lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(OC)c1
InChIKey: FRSZDEKUTBYYIR-AFUMVMLFSA-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 437.88, ALogP 4.37, HBA 5, HBD 2, PSA 89.02, QED 0.42
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccccn2)o1
InChIKey: BUINOYVDIGSHRG-OVCLIPMQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.33, ALogP 2.41, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c(O)c1
InChIKey: JPHGCTKXUXOBSS-WSDLNYQXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.37, ALogP 3.55, HBA 7, HBD 3, PSA 103.52, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1[nH]ncc1Br
InChIKey: MBOYDUZSCSNUQL-WLRTZDKTSA-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 338.12, ALogP 1.84, HBA 5, HBD 2, PSA 113.28, QED 0.5
Compound (SMILES): CCOc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)cc1
InChIKey: JJXLKTYTTANDSW-BZZOAKBMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.45, ALogP 3.68, HBA 6, HBD 2, PSA 93.29, QED 0.65
Compound (SMILES): Cc1cc(C)n(/N=C/c2ccc(C(C)C)cc2)c(=O)c1C#N
InChIKey: GVCSOAOUUKYUOS-RGVLZGJSSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 293.37, ALogP 3.34, HBA 4, HBD 0, PSA 58.15, QED 0.81
Compound (SMILES): N#C/C(=C(\O)Nc1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIKey: SVQHEDPZMDBTSL-FOWTUZBSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.74, ALogP 4.08, HBA 4, HBD 3, PSA 84.73, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccc(O)cc1
InChIKey: YITUTHOOEGLGOT-CPNJWEJPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.37, ALogP 1.99, HBA 5, HBD 2, PSA 74.16, QED 0.67
Compound (SMILES): O=c1oc2ccccc2c(O)c1/C=N/c1ncccn1
InChIKey: VOKIKTVSIRYUOM-CAOOACKPSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 267.24, ALogP 2.04, HBA 6, HBD 1, PSA 88.58, QED 0.57
Compound (SMILES): CC(C)CNC(=O)CC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: KCEKHRFTPRTHOT-RQZCQDPDSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.22, ALogP 2.06, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): CCc1ccc2oc(-c3cc(/N=C/c4cccc(OC)c4O)ccc3O)nc2c1
InChIKey: IAHSRJQCARUBRI-ZMOGYAJESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.42, ALogP 5.23, HBA 6, HBD 2, PSA 88.08, QED 0.46
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1cccnc1
InChIKey: IMMIMBZRWLQRDQ-MEFGMAGPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 461.48, ALogP 2, HBA 9, HBD 0, PSA 117.15, QED 0.23
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C/C(Br)=C/c1ccccc1
InChIKey: MHUOAYOZMGSCLN-LROCIMMESA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.24, ALogP 2.43, HBA 4, HBD 2, PSA 82.92, QED 0.59
Compound (SMILES): Cc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(/N=C/N(C)C)n1
InChIKey: UUGBTZPMWZCZAD-MHWRWJLKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.33, ALogP 1.73, HBA 6, HBD 0, PSA 93.63, QED 0.36
Compound (SMILES): O/N=C/c1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: DZNFKQMOUAEDRF-CXUHLZMHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 261.71, ALogP 3.73, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): CNC(=S)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: KLONKKLSBDSLRJ-YIXHJXPBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.07, ALogP 2.35, HBA 3, HBD 3, PSA 56.65, QED 0.43
Compound (SMILES): COC(=O)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIKey: ITFKJUUVKOMWNW-NYYWCZLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.08, ALogP 1.75, HBA 6, HBD 2, PSA 114.06, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/N=C(/Nc2ccccn2)c2ccccn2)ccc1O
InChIKey: TVNOYDJNDJHVSN-CIAFOILYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.35, ALogP 2.98, HBA 7, HBD 2, PSA 125.9, QED 0.31
