@@H]14
InChIKey: NNDHDYDFEDRMGH-BNUPYHPBSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 586.73, ALogP 1.72, HBA 10, HBD 3, PSA 132.94, QED 0.31
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(COP(=O)(O)O)C[C@@H]12
InChIKey: FTSUGKZNIRUKKK-HCLLPVKESA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Activation of Purinoceptor P2Y1-mediated phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 391.71, ALogP -0.55, HBA 9, HBD 5, PSA 176.84, QED 0.34
Compound (SMILES): C[S+]([O-])c1nc(N)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@]4(COP(=O)(O)O)C[C@H]34)c2n1
InChIKey: RMRRMPNKZOUNCK-NLFJUCFASA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Activation of Purinoceptor P2Y1-mediated phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 419.36, ALogP -1.46, HBA 10, HBD 5, PSA 199.9, QED 0.22
Compound (SMILES): CSc1nc(N)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@]4(COP(=O)(O)O)C[C@@H]34)c2n1
InChIKey: ZPAWXMIERRIGEE-GCDQPJFUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Activation of Purinoceptor P2Y1-mediated phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 403.36, ALogP -0.48, HBA 10, HBD 5, PSA 176.84, QED 0.25
Compound (SMILES): CSc1nc(N)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@]4(COP(=O)(O)OP(=O)(O)O)C[C@@H]34)c2n1
InChIKey: WJDVSMBTIILRAJ-GCDQPJFUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Activation of Purinoceptor P2Y1-mediated phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 483.34, ALogP -0.36, HBA 12, HBD 6, PSA 223.37, QED 0.17
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: AMIHUYQKNJHXPT-YFEARMNXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Concentration required to inhibit 50% of radioligand binding ([3H]WIN-35428) to the dopamine (DA) transporter in rat
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-QVOMUQBLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C=C(O)C[C@@H]1[C@@H](C(=O)O)[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c2c4c4c6c6c8c%10c8c%12c%10c%14c(c%15%19)c%12c%20c2c2c4c6c8c%10c%122)[C@@H]%18[C@H]2c4c6c8c%10c(c4-%17)[C@H]%16[C@@H]%13[C@@H]%11[C@H]%10C=9[C@H]8[C@@H]7C5=C6[C@]23[C@@H]1C(=O)O
InChIKey: WUCVZNCZYXRPHR-LTBQDQKYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-Reverse transcriptase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 914.89, ALogP 13.61, HBA 3, HBD 3, PSA 94.83, QED 0.12
Compound (SMILES): O=C(O)CN1C[C@@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c6c6c8c8c%24c9c%11c9c(c%16%12)c%17c%11c%19c%12c%21c%23c6c8c%12c%11c9%24)[C@@H]5[C@@H]5C=%22[C@H]6c8c(c-%14c(c4c85)[C@@H]2[C@H]%13%10)[C@H]%15[C@@H]%18[C@@H]%206)[C@]73[C@@H]1C(=O)O
InChIKey: JGQCYTLLVMXXQL-VNELEEAOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-Reverse transcriptase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 873.84, ALogP 11.97, HBA 3, HBD 2, PSA 77.84, QED 0.17
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CSSC[C@H](NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC(=O)O)NC1=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: WEGMWHQAGOCAEG-ZFEUQSEBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of [125I]-hAGRP(87-132) from mouse Melanocortin 3 Receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 2573.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)N[C@@H](CC(=O)O)C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: YIHRBRJTFIGRRV-FJGLSHCJSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Activity of peptidic agonists on corticotropin releasing factor receptor using agonist-stimulated adenylate cyclase assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 4869.53
Compound (SMILES): CC1=C[C@@H]2Cc3nc4ccccc4c(N)c3[C@H](C1)C2
