lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(C)cc1C
InChIKey: FSOGLFMMOPZSSF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.36, ALogP 2.22, HBA 5, HBD 1, PSA 83.41, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: NCQACZDRZNCJQL-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.01, ALogP 4.52, HBA 6, HBD 0, PSA 66.4, QED 0.44
Compound (SMILES): Cc1ccnc(NC(=O)Nc2cccc(F)c2)c1
InChIKey: BPECMASLXQFQDL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 245.26, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Cc1nn(CCc2nnc(S)n2-c2cccc(Cl)c2)c(C)c1[N+](=O)[O-]
InChIKey: AYXPYKKKQZYSCD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 378.85, ALogP 3.17, HBA 8, HBD 1, PSA 91.67, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-n2nncc2-c2ccco2)cc1)c1cc2ccccc2oc1=O
InChIKey: PGSHZAPPYXEFIH-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 398.38, ALogP 3.89, HBA 7, HBD 1, PSA 103.16, QED 0.46
Compound (SMILES): CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(C(=O)O)o1
InChIKey: FOCDGTNTBIORFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.42, ALogP 5.28, HBA 5, HBD 1, PSA 89.88, QED 0.42
Compound (SMILES): CCC(Nc1ccc(-c2nc(-c3cccnc3)no2)cc1[N+](=O)[O-])c1ccccc1
InChIKey: UKTNZWLUUPDQPZ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.43, ALogP 5.27, HBA 7, HBD 1, PSA 106.98, QED 0.33
Compound (SMILES): COc1ccccc1Nc1c2c(nc3ccc(NC(=O)c4ccc(N(C)C)cc4)cc13)CCCC2
InChIKey: RUTVOKQMSDOCFG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.59, ALogP 6.18, HBA 5, HBD 2, PSA 66.49, QED 0.35
Compound (SMILES): O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1ccccc1O
InChIKey: GEBLSOVVWGTNRR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.84, ALogP 4.17, HBA 6, HBD 1, PSA 92.34, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)COc2ccccc2)c([N+](=O)[O-])c1
InChIKey: IOCOWPVADGSBJQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.31, ALogP 3.01, HBA 5, HBD 1, PSA 90.7, QED 0.63
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccccc4F)n3)cc2)C1
InChIKey: QDHPUDXMXBDVJG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.52, ALogP 2.54, HBA 7, HBD 1, PSA 110.08, QED 0.61
Compound (SMILES): O=C1CCCCCN1Cc1nnc(SCc2nc3ccccc3s2)n1-c1ccccn1
InChIKey: ZLBJEFRBAFMUAS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.59, ALogP 4.47, HBA 8, HBD 0, PSA 76.8, QED 0.4
Compound (SMILES): c1ccc(-c2ccc(OCCCn3cncn3)cc2)cc1
InChIKey: HIDHFMMPDIACKQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.34, ALogP 3.41, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CC(=O)OC(COc1ccccc1)Cn1cnc2ccccc21
InChIKey: SNMPVIPGBNQOSS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.35, ALogP 3.05, HBA 5, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): COc1ccc(C(=O)C[n+]2ccc(N)c(C)c2C)cc1.[Br-]
InChIKey: YAWLPVCTYSVBBX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.34, ALogP 2.06, HBA 3, HBD 1, PSA 56.2, QED 0.68
Compound (SMILES): O=C(NCCSc1ccc(Cl)cc1)c1ccc(CN2CCOCC2)cc1
InChIKey: YIDZTQPFHOKIKN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.94, ALogP 3.69, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(S)o2)nc1
InChIKey: CQVNVBQFNZEMDY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 247.2, ALogP 2.44, HBA 5, HBD 1, PSA 51.81, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)c3c(C)[nH]c4ccccc34)nc2c1
InChIKey: OLATYNREAIJLCC-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 335.43, ALogP 4.64, HBA 3, HBD 2, PSA 61.54, QED 0.42
Compound (SMILES): O=C(Oc1ccc(OC(=O)c2ccncc2)cc1)c1ccncc1
InChIKey: LGZPECRBROJIHY-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 320.3, ALogP 2.92, HBA 6, HBD 0, PSA 78.38, QED 0.54
Compound (SMILES): CCCCn1c(SCC(=O)NC(C)CC)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: DLQUWIMWNADVMR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.59, ALogP 3.04, HBA 7, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): O=P(Nc1nccs1)(c1ccccc1)c1nc2ccccc2s1
InChIKey: YXBYBXICJONGGY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.4, ALogP 4.09, HBA 5, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): COc1ccc(CONc2ncnc3nonc23)cc1[N+](=O)[O-]
InChIKey: HUMKUXBAFMLQRG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.25, ALogP 1.47, HBA 10, HBD 1, PSA 138.33, QED 0.52
Compound (SMILES): N#Cc1c(N2CCCC2)nsc1-c1ccccc1
InChIKey: LACGKDYFHSVEQJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.35, ALogP 3.28, HBA 4, HBD 0, PSA 39.92, QED 0.83
