lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cnc3n(c2=O)CCS3)c1
InChIKey: DUYZAVZYSWPAEO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.39, ALogP 1.17, HBA 9, HBD 1, PSA 116.59, QED 0.61
Compound (SMILES): Nc1c(C(=O)c2ccc(Cl)cc2)sc2nsc(SCCN3CCOCC3)c12
InChIKey: XZXZPHPYNWDAIN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.02, ALogP 4.25, HBA 8, HBD 1, PSA 68.45, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c(c1)Cc1ccccc1-2)[C@@H]1[C@H](C(=O)O)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
InChIKey: ACQIOJGCZAKEOE-RSMHBEIYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 552.07, ALogP 6.36, HBA 2, HBD 2, PSA 66.4, QED 0.37
Compound (SMILES): O=C(CSc1nncc2ccccc12)N1CCOCC1
InChIKey: KZKVIYAMJGKZFL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.36, ALogP 1.58, HBA 5, HBD 0, PSA 55.32, QED 0.8
Compound (SMILES): CCN1CCc2nc3sc(C(=O)c4ccccc4)c(N)c3cc2C1
InChIKey: CNTFGRDBWOJCMS-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.45, ALogP 3.49, HBA 5, HBD 1, PSA 59.22, QED 0.74
Compound (SMILES): Cc1cccc(NN=C2c3ccccc3-c3ccccc32)c1
InChIKey: DJXXOGLMALNTSK-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.36, ALogP 4.84, HBA 2, HBD 1, PSA 24.39, QED 0.52
Compound (SMILES): CCOc1ccc2nc(SCC(=O)c3ccc(C)s3)sc2c1
InChIKey: WKLURSPBAHDADP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.5, ALogP 5.04, HBA 6, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCC3=CCCCC3)c(C)o2)cc1
InChIKey: DPTMLKXLWYOBBH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.54, ALogP 4.21, HBA 4, HBD 1, PSA 78.19, QED 0.53
Compound (SMILES): Nc1cc(O)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1
InChIKey: UUFBMGQFUDRZRT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.94, ALogP 1.17, HBA 9, HBD 3, PSA 147.74, QED 0.43
Compound (SMILES): Cn1c(Nn2cnnc2)nc2ccccc21
InChIKey: GTZCLSLPEYCNPT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 214.23, ALogP 1.04, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc(-c2nc(-c3ccncc3)no2)ccc1Cl
InChIKey: HUYHRSOSCSJGJU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.68, ALogP 3.36, HBA 6, HBD 0, PSA 94.95, QED 0.54
Compound (SMILES): CCOC(CCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O)OCC
InChIKey: DCEAVUUKUCFPPA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.53, ALogP 4.39, HBA 8, HBD 0, PSA 96.49, QED 0.14
Compound (SMILES): CCn1nc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C
InChIKey: LJNVAMCVDXOACC-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.46, ALogP 4.06, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): COC(=O)CSc1nc(C)c(C(=O)Nc2ccccc2C)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: LQYWREQUGZNLKH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.96, ALogP 5.41, HBA 6, HBD 1, PSA 92.08, QED 0.39
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1cccs1
InChIKey: CWJBIHJQGQSJGO-UHFFFAOYSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.49, ALogP 4.97, HBA 6, HBD 0, PSA 47.78, QED 0.35
Compound (SMILES): CCSC1(SCC)N=C(N)C2(C#N)C(c3ccc(F)cc3)C12C#N
InChIKey: JHXWOSNCSXBZOP-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.48, ALogP 3.47, HBA 6, HBD 1, PSA 85.96, QED 0.81
Compound (SMILES): Clc1ccccc1-c1nn2c(Cn3cnc4ccccc43)nnc2s1
InChIKey: SLPWMTMHGCYLCF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.84, ALogP 3.9, HBA 7, HBD 0, PSA 60.9, QED 0.49
Compound (SMILES): Cc1c2c(nc3c(C(=O)NC4CCCC4)cnn13)CCCC2
InChIKey: JGOJIIHFGZLPDQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.39, ALogP 2.59, HBA 4, HBD 1, PSA 59.29, QED 0.93
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1
InChIKey: SRCBJQFMTYZFGU-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.99, ALogP 3.1, HBA 5, HBD 0, PSA 70.16, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C#CC3(O)CCCCC3)cc2)cc1C
InChIKey: MOEGDLZPKOPHCP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 7358 nM (pChEMBL 5.130000114440918)
Descriptors: MW 347.46, ALogP 4.6, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CC(C)CN1CC[C@@]2(CCCN(C(=O)c3cccc(F)c3)C2)C1
InChIKey: ZFZOTTJNGKKYMQ-IBGZPJMESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.44, ALogP 3.41, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3c(C)noc3C)cc12
InChIKey: JZOIHGXIINGYQR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 360.42, ALogP 4.52, HBA 6, HBD 1, PSA 73.07, QED 0.56
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(F)cc2)N3)cc1C