InChIKey: NQPUWKFWGHITSP-NWDGAFQWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 250.34, ALogP 3.81, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CCC1=C[C@@H]2Cc3nc4ccccc4c(N)c3[C@H](C1)C2
InChIKey: RNTAEWUQJLKDIO-QWHCGFSZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 264.37, ALogP 4.2, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): CCC1=C[C@@H]2Cc3nc4cc(C)ccc4c(N)c3[C@H](C1)C2
InChIKey: FWOPZBFHVIAVRG-UONOGXRCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 278.4, ALogP 4.51, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): CCC1=C[C@@H]2Cc3nc4cc(F)ccc4c(N)c3[C@H](C1)C2
InChIKey: XDJOJDHEYDJBLQ-NWDGAFQWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE
Measurement: IC50 = 6.73 nM (pChEMBL 8.170000076293945)
Descriptors: MW 282.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@@]25C[C@@H](OC)[C@H]2C[C@@]3(O)[C@H]5[C@@H]2OC)[C@H]14
InChIKey: DTTPWCNKTMQMTE-PSASUJKZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 507.62, ALogP 1.35, HBA 9, HBD 1, PSA 95.92, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1OC
InChIKey: PEJWBGPIVLSQLL-NNTYKDFWSA-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 380.44, ALogP 2.52, HBA 5, HBD 0, PSA 60.77, QED 0.77
Compound (SMILES): CC(C)CC(=O)OC[C@@]1(O)C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)O)C2CC[C@@H]1C3
InChIKey: FIOZUJXSEZUYCS-KTSWXRNQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.59, ALogP 4.8, HBA 4, HBD 2, PSA 83.83, QED 0.62
Compound (SMILES): C[C@@]12CCC[C@@](C)(C(=O)O)C1CC[C@@]13C[C@@H](CCC12)[C@](C)(O)C3
InChIKey: XJSSRXITQUJZLO-CWJWBFDMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.47, ALogP 4.23, HBA 2, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIKey: DBXFAPJCZABTDR-QEBNSMAMSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 831.91, ALogP 3.39, HBA 14, HBD 4, PSA 221.29, QED 0.12
Compound (SMILES): COc1ccc([C@]23Cc4cc(OC)c(OC)cc4[C@H](O2)c2c(cc(-c4ccccc4)oc2=O)O3)cc1
InChIKey: NILVHGUIIICBLM-YTMVLYRLSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 484.5, ALogP 5.24, HBA 7, HBD 0, PSA 76.36, QED 0.38
Compound (SMILES): N#Cc1ccc2c(c1)C[C@]1(CCCCN3C(=O)c4ccccc4C3=O)Oc3c(c(=O)oc4ccc(F)cc34)[C@H]2O1
InChIKey: MKMGZVRSTNLTRM-HVNZXBJASA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 536.52, ALogP 5.02, HBA 7, HBD 0, PSA 109.84, QED 0.2
Compound (SMILES): COc1cc(C(=O)OC2CC[C@]3(C)C4CCC5[C@]6(O)CC(O)[C@]7(O)C(CN8CC(C)CCC8[C@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc(OC)c1OC
InChIKey: FBHLLEDFRJCBDS-FFNQHNRASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 703.83, ALogP 1.36, HBA 13, HBD 6, PSA 187.84, QED 0.24
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)[C@H]1O[C@](CCCCN2C(=O)c4ccccc4C2=O)(Cc2cc(OC)c(OC)cc21)O3
InChIKey: MTVDDDOEVRZQKM-RYCFQHDISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 583.59, ALogP 5.04, HBA 9, HBD 0, PSA 113.74, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(C2)Oc2c1c(=O)oc1ccccc21
InChIKey: MKJYVIRSVQXISC-GMCHKSTQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 553.57, ALogP 5.03, HBA 8, HBD 0, PSA 104.51, QED 0.18
Compound (SMILES): C[C@@H]1C(SC2Cn3cnc[n+]3C2)=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@@H]12
InChIKey: MRMBZHPJVKCOMA-SCVMZPAESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.4, ALogP -1.89, HBA 7, HBD 1, PSA 102.37, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1O[C@](c3ccsc3)(C2)Oc2cc(-c3ccccc3)oc(=O)c21
InChIKey: DJJVCSXQNMFBHM-AHWVRZQESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 460.51, ALogP 5.29, HBA 7, HBD 0, PSA 67.13, QED 0.41
Compound (SMILES): O=C(O)[C@@H]1[C@@H](C(=O)O)[C@]23C[C@@]2(C(=O)O)[C@]2(C(=O)O)CCC3=C3CCC[C@@]312