Compound (SMILES): CCC(=O)N=C(N)Nc1nc(C)c2cc(OC)ccc2n1
InChIKey: DIEJTWJXSMXIPM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.32, ALogP 1.61, HBA 4, HBD 2, PSA 102.49, QED 0.66
Compound (SMILES): COc1ccc(OCC(=O)N2CCc3ccccc3C2)cc1
InChIKey: INGCAHSUTAHMDK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 3619 nM (pChEMBL 5.440000057220459)
Descriptors: MW 297.35, ALogP 2.66, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(Br)cn1
InChIKey: NFKCXWNXWWCWLQ-RMKNXTFCSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 303.16, ALogP 3.5, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): COc1ccc(-n2c(N3CCN(C)CC3)nc3sc4c(c3c2=O)CCCCC4)cc1
InChIKey: NTPAWLKPCLLDPC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.57, ALogP 3.48, HBA 7, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): CCC(C)c1ccccc1NC(=S)NC(=O)c1ccco1
InChIKey: SKLSMOLPCPHRKI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 302.4, ALogP 3.92, HBA 3, HBD 2, PSA 54.27, QED 0.84
Compound (SMILES): CCCCn1nc2cc(C(=O)NCCc3ccc(C)cc3)ccc2c1OCC
InChIKey: YNTQXLHMVQEBOI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.5, ALogP 4.52, HBA 4, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): Cc1ccccc1OCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NWRXGZDSFIRHIW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.45, ALogP 1.77, HBA 4, HBD 2, PSA 98.49, QED 0.75
Compound (SMILES): CN1C(=O)C2(SCC(=O)N2c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: MWXCGDVAISAMSY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.38, ALogP 3.61, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(F)cc1
InChIKey: XVNGOOYRULSKGT-LDADJPATSA-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 399.43, ALogP 5.35, HBA 4, HBD 1, PSA 70.93, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=N/c1ccc(C(=O)O)cc1)c1ccccc1-2
InChIKey: GWEBVBWBASDHFZ-DARPEHSRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.38, ALogP 4.49, HBA 3, HBD 2, PSA 78.76, QED 0.57
Compound (SMILES): Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)O
InChIKey: BQWHUVQZKXGCIZ-CMDGGOBGSA-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 361.38, ALogP 2.59, HBA 4, HBD 3, PSA 120.77, QED 0.68
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1
InChIKey: CMCDEDANRYBTJD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.42, ALogP 3.17, HBA 6, HBD 0, PSA 79.58, QED 0.52
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)cc1
InChIKey: HXDXRMVONZLUMF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.4, ALogP 3.46, HBA 4, HBD 1, PSA 55.51, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(C(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: PAKQAHNCXZCIGZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.45, ALogP 4.23, HBA 3, HBD 0, PSA 46.38, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(Cl)c1
InChIKey: ATHWUTJRYGMUKS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.77, ALogP 2.91, HBA 6, HBD 1, PSA 107.13, QED 0.56
Compound (SMILES): COC(=O)c1ccc(C2N=C(S)N(c3ccccc3)C(C)=C2C(=O)Nc2ccccc2OC)cc1
InChIKey: YQLYUQFVEVZEPG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.58, ALogP 5.24, HBA 6, HBD 2, PSA 80.23, QED 0.37
Compound (SMILES): COc1cccc2cc(C(=O)NCCN3CCOCC3)oc12
InChIKey: QFUJLWJRQKXRQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.35, ALogP 1.5, HBA 5, HBD 1, PSA 63.94, QED 0.91
Compound (SMILES): CC1Sc2ccc(C(=O)O)cc2NC1=O
InChIKey: QSSXMCACTGDTCK-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 223.25, ALogP 1.82, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JDZNIWUNOASRIK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.24, ALogP 2.43, HBA 1, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): COc1ccc(CCNc2oc(COc3ccccc3F)nc2C#N)cc1OC
InChIKey: VZRIPUUFFWSBSB-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 397.41, ALogP 3.94, HBA 7, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: TWCSZWPHPHTDJV-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 430.47, ALogP 3.83, HBA 5, HBD 0, PSA 33.41, QED 0.63
Compound (SMILES): CCSc1nnc(NC(=O)c2csc3c2CCCC3)s1
InChIKey: CTZQTQYATIIITQ-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.48, ALogP 3.84, HBA 6, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CCOc1ccc(Nc2nc(NCCN3CCOCC3)nc(OC)n2)cc1
InChIKey: YDSSNPNKZHQDHD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.45, ALogP 1.77, HBA 9, HBD 2, PSA 93.66, QED 0.68
Compound (SMILES): Oc1ccc(Nc2nc(Cl)nc(NCc3ccco3)n2)cc1