Compound (SMILES): CCC/C(=N\c1ccc(N)cc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIKey: HYMFXVNMIAPJKO-HYARGMPZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.44, ALogP 3.74, HBA 6, HBD 2, PSA 101.98, QED 0.47
Compound (SMILES): Cc1ccccc1/C=N/n1c(S)nnc1-c1ccccn1
InChIKey: KWFQXVIKEVLOST-LICLKQGHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.37, ALogP 2.82, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): COC(=O)N/N=C(\C)c1ccc2ccccc2c1OC(F)F
InChIKey: GFAICPIOKVFZEI-GIJQJNRQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.28, ALogP 3.52, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): Cc1cccc(/C=N/c2ccc3c4c(cccc24)CC3)c1O
InChIKey: VGQROOFMJFFLIS-CIAFOILYSA-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 287.36, ALogP 4.7, HBA 2, HBD 1, PSA 32.59, QED 0.68
Compound (SMILES): CN(C)c1ccc(/N=C/C=C2/N(C)c3ccccc3C2(C)C)cc1
InChIKey: JWYJYJWDFHHNRC-WOFUFUJRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.45, ALogP 4.77, HBA 3, HBD 0, PSA 18.84, QED 0.76
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cccs1
InChIKey: AMOTWAYDPSPDND-MDWZMJQESA-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 275.29, ALogP 2.42, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): O=S(=O)(N/N=C\c1cccn1-c1ccccc1)c1ccc2ccccc2c1
InChIKey: MMXUPWAHEKPSNQ-JWGURIENSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.45, ALogP 3.94, HBA 4, HBD 1, PSA 63.46, QED 0.42
Compound (SMILES): Cn1nc(-c2ccccc2)c(/C=N/O)c1O
InChIKey: CFXGSIYPHVPXOA-KPKJPENVSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 217.23, ALogP 1.6, HBA 5, HBD 2, PSA 70.64, QED 0.46
Compound (SMILES): CCCCNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1
InChIKey: ULKWGFZMADFFGV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.51, ALogP 3.66, HBA 5, HBD 1, PSA 83.55, QED 0.38
Compound (SMILES): O=C(Cc1nnc(O)nc1O)N/N=C/c1ccccc1O
InChIKey: YZOUGHWZRRZIAN-AWNIVKPZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 28836 nM (pChEMBL 4.539999961853027)
Descriptors: MW 289.25, ALogP -0.32, HBA 8, HBD 4, PSA 140.82, QED 0.45
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIKey: WSGKMUULFPGWHV-LGJNPRDNSA-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 422.44, ALogP 3.77, HBA 6, HBD 1, PSA 87.79, QED 0.4
Compound (SMILES): Nc1cc(Cl)nc(N/N=C/c2ccccc2[N+](=O)[O-])n1
InChIKey: LUKAPZZRMFXHBT-MKMNVTDBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.69, ALogP 2.07, HBA 7, HBD 2, PSA 119.33, QED 0.39
Compound (SMILES): C/C=C/C=N/NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIKey: PVPIOKBCVMUZJN-XHAYDFHMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.33, ALogP 3.32, HBA 4, HBD 1, PSA 78.84, QED 0.53
Compound (SMILES): CCNc1c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c(=O)oc2ccccc12
InChIKey: HOZAXACJMHIHBJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 426.54, ALogP 5.07, HBA 5, HBD 2, PSA 88.41, QED 0.54
Compound (SMILES): Cc1cc(/C=N/CCCO)c(C)n1-c1cc(Cl)ccc1Cl
InChIKey: LPSMAXIPLZWUQQ-VXLYETTFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.24, ALogP 4.2, HBA 3, HBD 1, PSA 37.52, QED 0.65
Compound (SMILES): C=CCOc1cccc(/C=N/NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIKey: BATHLUZYMITNRZ-LQKURTRISA-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 573.03, ALogP 4.48, HBA 8, HBD 1, PSA 140.44, QED 0.15
Compound (SMILES): Cc1cs/c(=N\N=C\c2ccccc2)n1Cc1ccco1
InChIKey: XFOPZIQYPITAGT-IUMGADTDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.38, ALogP 3.43, HBA 5, HBD 0, PSA 42.79, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(\CCl)N2CCOCC2)cc1
InChIKey: ZWZJEKSNWPTMGB-FYWRMAATSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 316.81, ALogP 1.65, HBA 3, HBD 0, PSA 58.97, QED 0.48
Compound (SMILES): CCN(/N=C/c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1
