lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(Cl)c1CO/N=C/c1c(-c2ccccc2)nc2n1CCS2
InChIKey: CWJORMLVBATDTA-SSDVNMTOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.32, ALogP 5.51, HBA 5, HBD 0, PSA 39.41, QED 0.42
Compound (SMILES): Cc1cc2ncn(/N=C/c3ccc(-c4ccccc4)o3)c2cc1C
InChIKey: MCVVPKRSPBWEBC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.38, ALogP 4.8, HBA 4, HBD 0, PSA 43.32, QED 0.51
Compound (SMILES): COc1ccccc1OCCn1cc(/C=N/NC(N)=S)c2ccccc21
InChIKey: OLMKWJQFUHZPDW-CIAFOILYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.46, ALogP 2.9, HBA 5, HBD 2, PSA 73.8, QED 0.38
Compound (SMILES): Cc1csc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1
InChIKey: ZMWCJPPJLMNUGJ-WUXMJOGZSA-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 262.29, ALogP 2.81, HBA 6, HBD 1, PSA 80.42, QED 0.52
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccccc1
InChIKey: TZLIZRNPRQZEQW-YRNVUSSQSA-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 218.29, ALogP 1.76, HBA 5, HBD 1, PSA 43.07, QED 0.62
Compound (SMILES): CC1=C/C(=N\NC2=NC(=O)C(CC(=O)Nc3ccccc3)S2)CC(C)(C)C1
InChIKey: GWPPJMWKLYZPKC-HZHRSRAPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.51, ALogP 3.73, HBA 5, HBD 2, PSA 82.92, QED 0.78
Compound (SMILES): CCCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: HMLYNSHDDHJYNW-SZXQPVLSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.48, ALogP 2.76, HBA 8, HBD 0, PSA 107.92, QED 0.33
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccc(F)cc1
InChIKey: JIVJNOHXXSKWSA-CVKSISIWSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 483.52, ALogP 2.94, HBA 6, HBD 1, PSA 97.3, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/Nc3nn[nH]n3)o2)c1
InChIKey: UPZHAFAEPFBISJ-VGOFMYFVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.26, ALogP 1.6, HBA 7, HBD 3, PSA 129.29, QED 0.48
Compound (SMILES): CCOc1ccc(/C=N/NC(N)=S)cc1
InChIKey: DMNXZOIAXPUZKV-KPKJPENVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 223.3, ALogP 1.25, HBA 3, HBD 2, PSA 59.64, QED 0.46
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1ccc(Cl)cc1
InChIKey: HXFBDUNKAVHCRG-OVCLIPMQSA-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 304.76, ALogP 3.36, HBA 6, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): Cc1ccsc1/C=N/N=C/c1sccc1C
InChIKey: AQSGGOLDOQGOAO-FNCQTZNRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.38, ALogP 3.88, HBA 4, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): COc1ccccc1/C=C\C=N\n1c(S)nnc1C1CCCCC1
InChIKey: LZIPXNVTYQCQDR-BPLVKSTGSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.47, ALogP 4.17, HBA 6, HBD 1, PSA 52.3, QED 0.66
Compound (SMILES): Cc1cc(C)n(CCC(=O)N/N=C/c2ccccc2O)n1
InChIKey: FIOPZCORJSNENW-MHWRWJLKSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.33, ALogP 1.75, HBA 5, HBD 2, PSA 79.51, QED 0.65
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cnccn2)c1O
InChIKey: ZRUBMUPYAHQRPT-FRKPEAEDSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.26, ALogP 0.95, HBA 6, HBD 2, PSA 96.7, QED 0.64
Compound (SMILES): C=CCOc1ccccc1/C=N/NC(=O)Cc1ccc(C)cc1
InChIKey: RCNULWQFMOXYAC-XSFVSMFZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.38, ALogP 3.25, HBA 3, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c2ccccc2n1
InChIKey: ORRQENJAAWAKLX-AWQFTUOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.23, ALogP 3.68, HBA 6, HBD 2, PSA 117.72, QED 0.37
Compound (SMILES): O=c1oc2ccccc2nc1/C=C(O)/C=C/c1ccc(F)cc1
InChIKey: IIPJPUJXHJMBLM-KSMSJBKCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.3, ALogP 3.94, HBA 4, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccc(N3CCOCC3)cc2)n1