InChIKey: KUCPQPDPLGDNEI-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 317.74, ALogP 3.18, HBA 7, HBD 3, PSA 96.1, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(SC)c1)S(C)(=O)=O
InChIKey: DZEFCARWYWTJEG-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.94, ALogP 3.48, HBA 5, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1c(NCc2cccs2)sc2c1CCCC2
InChIKey: FMJYWZCQYQVDND-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433, ALogP 6.21, HBA 5, HBD 2, PSA 50.36, QED 0.49
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIKey: RNSZQQSOHAUSRI-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.77, ALogP 3.08, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1ccc2c(c1)oc1ccccc12
InChIKey: KNRBKYVYWRMNIK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 494.99, ALogP 6.07, HBA 7, HBD 2, PSA 97.12, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(NCCN(C)C)sc2Cl)cc1
InChIKey: FEDFHWHLGXWKBQ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 12720 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.9, ALogP 2.91, HBA 6, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@H]1c1cccc(F)c1
InChIKey: JPARDOGKZJZHGL-MHZLTWQESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 533.6, ALogP 5, HBA 8, HBD 1, PSA 81.62, QED 0.39
Compound (SMILES): COc1ccc(OC)c(-c2nc(Nc3ccccc3C)sc2CC(=O)O)c1
InChIKey: INCBJDLOUPZJHB-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 384.46, ALogP 4.51, HBA 6, HBD 2, PSA 80.68, QED 0.62
Compound (SMILES): CCOC(=O)CC(NC(=O)Cn1nnc(-c2ccccc2C)n1)c1ccc(OC)cc1
InChIKey: QKNHMIWVSUPZTB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.47, ALogP 2.47, HBA 8, HBD 1, PSA 108.23, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)cc1
InChIKey: KMWOLULCLDBOKB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 457.58, ALogP 3.9, HBA 7, HBD 1, PSA 80.76, QED 0.54
Compound (SMILES): CCc1cccc(NC(=O)Cn2nc(CC)n3c(cc4cc(C)ccc43)c2=O)c1
InChIKey: QDWJSKUCXLMXAP-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 = 10 nM (pChEMBL 8)
Descriptors: MW 388.47, ALogP 3.72, HBA 5, HBD 1, PSA 68.4, QED 0.57
Compound (SMILES): CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N(C)C
InChIKey: NGWGDHVXCUFJHH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.42, ALogP 2.05, HBA 5, HBD 2, PSA 87.72, QED 0.76
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCC1=CCCCC1
InChIKey: OCVNBHWCDKBMOU-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.4, ALogP 3.67, HBA 2, HBD 2, PSA 61.96, QED 0.5
Compound (SMILES): O=C(Cn1cc(SCc2cccc(Cl)c2)c2ccccc21)N1CCOCC1
InChIKey: NMRDQACARLRSTJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.93, ALogP 4.45, HBA 4, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): C#CCOc1ccc(-c2nnc(Nc3ccc(NC(C)=O)cc3)c3ccccc23)cc1
InChIKey: ZJQHUGBCROKPAP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.46, ALogP 5.01, HBA 5, HBD 2, PSA 76.14, QED 0.44
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)cc1
InChIKey: ZEAFGAQSNUWDLU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.52, ALogP 3.21, HBA 6, HBD 3, PSA 100.19, QED 0.53
Compound (SMILES): CN(C(=O)c1ccco1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: HKTGZNVGFKXQQA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.33, ALogP 3.82, HBA 4, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): C=CCOc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: SWWVXNAZRRYTSH-FOWTUZBSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.33, ALogP 3.47, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): CCc1ccc(NC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)cc1
InChIKey: KIPBXMCZFLGNRD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.42, ALogP 3.09, HBA 5, HBD 1, PSA 68.92, QED 0.61
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: BPHQGNVSCHGQKN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.3, ALogP 5.25, HBA 4, HBD 2, PSA 84.22, QED 0.42
Compound (SMILES): O=C(CSc1ccc(F)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: ADKCNFFGGFARHW-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 380.87, ALogP 4.05, HBA 4, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCOC(=O)C1Oc2ccccc2C(c2cccc3ccccc23)=C1C(=O)OC
InChIKey: LLGQTWLHQIMWNT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.42, ALogP 4.14, HBA 5, HBD 0, PSA 61.83, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc21
InChIKey: ITSAUHKEQIVICZ-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 385.27, ALogP 3.57, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)cc1