InChIKey: SHAOQNRSKRYIJH-PPJWLVRDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.56, ALogP 6.07, HBA 3, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): Cc1cc(Br)c(Cl)cc1NC(=O)CN1C(=O)C2C3CC(c4ccccc4)C(C3)C2C1=O
InChIKey: GHMLOAUJNIAWRA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 501.81, ALogP 4.77, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: UUEDMNQBZVAFAO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.35, ALogP 3.18, HBA 6, HBD 0, PSA 69.9, QED 0.58
Compound (SMILES): Fc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: KHDXKUPLQGEWMA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.24, ALogP 3.54, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1
InChIKey: RDBCDLIRGCRNMA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.33, ALogP 2.28, HBA 4, HBD 1, PSA 75.44, QED 0.94
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(Br)o2)cc1
InChIKey: WQTDTYVKDMOCCC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.15, ALogP 3.28, HBA 2, HBD 1, PSA 42.24, QED 0.94
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: WSLRXBMCHRHMFD-UHFFFAOYSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.77, ALogP 3.75, HBA 5, HBD 1, PSA 90.06, QED 0.56
Compound (SMILES): CCCNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1
InChIKey: BSPRCSZWHCSQRT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: PUBCHEM_BIOASSAY: Luminescence-based counterscreen for activators of the Aryl Hydrocarbon Receptor (AHR): cell-based high throughput dose response screening assay for activators of the Pregnane X Receptor (PXR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 48063 nM (pChEMBL 4.320000171661377)
Descriptors: MW 298.18, ALogP 3.74, HBA 5, HBD 2, PSA 62.73, QED 0.88
Compound (SMILES): OC1=C2C(=Nc3nc(S)nc(O)c3C2c2ccc(Br)cc2)CCC1
InChIKey: OMJJALCVDFZRBR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.29, ALogP 4.45, HBA 6, HBD 3, PSA 78.6, QED 0.48
Compound (SMILES): N=C(NNC(=O)c1cccs1)c1cc2ccccc2oc1=O
InChIKey: QADIERDCAUHVTL-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.34, ALogP 2.11, HBA 5, HBD 3, PSA 95.19, QED 0.29
Compound (SMILES): N=S(=O)([O-])Cc1noc2ccccc12.[Na+]
InChIKey: QVADSMGRZHVGPL-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.23, ALogP 0.62, HBA 4, HBD 1, PSA 86.19, QED 0.79
Compound (SMILES): COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: JZLQLDFYODLNLD-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.5, ALogP 4.42, HBA 5, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): O=C(CSCCO)Nc1ccc(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1
InChIKey: SDTXGKHSMRDRKT-OGGWVPMGSA-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 345.51, ALogP 3.82, HBA 3, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc(-c2cccc(Cl)c2)on1
InChIKey: RAOGOTKLNJUKFF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.84, ALogP 3.46, HBA 4, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): CC1=C(C(=O)Nc2cccc(C)n2)C(c2ccc3c(c2)OCO3)C2=C(O)CC(c3ccco3)CC2=N1
InChIKey: LLCYATSUEIFLKO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.52, ALogP 5.55, HBA 7, HBD 2, PSA 106.18, QED 0.5
Compound (SMILES): O=C(CSc1nnc(CSc2nc3ccccc3s2)o1)NC1CCCCC1
InChIKey: VEYUTSGFQQGTMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.59, ALogP 4.51, HBA 8, HBD 1, PSA 80.91, QED 0.56
Compound (SMILES): COC(=O)CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: QPYKTIDZPODPSX-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.38, ALogP 1.78, HBA 9, HBD 1, PSA 99.64, QED 0.49
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)cc1
InChIKey: KIZOIFQZLFOGLZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.62, ALogP 5.48, HBA 4, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): Cc1csc2nc(-c3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)cn12
InChIKey: ULMZEDLMEHFUMP-UHFFFAOYSA-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 387.46, ALogP 4.31, HBA 5, HBD 1, PSA 63.47, QED 0.57
Compound (SMILES): CC(=O)Oc1cc2c(C(=O)NCc3ccncc3)c(C)oc2c2ccccc12
InChIKey: XJQQKQFOQACZBL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.4, ALogP 4.14, HBA 5, HBD 1, PSA 81.43, QED 0.43
Compound (SMILES): Cc1ccccc1-c1nc(Cc2ccccc2)no1
InChIKey: TXVRFNQILNCHHL-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.3, ALogP 3.64, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): Cc1sc2nc(-c3ccccn3)nc(O)c2c1-c1ccccc1