InChIKey: UREMOXSJSBJSJF-LDADJPATSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 311.39, ALogP 2.38, HBA 6, HBD 1, PSA 62.64, QED 0.69
Compound (SMILES): Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)c2nonc2N)o1
InChIKey: JAVCTDZUTOKGRG-CNHKJKLMSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.33, ALogP 2.2, HBA 9, HBD 2, PSA 162.68, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: YZJIWNOEFKHQBI-WOJGMQOQSA-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 313.38, ALogP 2.79, HBA 3, HBD 2, PSA 74.32, QED 0.57
Compound (SMILES): Cc1cccc(N/N=C(/C=O)C(=O)c2cccs2)c1
InChIKey: UBIDKRJKRGCJGW-VBKFSLOCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.33, ALogP 2.91, HBA 5, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): Nc1nonc1C(=O)NCC/N=C/c1cc(Cc2ccccc2)cc(Br)c1O
InChIKey: FNTXZPIFHIHNPC-SSDVNMTOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.29, ALogP 2.56, HBA 7, HBD 3, PSA 126.63, QED 0.38
Compound (SMILES): CC(C)NC(=S)N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: VQPFTIAVJDKNIS-LFIBNONCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.44, ALogP 1.73, HBA 4, HBD 2, PSA 48.89, QED 0.5
Compound (SMILES): Oc1oc(-c2ccccc2)nc1/C=N/c1nccs1
InChIKey: UGUIPEONHVWAJQ-OVCLIPMQSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 271.3, ALogP 3.25, HBA 6, HBD 1, PSA 71.51, QED 0.74
Compound (SMILES): CN(C)c1ccc(/C(=N\O)C(F)(F)F)cc1
InChIKey: MGYZWTOQCDBJDD-NTEUORMPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 232.21, ALogP 2.49, HBA 3, HBD 1, PSA 35.83, QED 0.48
Compound (SMILES): CCc1c(O)c(/C(C)=N\O)c(=O)n(-c2ccccc2)c1-c1ccccc1
InChIKey: FCAXIMLOEHPSKC-HMAPJEAMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.4, ALogP 3.97, HBA 5, HBD 2, PSA 74.82, QED 0.43
Compound (SMILES): CCOc1cc(/C=N/NC(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)ccc1O
InChIKey: QIBIMKBKMKUCRX-LIMNOBDPSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 431.8, ALogP 3.54, HBA 6, HBD 3, PSA 99.08, QED 0.48
Compound (SMILES): Oc1[nH]c2ccccc2c1/C=N/c1nccs1
InChIKey: BSKQAAYIGGYUAZ-VGOFMYFVSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.29, ALogP 3.08, HBA 4, HBD 2, PSA 61.27, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)c(O)c1
InChIKey: JWCCDHPEWDZONC-LFVJCYFKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.95, ALogP 4.04, HBA 5, HBD 1, PSA 42.31, QED 0.71
Compound (SMILES): COc1ccc(OC)c(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCC3=CCCCC3)C2=O)c1
InChIKey: MVPKXYGNXZGEIT-OHYPFYFLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 511.62, ALogP 5.69, HBA 6, HBD 1, PSA 80.23, QED 0.44
Compound (SMILES): CNC(=S)N/N=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12
InChIKey: RWGCAWBFUPGYEE-LPYMAVHISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.49, ALogP 3.16, HBA 5, HBD 2, PSA 59.81, QED 0.37
Compound (SMILES): COc1ccc(NC(C)C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: ULMMXYBIBWLCFT-CXUHLZMHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.38, ALogP 2.62, HBA 7, HBD 2, PSA 105.86, QED 0.45
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)cc1
InChIKey: KZKKWYQBWMMMGH-OPEKNORGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.43, ALogP 3.12, HBA 6, HBD 0, PSA 89.18, QED 0.33
Compound (SMILES): Cn1c(/C=N/n2cnnc2)nc2ccccc21
InChIKey: IOFQNWOEQOCMTP-MKMNVTDBSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 226.24, ALogP 1.05, HBA 6, HBD 0, PSA 60.89, QED 0.61
Compound (SMILES): NC(=S)N/N=C/c1ccc2c(c1)OCCO2
InChIKey: RSYHOHHBSJILHY-WUXMJOGZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 237.28, ALogP 0.62, HBA 4, HBD 2, PSA 68.87, QED 0.45
Compound (SMILES): Cc1ccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(O)cc32)cc1