InChIKey: CGOADLQFNQLZMB-XNTDXEJSSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 272.31, ALogP 0.93, HBA 5, HBD 1, PSA 70.46, QED 0.66
Compound (SMILES): CC(C)c1cc(C(=O)N/N=C/c2ccoc2)cs1
InChIKey: AQMZCJVCUCDRSJ-MKMNVTDBSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.33, ALogP 3.23, HBA 4, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): CCOC(=O)c1c2c(c(=S)n(-c3ccccc3)c1N)CCC2
InChIKey: MKORWELFCGDNJD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.41, ALogP 3.45, HBA 5, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): Oc1ccccc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: DQKPHLGVAIUODJ-XSFVSMFZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): C=CCn1c(CNc2ccccc2)nnc1SCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: BWYOVQFSHQJYFQ-FSJBWODESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.51, ALogP 2.73, HBA 9, HBD 4, PSA 124.66, QED 0.17
Compound (SMILES): CCOC(=O)C/C(C)=N\Nc1nc(-c2ccccc2)cs1
InChIKey: CIZLWKCSMUFYNC-BOPFTXTBSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.39, ALogP 3.55, HBA 6, HBD 1, PSA 63.58, QED 0.5
Compound (SMILES): Cc1ccc(N2CC(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)CC2=O)cc1
InChIKey: ZCMOGMGGCGXSIJ-RGVLZGJSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 366.38, ALogP 2.41, HBA 5, HBD 1, PSA 104.91, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(O)c2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIKey: MQELTYGQOILZIU-SSDVNMTOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.43, ALogP 2.93, HBA 8, HBD 2, PSA 131.88, QED 0.34
Compound (SMILES): CN1CCN(/N=C/c2ccc(-c3ccccc3)cc2)CC1
InChIKey: FBPUSSTVPCEHJZ-XDJHFCHBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.39, ALogP 2.93, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): CC(/C=C/c1ccccc1F)=N\NC(=O)c1cccc(F)c1
InChIKey: UYGSYNOLNYZJEQ-IIASEUIPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.31, ALogP 3.78, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): O=C(O)COc1ccccc1/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: ZPAMCJBQBJYJMO-VCHYOVAHSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 8619 nM (pChEMBL 5.070000171661377)
Descriptors: MW 360.44, ALogP 2.96, HBA 7, HBD 2, PSA 89.6, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(N3CCOCC3)cc2)cc1)N1CCOCC1
InChIKey: BKHVHXZYQFWWFF-HAVVHWLPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.62, ALogP 1.86, HBA 7, HBD 2, PSA 95.5, QED 0.36
Compound (SMILES): Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1
InChIKey: HYPZVKZERUOBFB-VIZOYTHASA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 288.33, ALogP 1.81, HBA 5, HBD 4, PSA 89.77, QED 0.39
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(C(F)(F)F)c1)c1cccc(Br)c1
InChIKey: QXNOSYPDZMEVNN-FOKLQQMPSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 414.23, ALogP 4.42, HBA 3, HBD 2, PSA 53.49, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)cc1CN1CCOCC1
InChIKey: ABHCIGLTCWZVCH-FMFFXOCNSA-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 538.65, ALogP 5.29, HBA 7, HBD 1, PSA 85.28, QED 0.23
Compound (SMILES): CO/C(O)=C(\C=N\c1cccc2ccccc12)[N+](=O)[O-]
InChIKey: KEDGGWMGBUFHMV-FYXBLBNSSA-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.26, ALogP 3.19, HBA 5, HBD 1, PSA 84.96, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cc2cc(C)ccc2nc1O
InChIKey: UWKCHHNMDMXHHQ-CAPFRKAQSA-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 382.42, ALogP 3.67, HBA 7, HBD 2, PSA 101.24, QED 0.62
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSCc2ccc(Cl)cc2)cc1
InChIKey: UPEKHTCNHPKAAL-VXLYETTFSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9830 nM (pChEMBL 5.006999969482422)