InChIKey: WMHYQJSLGDPFNY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.46, ALogP 4.38, HBA 5, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3ccc4c(c3)OCO4)cc2c1
InChIKey: PJQYXRUEOJXMRG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.31, ALogP 3.16, HBA 4, HBD 2, PSA 72.58, QED 0.78
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)CC1
InChIKey: QBDBMPVHPPLYEB-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 413.59, ALogP 3.76, HBA 5, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): COc1ccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1OC
InChIKey: ICEKDWOGWGMIMN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.38, ALogP 1.66, HBA 7, HBD 2, PSA 116.95, QED 0.72
Compound (SMILES): CC1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(C(C)C)cc3)s2)CC1
InChIKey: NMXVLKIORSIIPR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.55, ALogP 3.33, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): Cc1nc2cnc(N3CCN(C)CC3)nc2n(CCC#N)c1=O
InChIKey: ZMZINZGJCMVBQA-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 313.37, ALogP 0.16, HBA 8, HBD 0, PSA 90.94, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccnc1
InChIKey: BIPKHPABEZEMMY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.34, ALogP 3.19, HBA 5, HBD 2, PSA 93.46, QED 0.75
Compound (SMILES): Cn1c(SCc2cccc(F)c2)nnc1-c1cnccn1
InChIKey: NBSAFINHRZGOGG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.35, ALogP 2.7, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): CCN1CCN(C(=S)c2ccc(Cl)cc2)CC1
InChIKey: QIRQGNZQWCVFAG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 268.81, ALogP 2.65, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1CCCO
InChIKey: LZZLQDMQTMMXCJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 221.26, ALogP 0.18, HBA 3, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): O=c1nc2n(c(O)c1C(c1ccc(O)cc1)c1c(O)nc3n(c1=O)CCS3)CCS2
InChIKey: CSKRISWBYABHFL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.49, ALogP 1.31, HBA 11, HBD 3, PSA 130.47, QED 0.51
Compound (SMILES): O=C(C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)N1CCCCC1
InChIKey: IDCWDQHGUQYPDN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.47, ALogP 2.42, HBA 3, HBD 0, PSA 57.69, QED 0.6
Compound (SMILES): O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1cccc([N+](=O)[O-])c1
InChIKey: VSNVBXRWSQTAIL-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 412.4, ALogP 4.35, HBA 6, HBD 0, PSA 91.44, QED 0.28
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)CC2CCCO2)ccc1-n1cnnn1
InChIKey: SYKOOGYPCBVZBJ-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.51, ALogP 2.07, HBA 9, HBD 0, PSA 108.67, QED 0.53
Compound (SMILES): COc1ccccc1C1NC(=O)c2ccccc2O1
InChIKey: HFHAZCYMJMSBOQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.27, ALogP 2.52, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCCCN(C)c1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2
InChIKey: CEWROLPLHGNJSD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.44, ALogP 4.3, HBA 5, HBD 0, PSA 62.29, QED 0.81
Compound (SMILES): C=CCn1c(SCCC#N)nnc1-c1ccncc1
InChIKey: TUMSEQILBSFINR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.35, ALogP 2.53, HBA 6, HBD 0, PSA 67.39, QED 0.46
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1
InChIKey: TZAYGIGQZCMQJJ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  40660 nM (pChEMBL 4.390999794006348)
Descriptors: MW 341.41, ALogP 3.06, HBA 5, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): O=c1nc(N(c2ccccc2)c2ccccc2)[nH]c(=O)[nH]1
InChIKey: RZRVAUVXBBEMOV-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 280.29, ALogP 1.93, HBA 4, HBD 2, PSA 81.85, QED 0.77
Compound (SMILES): Cc1ccc(Cl)cc1OCC(=O)NCCOC(=O)Nc1sc(=S)n(C)c1C
InChIKey: CYIZPPRPVXNVMZ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.95, ALogP 3.83, HBA 7, HBD 2, PSA 81.59, QED 0.52
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2Cc1ccccc1C
InChIKey: MKHQGCJDYUECQW-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.97, ALogP 5.24, HBA 5, HBD 0, PSA 65.37, QED 0.39
Compound (SMILES): CCN(CC)c1cc(Cl)c2nonc2c1N
InChIKey: GIVHJKBAXPVFGA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.69, ALogP 2.3, HBA 5, HBD 1, PSA 68.18, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: WCHREUSABQQCAG-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.46, ALogP 4.81, HBA 4, HBD 1, PSA 72.47, QED 0.43