InChIKey: RBSSRAAZZZALGM-LTGZKZEYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 355.46, ALogP 3.95, HBA 4, HBD 3, PSA 65.88, QED 0.56
Compound (SMILES): Cc1nnc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)nc1O
InChIKey: OQCVGSPOJORKJW-LFYBBSHMSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71514 nM (pChEMBL 4.145999908447266)
Descriptors: MW 290.24, ALogP 0.95, HBA 9, HBD 3, PSA 146.66, QED 0.43
Compound (SMILES): O=C(CSc1ccccn1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: DKDKDNMWXYJOBI-CXUHLZMHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.34, ALogP 2.23, HBA 6, HBD 1, PSA 97.49, QED 0.38
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: YSQBECIITZPTLI-CHBUXZQWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.38, ALogP 1.88, HBA 6, HBD 2, PSA 122.93, QED 0.31
Compound (SMILES): COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: BMAXDEGKBWHOMQ-VCHYOVAHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.41, ALogP 1.81, HBA 7, HBD 2, PSA 112.24, QED 0.57
Compound (SMILES): COc1cccc(/C=N/N2CCN(c3ccccc3OC)CC2)c1
InChIKey: HGXOGRBXPZNIIT-HMMYKYKNSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.41, ALogP 2.86, HBA 5, HBD 0, PSA 37.3, QED 0.79
Compound (SMILES): COc1cc(C2C3=C(N=C(C)/C2=C(/O)OCCC#N)c2ccccc2S3(=O)=O)cc(OC)c1OC
InChIKey: HBMQLVYSMHIFFR-LKUDQCMESA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.54, ALogP 4.13, HBA 9, HBD 1, PSA 127.44, QED 0.45
Compound (SMILES): C/C(=N\NC(=O)C1(C)CC1(Br)Br)c1cccc(NC(=O)c2ccc(C)o2)c1
InChIKey: LNSRFQCZXYUGCI-FSJBWODESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.19, ALogP 4.58, HBA 4, HBD 2, PSA 83.7, QED 0.36
Compound (SMILES): N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(N)=S
InChIKey: CBDUSBXALDFHAY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.43, ALogP 0.29, HBA 7, HBD 2, PSA 120.81, QED 0.44
Compound (SMILES): CCc1[nH]nc2c1/C(=N\O)CC(c1ccccc1)C2
InChIKey: ISILGQRKZHKECV-JXAWBTAJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 2.88, HBA 3, HBD 2, PSA 61.27, QED 0.64
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: AKTDZBWEHCENQD-UDWIEESQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 419.92, ALogP 3.97, HBA 5, HBD 2, PSA 87.63, QED 0.47
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2O)[nH]n1
InChIKey: IEQGEYFHAFCERY-RQZCQDPDSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.34, ALogP 1.68, HBA 6, HBD 3, PSA 108.19, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccccc2O)cc1
InChIKey: XJVKBLIQFJUWHM-LICLKQGHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.4, ALogP 1.13, HBA 5, HBD 3, PSA 107.86, QED 0.54
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1-c1cccnc1
InChIKey: XNQJGKWANIEKOV-OVCLIPMQSA-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 301.4, ALogP 2.88, HBA 7, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): O=C(O)CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: JCSHJOVLJPJVLY-LCYFTJDESA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.22, ALogP 1.31, HBA 6, HBD 3, PSA 142.13, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(/C=[N+](\[O-])CCO)o1
InChIKey: QSWZUVFMUIEHAG-YVMONPNESA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  43400 nM (pChEMBL 4.36299991607666)
Descriptors: MW 200.15, ALogP 0.11, HBA 5, HBD 1, PSA 102.58, QED 0.24
Compound (SMILES): CN(/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: FBNFLHMGTZRYOE-UKTHLTGXSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12913.24 nM (pChEMBL 4.888999938964844)
Descriptors: MW 245.24, ALogP 2.66, HBA 5, HBD 0, PSA 71.88, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccn3C)c(=O)n2C1c1cccc(OC)c1OC
InChIKey: UEJAYSAZTBXPSA-AQTBWJFISA-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 467.55, ALogP 2.15, HBA 9, HBD 0, PSA 84.05, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cccs1)c1c[nH]c2ccccc12