InChIKey: WDFFTASVTGENSX-ROINTHAPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.33, ALogP 1.21, HBA 4, HBD 4, PSA 149.2, QED 0.55
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2/C(=N/N=C2\CC[C@@]4(O)C6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@@H]2O8)CC[C@@]3(O)C1C5.Cl.Cl
InChIKey: VIAIHLLKDJKEKM-HOQHGZPCSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 650.78, ALogP 3.28, HBA 10, HBD 4, PSA 130.58, QED 0.29
Compound (SMILES): COC(=O)N1c2ccccc2[C@]23[C@@H]4CN5CCC[C@]6(CC[C@@]12[C@](O)(C6)C4=O)[C@H]53
InChIKey: YROYAGSZNDUMIF-YIKCZKGHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.44, ALogP 1.84, HBA 5, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): COc1ccc([C@]23Cc4cc(OC)c(OC)cc4[C@H](O2)C2=C(CCCC2=O)O3)cc1
InChIKey: BGUGAHJNZRYRKW-ZEQRLZLVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.45, ALogP 4.22, HBA 6, HBD 0, PSA 63.22, QED 0.76
Compound (SMILES): Cc1cc2c(c(=O)o1)[C@H]1O[C@](c3ccsc3)(Cc3cc(C#N)ccc31)O2
InChIKey: URCITGTVYMLKOZ-ICSRJNTNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.39, ALogP 3.79, HBA 6, HBD 0, PSA 72.46, QED 0.66
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3CC(O)[C@@]4(O)CC(O)CC[C@@]4(C)C3CC[C@@]12C
InChIKey: YMMFNKXZULYSOQ-PKEDXCRVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)[C@H]1O[C@](c2ccsc2)(Cc2cc(C#N)ccc21)O3
InChIKey: QHOODHSSBMESQM-XUZZJYLKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.45, ALogP 4.64, HBA 7, HBD 0, PSA 81.69, QED 0.43
Compound (SMILES): Cc1cc2c(c(=O)n1Cc1ccccc1)[C@H]1O[C@](c3ccsc3)(Cc3cc(C#N)ccc31)O2
InChIKey: OTDLXARYRIIUDB-BDYUSTAISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 452.54, ALogP 5.05, HBA 6, HBD 0, PSA 64.25, QED 0.44
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)O[C@@]1(c3ccsc3)Cc3cc(C#N)ccc3[C@@H]2O1
InChIKey: RJLPWWSNKPFKNB-UNMCSNQZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 377.46, ALogP 4.76, HBA 5, HBD 0, PSA 59.32, QED 0.72
Compound (SMILES): N#Cc1ccc2c(c1)C[C@]1(c3ccsc3)Oc3c(c(=O)oc4ccc(F)cc34)[C@H]2O1
InChIKey: AJRDBHFXHBFMFQ-NZQKXSOJSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.42, ALogP 4.77, HBA 6, HBD 0, PSA 72.46, QED 0.42
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12
InChIKey: CLVVKKHFDVBEFA-RNIFMRNTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 564.64, ALogP 3.41, HBA 8, HBD 1, PSA 126.84, QED 0.36
Compound (SMILES): C=C(C[C@]1(C(=O)OC)C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C(O)[C@](CC=C(C)C)(C1)C2=O)C(=O)OC
InChIKey: CDUFKBGJVYWEDI-MJSOWUPRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 542.67, ALogP 5.32, HBA 8, HBD 1, PSA 124.04, QED 0.12
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1O[C@](c3ccsc3)(C2)OC2=C1C(=O)CC(C)(C)C2
InChIKey: LFYQJHHKHNXEAH-GMAHTHKFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.51, ALogP 4.91, HBA 6, HBD 0, PSA 53.99, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(C2)OC2=C1C(=O)c1ccccc1C2=O
InChIKey: UERFQLWFZWAVSP-ZQAZVOLISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 565.58, ALogP 4.84, HBA 8, HBD 0, PSA 108.44, QED 0.3
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C(c1ccccc1)C3C(=O)c1ccccc1
InChIKey: DYQGZFBOGAIRQE-LZZRVOJASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 642.71, ALogP 5.41, HBA 8, HBD 0, PSA 102.45, QED 0.14
Compound (SMILES): COc1ccc([C@]23Cc4c(ccc5ccccc45)[C@H](O2)C2=C(CC4(CCCCC4)OC2=O)O3)cc1
InChIKey: WVSAZUBYUSGSIW-FIBWVYCGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.55, ALogP 6.25, HBA 5, HBD 0, PSA 53.99, QED 0.42
Compound (SMILES): N#Cc1ccc2c(c1)C[C@]1(c3ccsc3)Oc3c(c(=O)oc4ccccc34)[C@H]2O1
InChIKey: AHTHTDKXOPWVOK-NZQKXSOJSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.43, ALogP 4.63, HBA 6, HBD 0, PSA 72.46, QED 0.44