InChIKey: BBQMALWNAZQCGJ-UHFFFAOYSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 319.39, ALogP 4.43, HBA 5, HBD 1, PSA 58.9, QED 0.59
Compound (SMILES): CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1
InChIKey: RPPNZPPBWYVRPQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 363.46, ALogP 2.49, HBA 5, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CCOc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIKey: LVQANJPLDBHCHT-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.42, ALogP 4.07, HBA 4, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): Br.COc1ccc(C2CC(c3cccs3)=NN2c2nc(C)c(C(C)=O)s2)cc1OC
InChIKey: ZKZKGYZBQCAJTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.55, ALogP 5.09, HBA 8, HBD 0, PSA 64.02, QED 0.51
Compound (SMILES): Cc1cc(-c2nc3ccccc3[nH]2)ccc1N
InChIKey: KQNKTCAHTQUVBT-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.28, ALogP 3.12, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): Cc1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: JTSGVZMORIENSD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.4, ALogP 3.52, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): CCCCS(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: BVINDCBGHCCQKK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.53, ALogP 3.81, HBA 7, HBD 0, PSA 94.31, QED 0.59
Compound (SMILES): CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1
InChIKey: HQSVGOZCJXSDOS-WYMLVPIESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.57, ALogP 2.95, HBA 7, HBD 1, PSA 104.98, QED 0.64
Compound (SMILES): CC(C)n1c(/C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: ZGGHKIMDNBDHJB-NIRVXWEWSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1
InChIKey: IVPMXCBELLRFLV-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.34, ALogP 1.54, HBA 4, HBD 3, PSA 83.37, QED 0.58
Compound (SMILES): Cc1ccc(-c2csc3ncnc(-n4cnc5ccccc54)c23)cc1
InChIKey: KLSWQJCVHWEYCW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.43, ALogP 5.01, HBA 5, HBD 0, PSA 43.6, QED 0.45
Compound (SMILES): N#CCC(=N)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YREACUAGJWYCJJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.74, ALogP 2.35, HBA 3, HBD 1, PSA 54.12, QED 0.66
Compound (SMILES): C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIKey: FYSVKUUNXYGFLA-JSOMUSOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 695.05
Compound (SMILES): CC1(C)CC(=O)C(=NNc2c(Cl)cc(Cl)cc2Cl)C(=O)C1
InChIKey: ADXMFSZNQRAXBQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.63, ALogP 4.37, HBA 4, HBD 1, PSA 58.53, QED 0.81
Compound (SMILES): CCn1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)c2ccc(C)nc21
InChIKey: RJIVOALBTBCOQM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 514.56, ALogP 1.54, HBA 9, HBD 1, PSA 136.9, QED 0.47
Compound (SMILES): COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)c1ccccc1C(=O)O
InChIKey: DIPNBHWEKWQSCY-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 437.52, ALogP 5.45, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): CCCCOc1ccc(NC(=O)c2cc3c(n(-c4ccc(Cl)cc4)c2=O)CCCC3=O)cc1
InChIKey: MPIKNXRAGCPISQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.95, ALogP 5.44, HBA 5, HBD 1, PSA 77.4, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: OEOPGLRZTIEMKU-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.48, ALogP 3.51, HBA 4, HBD 2, PSA 87.74, QED 0.82
Compound (SMILES): CCc1c(C)c2ccc(OCC(=O)N(C)C)c(C)c2oc1=O
InChIKey: SOUYODSSDKAEGE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.36, ALogP 2.44, HBA 4, HBD 0, PSA 59.75, QED 0.81
Compound (SMILES): CCCOc1cc(C)nc(-c2ccccc2O)n1
InChIKey: QFUQJVVCVVBDIA-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.29, ALogP 2.95, HBA 4, HBD 1, PSA 55.24, QED 0.9
Compound (SMILES): C=CCOC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3
InChIKey: CNBWWKJVUNNQCX-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.34, ALogP 2.7, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-n2nncc2-c2ccco2)cc1)c1ccc(F)cc1
InChIKey: WFYFFWSHVJZZIO-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.34, ALogP 3.92, HBA 5, HBD 1, PSA 72.95, QED 0.61
Compound (SMILES): NC(=S)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])O)[C@H]3O)C(O)C2O)c1.[Na+]
InChIKey: RFGBSJGYGUYCBT-WHYFTQOFSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 759.48, ALogP -3, HBA 19, HBD 8, PSA 350.55, QED 0.05
Compound (SMILES): COc1cc([C@@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2