InChIKey: BRYDGNJSVIMVRM-LZYBPNLTSA-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 269.33, ALogP 2.99, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): CC/C(=N\Nc1ccnc2cc(Cl)ccc12)c1ccc(O)cc1
InChIKey: WOZNDRYNJWTXRL-LTGZKZEYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 325.8, ALogP 4.82, HBA 4, HBD 2, PSA 57.51, QED 0.53
Compound (SMILES): COc1ccc(N/N=C(/C(C)=O)N2CCCc3ccccc32)cc1
InChIKey: IIAOZJATFGPBRG-VZCXRCSSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.4, ALogP 3.46, HBA 4, HBD 1, PSA 53.93, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: XGEMBWZUWCISAT-QGOAFFKASA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.36, ALogP 4.19, HBA 4, HBD 0, PSA 58.74, QED 0.46
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)o1
InChIKey: JPLXZLVPSVAFLM-KTNAISAUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1531.72 nM (pChEMBL 5.820000171661377)
Descriptors: MW 389.41, ALogP 3.44, HBA 8, HBD 1, PSA 109.18, QED 0.28
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1ccccc1
InChIKey: VJRGICCETPBLJB-FYJGNVAPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 3.25, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): Cc1ccc(C2C(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)=C(c3ccccc3)Oc3ccccc32)cc1
InChIKey: MNXDKWXDLTUETH-FADJLKOXSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 511.63, ALogP 7.13, HBA 5, HBD 0, PSA 48.52, QED 0.24
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cc(-c2ccccc2)[nH]n1
InChIKey: DXSZWTCLAHLHGX-UPINRHINSA-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 361.36, ALogP 3.41, HBA 5, HBD 2, PSA 113.28, QED 0.4
Compound (SMILES): Br.Cc1ccccc1/N=C/C=C1/C=C(c2ccccc2)OC(C)(C)O1
InChIKey: HPCNFESCAXBQDH-OQGGFRJHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 319.4, ALogP 5.41, HBA 3, HBD 0, PSA 30.82, QED 0.71
Compound (SMILES): COc1ccc(-c2oc(/N=C/N3CCCC3)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: GPQMZXKHXCWJDP-WGOQTCKBSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.47, ALogP 5.26, HBA 5, HBD 0, PSA 70.99, QED 0.42
Compound (SMILES): COCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N\c1ccccc1
InChIKey: BFRHBTLZVUBPJK-JTUXUYRKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 467.59, ALogP 4.55, HBA 7, HBD 0, PSA 63.6, QED 0.53
Compound (SMILES): Cc1cccc(-c2nnc(S)n2/N=C/C=C/c2ccco2)c1
InChIKey: SMHCSGLVTMZKIE-JDKJHHCNSA-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 310.38, ALogP 3.68, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: LSMIXSYAXJNILX-DJKKODMXSA-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 354.26, ALogP 4.24, HBA 3, HBD 2, PSA 49.56, QED 0.37
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: CYOHTHYMLPCUEI-SRZZPIQSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.37, ALogP 3.04, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1/N=C/c1ccccc1O
InChIKey: KTWPDEOKBSIPDI-KGENOOAVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.36, ALogP 4.4, HBA 3, HBD 2, PSA 61.69, QED 0.7
Compound (SMILES): O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccco3)c2ncn1CCC1=CCCCC1
InChIKey: DDOIMADFVLGKHN-JFLMPSFJSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.49, ALogP 4.66, HBA 8, HBD 0, PSA 91.1, QED 0.29
Compound (SMILES): COc1ccc2c(c1[N+](=O)[O-])CCC/C2=N/OC(=O)c1ccccc1SC
InChIKey: SLUUYSIBFVQPJA-HKWRFOASSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.43, ALogP 4.22, HBA 7, HBD 0, PSA 91.03, QED 0.33
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-]
InChIKey: OPBUFPQEQSYUAJ-DNTJNYDQSA-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 344.42, ALogP 3.19, HBA 7, HBD 0, PSA 89.45, QED 0.42