Compound (SMILES): C[C@H]1CCC[C@@]2(C)CCCC[C@]12O
InChIKey: JLPUXFOGCDVKGO-TUAOUCFPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 182.31, ALogP 3.12, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@]1(C(=O)O)CCCC(C)(C)C1CC2
InChIKey: QRYRORQUOLYVBU-LGTGAQBVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C(C(=O)OC)=C3C(=O)OC
InChIKey: LGLCJXDCCCVADB-NLGZBZJOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 576.56, ALogP 1.77, HBA 11, HBD 0, PSA 137.98, QED 0.27
Compound (SMILES): COc1ccc([C@]23Cc4c(ccc5ccccc45)[C@H](O2)C2=C(CCCC2=O)O3)cc1
InChIKey: QMHQTDFNLXXCTK-UIOOFZCWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.46, ALogP 5.35, HBA 4, HBD 0, PSA 44.76, QED 0.58
Compound (SMILES): CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3[C@]2(C)O)C2C[C@]34O[C@@]5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4[C@@]21O
InChIKey: BFLXOMFFVWQPAZ-QNXYYNIISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 809.95, ALogP 0.58, HBA 16, HBD 6, PSA 239.05, QED 0.15
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](OC)[C@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@@H]23)[C@@H]14
InChIKey: XLTANAWLDBYGFU-OIMRQYRHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 682.81, ALogP 2.04, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): COc1ccc([C@]23Cc4cc(C#N)ccc4[C@H](O2)c2c(cc(-c4ccccc4)oc2=O)O3)cc1
InChIKey: SWERHAOHGWQAID-XCZPVHLTSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.46, ALogP 5.09, HBA 6, HBD 0, PSA 81.69, QED 0.43
Compound (SMILES): C=C1C(=O)C23C(O)C1CCC2[C@]12CO[C@@]3(O)C(O)C1C(C)(C)CC[C@H]2O
InChIKey: SDHTXBWLVGWJFT-LGCBLANNSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 364.44, ALogP 0.38, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): COc1ccc([C@]23Cc4cc(C#N)ccc4[C@H](O2)c2c(cc(C)n(-c4ccccc4)c2=O)O3)cc1
InChIKey: WGFWSISQYPZMQX-YTMVLYRLSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 462.51, ALogP 4.93, HBA 6, HBD 0, PSA 73.48, QED 0.43
Compound (SMILES): CCN1C[C@@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34[C@@H]5C[C@@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14.CCO.[O-][Cl+3]([O-])([O-])O
InChIKey: CNECNTSRWMICQW-MWMMKYFOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 682.81, ALogP 2.04, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): N#Cc1ccc2c(c1)C[C@]1(c3ccsc3)OC3=C(C(=O)OC4(CCCCC4)C3)[C@H]2O1
InChIKey: NVCUSCOVYUDNLG-URXFXBBRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.5, ALogP 5.02, HBA 6, HBD 0, PSA 68.55, QED 0.61
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: OGRGWTXWAZBJKF-QOPDFFKRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 688.77, ALogP 3.8, HBA 11, HBD 3, PSA 165.89, QED 0.2
Compound (SMILES): C[C@@H]1OC(OC2C(OC3CC[C@@]4(C)C5CC=C6C7CC(C)(C)CC[C@@]7(C(=O)O)CCC6(C)C5(C)CCC4[C@]3(C)CO)OCC(O)C2O)C(O)C(O)C1O
InChIKey: KEOITPILCOILGM-MOTZQAOMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 750.97, ALogP 3.52, HBA 11, HBD 7, PSA 195.6, QED 0.15
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1O[C@](c3ccsc3)(C2)Oc2cc(C)n(Cc3ccccc3)c(=O)c21
InChIKey: TWIQBYRAGSLENG-XCZPVHLTSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 487.58, ALogP 5.19, HBA 7, HBD 0, PSA 58.92, QED 0.39
Compound (SMILES): CCC(C)C(=O)O[C@@H]1C[C@@]2(C)C(c3ccoc3)OC(=O)CC23OC2(C)O[C@@]14[C@@]1(C)C(CC(=O)OC)C5(C)CC1(O)[C@](O)(C5OC(=O)C1(C)OC1C)C(OC(C)=O)[C@@]34O2
InChIKey: HPSILLNWMJOWNM-YSWLTXCCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 816.85, ALogP 2.71, HBA 17, HBD 2, PSA 225.32, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@@]12OC(C)=O
InChIKey: PHEDXBVPIONUQT-BSYKJNSZSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 42561.5 nM (pChEMBL 4.369999885559082)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(C2)OC2=C1C(=O)OC1(CCCCC1)C2