Descriptors: MW 332.86, ALogP 4.03, HBA 3, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)n1-c1ccc(F)cc1
InChIKey: OEERGFCLDPQQQF-FOKLQQMPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.39, ALogP 3.73, HBA 5, HBD 1, PSA 64.85, QED 0.55
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1c(Cl)cccc1Cl
InChIKey: JSYAVMINBADQCO-GIJQJNRQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.29, ALogP 4.8, HBA 5, HBD 1, PSA 43.07, QED 0.63
Compound (SMILES): C/C(=N\Nc1nc2c(s1)CCCC2)c1ccccc1.Cl
InChIKey: GUERAMKHLWQIEJ-SJDTYFKWSA-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 271.39, ALogP 3.86, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1
InChIKey: BJNFZSHZTCWYOU-YAXRCOADSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 348.64, ALogP 4.07, HBA 3, HBD 2, PSA 63.55, QED 0.38
Compound (SMILES): Cc1ccc(/C=N/c2sc3c(c2C#N)CCCCC3)o1
InChIKey: LKJHUYQTJNIIFZ-VCHYOVAHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.38, ALogP 4.54, HBA 4, HBD 0, PSA 49.29, QED 0.6
Compound (SMILES): COc1ccc(CSCC(=O)N/N=C/c2ccccc2O)cc1
InChIKey: GUZWKTOEQLXTFI-VCHYOVAHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.41, ALogP 2.78, HBA 5, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): Oc1nc(N/N=C/c2ccccc2)nc2ccccc12
InChIKey: RDXHDAKGBGQKFC-MHWRWJLKSA-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 264.29, ALogP 2.78, HBA 5, HBD 2, PSA 70.4, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cccs1
InChIKey: NZOQSAGPGVKKEP-MDWZMJQESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.29, ALogP 2.42, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): C=C(C)CNC(=S)N/N=C(\C)c1ccc(Cl)s1
InChIKey: XFHNOWZSTIYADC-RIYZIHGNSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.84, ALogP 3.17, HBA 3, HBD 2, PSA 36.42, QED 0.39
Compound (SMILES): Cc1n[nH]c(NC=C2C(=O)CC(C)(C)CC2=O)c1-c1ccccc1
InChIKey: KTPBZQGFLGDNSX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.4, ALogP 3.64, HBA 4, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2cncn2)c1O
InChIKey: LTLSMCTUUZSNMM-LNKIKWGQSA-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 320.27, ALogP 0.05, HBA 9, HBD 2, PSA 144.77, QED 0.43
Compound (SMILES): CC(=O)N1CCC2(CC1)C/C(=N\NC(=S)Nc1ccccc1F)c1cc(O)ccc1O2
InChIKey: LVDPHUNEBVLPFQ-NCELDCMTSA-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 442.52, ALogP 3.39, HBA 5, HBD 3, PSA 86.19, QED 0.49
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)Cn3c4ccccc4c(=O)c4ccccc43)c2C)cc1
InChIKey: FISFZWCOEIHCKY-OCSSWDANSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.55, ALogP 5.02, HBA 5, HBD 1, PSA 68.39, QED 0.23
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)Cc1csc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: TZYCJQGYAOUYGY-KIBLKLHPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.45, ALogP 4.06, HBA 7, HBD 3, PSA 112.91, QED 0.32
Compound (SMILES): COc1ccc(NCC(=O)N/N=C/C(C)c2ccccc2)cc1
InChIKey: VZJNICYCWRCXSQ-UDWIEESQSA-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 311.39, ALogP 3.01, HBA 4, HBD 2, PSA 62.72, QED 0.61
Compound (SMILES): O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1
InChIKey: NRHHFFFETPGONQ-MFKUBSTISA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 443.55, ALogP 5.89, HBA 6, HBD 1, PSA 67.49, QED 0.26
Compound (SMILES): COc1cccc(/C=N/Nc2ccnc(O)n2)c1O
InChIKey: SQPGIFXCUHDDBQ-VGOFMYFVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.25, ALogP 1.34, HBA 7, HBD 3, PSA 99.86, QED 0.57
Compound (SMILES): CN(C)/C=N/C(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: ZFTKQQUAKRUOJH-LGJNPRDNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.87, ALogP 3.81, HBA 4, HBD 0, PSA 52.04, QED 0.54
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=O)c2cccnc2)cc1