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccc(OC)c1OC
InChIKey: LNFYZPORBKQNED-RELWKKBWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.46, ALogP 4.47, HBA 6, HBD 1, PSA 77.35, QED 0.73
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: CBXUTJMCUCDJGD-VXLYETTFSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4951 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.32, ALogP 2.9, HBA 6, HBD 2, PSA 109.77, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/OCc1ccccc1
InChIKey: KEMRHLZCDLUALI-XNTDXEJSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.26, ALogP 3.15, HBA 4, HBD 0, PSA 64.73, QED 0.47
Compound (SMILES): C/C(=N/NC(=O)Cc1cccc2ccccc12)c1cccs1
InChIKey: MXNIYWMSZUJJOD-UYRXBGFRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.41, ALogP 3.98, HBA 3, HBD 1, PSA 41.46, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1O
InChIKey: YTZVAMUCYKFPBM-OMCISZLKSA-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 358.32, ALogP 0.02, HBA 11, HBD 3, PSA 166.57, QED 0.42
Compound (SMILES): C/C(=N\OCc1cccc(Cl)c1Cl)c1ccc(CC#N)s1
InChIKey: CBIBZRVAHFLFBP-VXLYETTFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.25, ALogP 5.06, HBA 4, HBD 0, PSA 45.38, QED 0.56
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)C1C(=O)c2ccccc2C1=O
InChIKey: GQLYDVMZCINUCC-VXLYETTFSA-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 322.32, ALogP 2.19, HBA 5, HBD 2, PSA 95.83, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccccn1
InChIKey: BQDWKRZBBOBZSQ-ZVHZXABRSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 372.45, ALogP 4.51, HBA 5, HBD 1, PSA 67.24, QED 0.42
Compound (SMILES): Clc1cccc(/C=N/Nc2nc(Cl)nc3ccccc23)c1
InChIKey: VXASNVTZUAQKMT-GIJQJNRQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.18, ALogP 4.38, HBA 4, HBD 1, PSA 50.17, QED 0.44
Compound (SMILES): Cc1nnc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)n1N.Cl
InChIKey: KFLQWYGJTCGCGB-XIDBHWPPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.2, ALogP 2.77, HBA 7, HBD 2, PSA 94.26, QED 0.42
Compound (SMILES): O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl
InChIKey: MLQFPSXUTRRBMB-UUYOSTAYSA-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 422.27, ALogP 5.08, HBA 6, HBD 0, PSA 85.04, QED 0.29
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1
InChIKey: UCZVLSGDJLKVBH-XYOKQWHBSA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.25, ALogP 0.39, HBA 8, HBD 1, PSA 128.2, QED 0.48
Compound (SMILES): CC/C(=N\NC(=O)c1c[nH]c2ccccc12)c1cccs1
InChIKey: QXFLQPYCIJYVTD-QGOAFFKASA-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 = 1122018.5 nM (pChEMBL 2.950000047683716)
Descriptors: MW 297.38, ALogP 3.77, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1cccc([N+](=O)[O-])c1O
InChIKey: PKPPLYJNHZTNAX-ZVBGSRNCSA-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 392.4, ALogP 3.62, HBA 8, HBD 1, PSA 110.62, QED 0.32
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIKey: MUHBZXWIFFRFDF-PXNMLYILSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.29, ALogP 2.06, HBA 6, HBD 2, PSA 109.77, QED 0.48
Compound (SMILES): Cc1ccc(O)c(/N=C/c2cccs2)c1
InChIKey: NLJMPZLJRDIZQW-MDWZMJQESA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 217.29, ALogP 3.51, HBA 3, HBD 1, PSA 32.59, QED 0.77
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccncc2)cc1
InChIKey: OSQZACRYQHMTRU-RGVLZGJSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.37, ALogP 1.03, HBA 5, HBD 2, PSA 86.69, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(N/N=C/c3cccnc3)c3ccccc3n2)cc1
InChIKey: CJSCJQGMZQLTQM-OEAKJJBVSA-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 339.4, ALogP 4.45, HBA 5, HBD 1, PSA 63.06, QED 0.44