InChIKey: GLLFWWMMUIAIFH-QPQHGXMVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 573.64, ALogP 5.41, HBA 8, HBD 0, PSA 100.6, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(C2)Oc2c1c(=O)oc1ccc(F)cc21
InChIKey: JCXFUKQXQCCLRL-UCGGBYDDSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 571.56, ALogP 5.17, HBA 8, HBD 0, PSA 104.51, QED 0.17
Compound (SMILES): CCCC[C@]12Cc3cc(OC)c(OC)cc3[C@H](O1)C1=C(O2)C(=O)c2ccccc2C1=O
InChIKey: WCAXQALNVCHPAJ-ZCYQVOJMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.46, ALogP 4.57, HBA 6, HBD 0, PSA 71.06, QED 0.71
Compound (SMILES): C=C(C)[C@@H]1C2OC(=O)C1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C.CC(C)(O)C1C2OC(=O)C1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C
InChIKey: VJKUPQSHOVKBCO-SHBYWDFQSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 602.59
Compound (SMILES): CC(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12.Cl
InChIKey: BHJJQTHZDIKNSH-PMZKPNFASA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.5, ALogP 1.53, HBA 8, HBD 5, PSA 161.39, QED 0.43
Compound (SMILES): CCCC[C@]12Cc3cc(C#N)ccc3[C@H](O1)c1c(c3cc(F)ccc3oc1=O)O2
InChIKey: OMEBKDFRYFNWLC-REWPJTCUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.4, ALogP 4.74, HBA 5, HBD 0, PSA 72.46, QED 0.6
Compound (SMILES): COc1ccc([C@]23Cc4cc(OC)c(OC)cc4[C@H](O2)C2=C(CC4(CCCCC4)OC2=O)O3)cc1
InChIKey: KKSDHRIQCIPJRV-LSYYVWMOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 478.54, ALogP 5.11, HBA 7, HBD 0, PSA 72.45, QED 0.57
Compound (SMILES): CC(C)[C@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]41C
InChIKey: JJSYXNQGLHBRRK-LNJZYPRKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 493.55, ALogP -0.19, HBA 9, HBD 7, PSA 172.7, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1O[C@](c3ccsc3)(C2)Oc2c1c(=O)oc1ccc(F)cc21
InChIKey: HIHJVXIFNAYLGQ-XUZZJYLKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.46, ALogP 4.92, HBA 7, HBD 0, PSA 67.13, QED 0.41
Compound (SMILES): CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2OC(C)C(O)C(N)C2O)CC2O[C@@](O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)[C@H](C)C1O)CC(O)C2C(=O)O
InChIKey: APKFDSVGJQXUKY-KMFSDDTRSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 924.09, ALogP 0.71, HBA 17, HBD 12, PSA 319.61, QED 0.17
Compound (SMILES): COc1ccc([C@]23Cc4cc(OC)c(OC)cc4[C@H](O2)c2c(cc(C)oc2=O)O3)cc1
InChIKey: GTDDZWFPUABHTD-UPVQGACJSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.43, ALogP 3.88, HBA 7, HBD 0, PSA 76.36, QED 0.63
Compound (SMILES): COc1ccc([C@]23Cc4cc(C#N)ccc4[C@H](O2)c2c(c4ccc(OC)cc4oc2=O)O3)cc1
InChIKey: IZNNSNFQSCWRKD-RPLLCQBOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.45, ALogP 4.59, HBA 7, HBD 0, PSA 90.92, QED 0.42
Compound (SMILES): O=c1oc2ccc(F)cc2c2c1[C@H]1O[C@](c3ccsc3)(Cc3c1ccc1ccccc31)O2
InChIKey: KKWXEGXJIXTMBC-JYFHCDHNSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 442.47, ALogP 6.05, HBA 5, HBD 0, PSA 48.67, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@@]12OC(C)=O
InChIKey: PHEDXBVPIONUQT-CKYRCJLOSA-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 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): CC1CC[C@@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: KWVISVAMQJWJSZ-SMQXKPJPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.65, ALogP 5.29, HBA 3, HBD 2, PSA 41.49, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)[C@]13CC[N@+]4(C)CC5=CCO[C@H]6CC(=O)N2[C@@H]1C6[C@@H]5C[C@]34O
InChIKey: NMDDWSIRDRACCC-LZAWMADOSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 425.51, ALogP 1.57, HBA 5, HBD 1, PSA 68.23, QED 0.58