InChIKey: XNDUFPLSXSEQMQ-LDADJPATSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 283.33, ALogP 2.44, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): CC/C(=N\NC(=S)NC(C)C)c1ccc(OC)c(OC)c1
InChIKey: CAKYMYIPQMBADR-SFQUDFHCSA-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 309.44, ALogP 2.69, HBA 4, HBD 2, PSA 54.88, QED 0.48
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: ZJRRGJAWDDLCKJ-VXLYETTFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.85, ALogP 3.99, HBA 6, HBD 1, PSA 52.3, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)C1C(=O)c2ccccc2C1=O
InChIKey: AMPGYZBWDGCIQN-MFKUBSTISA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 382.42, ALogP 4.15, HBA 4, HBD 1, PSA 75.6, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc[nH]2)cc1[N+](=O)[O-]
InChIKey: PDFCOENQIDHZPZ-NVNXTCNLSA-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 272.26, ALogP 2, HBA 4, HBD 2, PSA 100.39, QED 0.51
Compound (SMILES): CN1CCN(/N=C/c2nc(-c3ccc(Cl)cc3)n3ccccc23)CC1
InChIKey: STJJLPVVUXNLCX-KGENOOAVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.86, ALogP 3.24, HBA 5, HBD 0, PSA 36.14, QED 0.68
Compound (SMILES): C/C(CC(=O)NC(C)c1ccccc1)=N\NC(N)=S
InChIKey: ZSAVEYWBTHYVLH-CXUHLZMHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.38, ALogP 1.46, HBA 3, HBD 3, PSA 79.51, QED 0.43
Compound (SMILES): CC(/C=C/c1cccc([N+](=O)[O-])c1)=N\NC(=O)c1ccncc1
InChIKey: RISAQECNGMWJQP-YADWXFRQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.31, ALogP 2.81, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): Cn1cc(/C(Cc2ccccc2)=N\O)c2ccccc21
InChIKey: NBBRBCNWJLUMIY-VLGSPTGOSA-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 264.33, ALogP 3.6, HBA 3, HBD 1, PSA 37.52, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIKey: PYQWSUQYZGASHS-VCHYOVAHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.31, ALogP 2.3, HBA 6, HBD 1, PSA 78.38, QED 0.69
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2cccs2)cc1
InChIKey: KHKPJSCYXOJUCY-OQLLNIDSSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.41, ALogP 3.49, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): O=C(N/N=C/C1CC2CCC1C2)c1ccc(Br)o1
InChIKey: PUEFWQHWNZYJCA-VIZOYTHASA-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 311.18, ALogP 3.19, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): O=C(N/N=C/C1CC2C=CC1C2)c1ccccc1O
InChIKey: HADKJZRNEAFHSM-CXUHLZMHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.31, ALogP 2.32, HBA 3, HBD 2, PSA 61.69, QED 0.5
Compound (SMILES): COC(=O)/C(=N/Nc1ccccc1C)Sc1nnc(C(O)c2ccccc2)n1-c1ccccc1
InChIKey: LSXWDJOKRJMETP-NFFVHWSESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.56, ALogP 4.35, HBA 9, HBD 2, PSA 101.63, QED 0.14
Compound (SMILES): Oc1ccccc1/N=C/c1c[nH]nc1O
InChIKey: HHLTTWFOKRIVEK-VZUCSPMQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 203.2, ALogP 1.57, HBA 4, HBD 3, PSA 81.5, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c(S)c1/C=N/CCC/N=C/c1c(C)nn(-c2ccccc2)c1S
InChIKey: AFSMTLISLHXATG-CTVDDJEBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 474.66, ALogP 5.18, HBA 8, HBD 2, PSA 60.36, QED 0.21
Compound (SMILES): O=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccccc1Cl
InChIKey: PVTUMZHWOKQGQX-YDZHTSKRSA-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 406.9, ALogP 5.02, HBA 5, HBD 1, PSA 59.28, QED 0.37
Compound (SMILES): CN(C)/C=N/c1ccccc1C1C=NNC1=O
InChIKey: BTKUDIQHBQWYFJ-MDWZMJQESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 230.27, ALogP 1.11, HBA 3, HBD 1, PSA 57.06, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC(=O)CC2C(=O)NN=C2C)c1OC
InChIKey: IEKSNWLPWSVWBT-LZYBPNLTSA-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 318.33, ALogP 0.67, HBA 6, HBD 2, PSA 101.38, QED 0.59