InChIKey: MERFWIICGLAQAY-MAUKXSAKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.42, ALogP 1.78, HBA 8, HBD 1, PSA 128.32, QED 0.81
Compound (SMILES): CCN(CC)c1ccc2cc(C#N)c(=O)oc2c1
InChIKey: LOUYEVRVQGFIFB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.28, ALogP 2.51, HBA 4, HBD 0, PSA 57.24, QED 0.78
Compound (SMILES): Cc1csc(NC(=O)c2cc3c(s2)CCCC3)n1
InChIKey: AUHVYHZLISVTFW-UHFFFAOYSA-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 278.4, ALogP 3.64, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CC(C)(C)NC(=O)CSC(=NC#N)Nc1ccccc1F
InChIKey: VFFBPTSOJOREGU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 308.38, ALogP 2.72, HBA 4, HBD 2, PSA 77.28, QED 0.51
Compound (SMILES): Cc1ccc2nc(NCc3ccccc3)c(C#N)cc2c1
InChIKey: OSVKDWJITWFQRV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.34, ALogP 4.03, HBA 3, HBD 1, PSA 48.71, QED 0.78
Compound (SMILES): CCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccccc21
InChIKey: BRZKNNGIMBALII-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 362.45, ALogP 5.21, HBA 4, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIKey: XHJDLZKBWRACRS-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 8083 nM (pChEMBL 5.090000152587891)
Descriptors: MW 534.68, ALogP 3.24, HBA 8, HBD 1, PSA 82.42, QED 0.47
Compound (SMILES): COc1cccc(C(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)c1
InChIKey: WWAWKDIKNNDTOG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.44, ALogP 5.8, HBA 5, HBD 1, PSA 65.21, QED 0.42
Compound (SMILES): COc1cc2c(=O)n(CC3CCCO3)c(=O)n(CC(=O)Nc3cccc(Cl)c3)c2cc1OC
InChIKey: MZDMDBABTAJBET-UHFFFAOYSA-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 473.91, ALogP 2.65, HBA 8, HBD 1, PSA 100.79, QED 0.57
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C3CCC(CNS(=O)(=O)c4cccs4)CC3)CC2)c1
InChIKey: INUMGJGKUCFYBX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.68, ALogP 3.8, HBA 5, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): COc1ccc(N2COC3c4cccc5cccc(c45)C32)cc1
InChIKey: BYQXURRZEZYMMJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.36, ALogP 4.44, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2Cl)c(C(C)C)cc1O
InChIKey: QQHWWDVSRWOHEP-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.79, ALogP 4.73, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)cc1C
InChIKey: JZEFBZMLAJEBMC-ODLFYWEKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.47, ALogP 4.88, HBA 4, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc1
InChIKey: INKFNGXPLFWEDG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.54, ALogP 3.72, HBA 6, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(CC(=O)N(C)c1ccccc1)C(=O)c1ccccc1S2
InChIKey: HPZSZBUMXZNZCO-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.53, ALogP 4.64, HBA 5, HBD 0, PSA 66.92, QED 0.53
Compound (SMILES): CCOc1cc(-c2nc3ccccc3s2)ccc1O
InChIKey: MYSAMHNLEBYROT-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.34, ALogP 4.07, HBA 4, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): Cc1cc2ncn(C(=O)N3CCCCCC3)c2cc1C
InChIKey: FVAUPYQDNPBLFP-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 271.36, ALogP 3.5, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIKey: MVKCDRFNVHUAII-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.57, ALogP 4.79, HBA 7, HBD 1, PSA 94.05, QED 0.18
Compound (SMILES): Nc1ccccc1Sc1ccccc1[N+](=O)[O-]
InChIKey: QREMWHOIUTWWSC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 246.29, ALogP 3.33, HBA 4, HBD 1, PSA 69.16, QED 0.51
Compound (SMILES): Cc1nc2c(C(=O)NCCc3ccc(Cl)cc3)cnn2c(C)c1Cc1ccc(F)cc1
InChIKey: SUJFLAHGQHWXKL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.92, ALogP 4.7, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc3ccccc3c(O)n2)cc1
InChIKey: XDYOENSWOAWNLC-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 308.34, ALogP 3.86, HBA 5, HBD 2, PSA 71.45, QED 0.72
Compound (SMILES): N#CNC(=N)Nc1cccc(Cl)c1
InChIKey: SPFMUWHUTCONCN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 194.63, ALogP 1.76, HBA 2, HBD 3, PSA 71.7, QED 0.28
Compound (SMILES): CCOc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1
InChIKey: NELGAWQAPWTPIT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.47, ALogP 3.19, HBA 8, HBD 1, PSA 94.55, QED 0.45
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: PRVRRPWEKODSTG-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.86, ALogP 2.67, HBA 8, HBD 1, PSA 149.06, QED 0.34