lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nnc(N/N=C/c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)n1N
InChIKey: RRIABCVKWRTOMY-YBFXNURJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.43, ALogP 2.14, HBA 9, HBD 2, PSA 127.5, QED 0.34
Compound (SMILES): COc1ccc(OC)c(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)c1
InChIKey: GUGBGOIMSXTDFF-OEAKJJBVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.41, ALogP 5, HBA 4, HBD 1, PSA 59.5, QED 0.51
Compound (SMILES): CSC(=S)N/N=C/c1c[nH]c2ccccc12
InChIKey: MQILUGFUDMJLIX-NTUHNPAUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.36, ALogP 2.74, HBA 3, HBD 2, PSA 40.18, QED 0.49
Compound (SMILES): Oc1ccc(/C=N/Nc2cccc3cccnc23)c(O)c1
InChIKey: XHFHISCLVHPFPB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.3, ALogP 3.09, HBA 5, HBD 3, PSA 77.74, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccco1)NCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: GBSXMMBDXQPZFT-SAWMHMBASA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5249 nM (pChEMBL 5.28000020980835)
Descriptors: MW 342.31, ALogP 1.47, HBA 6, HBD 2, PSA 126.84, QED 0.34
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)c1csc(Nc2ccccc2)n1
InChIKey: AAMBFOICAXXPQH-ULJHMMPZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.89, ALogP 4.92, HBA 7, HBD 2, PSA 75.61, QED 0.33
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1
InChIKey: YBKIZAPVQRKDPU-JVWAILMASA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 471.54, ALogP 4.32, HBA 5, HBD 1, PSA 88.07, QED 0.34
Compound (SMILES): Cc1ccc(/C(O)=C/C=N/c2ccccc2C(N)=O)o1
InChIKey: JLJGRGSHBKRMBW-WZLMRBOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.29, ALogP 2.99, HBA 4, HBD 2, PSA 88.82, QED 0.66
Compound (SMILES): CCc1cccc(NC(=S)N/N=C/c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1
InChIKey: RLWUTYVJWZMEJU-BUVRLJJBSA-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 485.64, ALogP 3.08, HBA 6, HBD 2, PSA 87.96, QED 0.32
Compound (SMILES): CC1S/C(=N/N=C/c2ccco2)N(Cc2ccccc2)C1=O
InChIKey: MTQSZXLIZBMEJW-NSDISPIVSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.38, ALogP 3.13, HBA 5, HBD 0, PSA 58.17, QED 0.64
Compound (SMILES): CC1Oc2ccccc2C=C1/C=N/Nc1ccc(C(=O)O)cc1
InChIKey: FNHWGWGRXLGPPZ-YBFXNURJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.34, ALogP 3.65, HBA 4, HBD 2, PSA 70.92, QED 0.67
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: WOALSWYXEIKQDA-VUTHCHCSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.5, ALogP 4.62, HBA 4, HBD 2, PSA 83.45, QED 0.33
Compound (SMILES): CC1CCN(c2ccc(/C=N\Nc3nncn3N)cc2[N+](=O)[O-])CC1
InChIKey: IRJMGSJJRXHZQS-MFOYZWKCSA-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 344.38, ALogP 1.58, HBA 9, HBD 2, PSA 127.5, QED 0.36
Compound (SMILES): CCc1cccc(NC(=S)N/N=C/c2cn(CC)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1
InChIKey: NRVGQEGJOVOVGX-PCLIKHOPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 499.66, ALogP 3.57, HBA 6, HBD 2, PSA 87.96, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(/N=C/C=C\c2ccccc2[N+](=O)[O-])CC1
InChIKey: HYPBSHMDVBZDKD-MMVUNSMLSA-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 366.42, ALogP 3.42, HBA 6, HBD 0, PSA 71.21, QED 0.44
Compound (SMILES): COc1ccc(C(=O)/C=C(\C)Nc2ccc3c(c2)OCO3)cc1
InChIKey: PXGIFHBWESHBNQ-FMIVXFBMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.34, ALogP 3.62, HBA 5, HBD 1, PSA 56.79, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1F)c1ccccn1
InChIKey: HICWLIRXXOHZKD-LICLKQGHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 257.27, ALogP 2.37, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): NNC(=O)/C(=N/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ALDHXMYCWAIJGB-ZHZULCJRSA-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 387.25, ALogP 2.18, HBA 6, HBD 3, PSA 113.65, QED 0.25
Compound (SMILES): COc1ccc(OC)c(C2C3=C(N=c4s/c(=C\c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)c1
InChIKey: CLHCQUDCQDMFRG-MYYYXRDXSA-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 496.59, ALogP 4.04, HBA 7, HBD 1, PSA 73.05, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CN(c3ccccc3Cl)S(C)(=O)=O)o2)cc1
InChIKey: SSYLOFKEEHYAEM-AFUMVMLFSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 503.96, ALogP 3.69, HBA 7, HBD 1, PSA 118.28, QED 0.27
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2cc(O)cc(O)c2)cc1
InChIKey: MIPUOSSEGDRLCV-CXUHLZMHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.36, ALogP 2.58, HBA 5, HBD 3, PSA 81.92, QED 0.46
Compound (SMILES): O=C(/C=C(\O)c1ccccc1)C(=O)Nc1nccs1
InChIKey: UJCZMOJCCCIBEI-NTMALXAHSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 274.3, ALogP 2.25, HBA 5, HBD 2, PSA 79.29, QED 0.51
Compound (SMILES): CN(C)c1ccc(/C=N/n2ncc3ccccc32)cc1
InChIKey: UNZHITZXBPGMBR-GZTJUZNOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.33, ALogP 2.98, HBA 4, HBD 0, PSA 33.42, QED 0.68
Compound (SMILES): CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1/N=C/N(C)C
InChIKey: DOKHPKPKRPPPSC-GIJQJNRQSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.79, ALogP 3.53, HBA 4, HBD 0, PSA 58.45, QED 0.49
Compound (SMILES): CCc1ccc(/C=N/Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: OAOSRUZSHSOQIL-FBCYGCLPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.31, ALogP 2.31, HBA 5, HBD 2, PSA 78.85, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1cccs1
InChIKey: XITDYUNZAGZCPN-SFQUDFHCSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.4, ALogP 2.35, HBA 5, HBD 1, PSA 53.93, QED 0.7
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: HERSWIOECWDNDF-RQZCQDPDSA-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 356.36, ALogP 3.38, HBA 7, HBD 1, PSA 110.63, QED 0.43
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CCC(=O)N/N=C/c1ccc[nH]1
InChIKey: OXSJACWIBFQMPA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.79, ALogP 2.85, HBA 3, HBD 3, PSA 86.35, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)c(O)c1
InChIKey: YBCYSQRWBTYEHT-UFFVCSGVSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  20600 nM (pChEMBL 4.685999870300293)
Descriptors: MW 427.47, ALogP 1.67, HBA 11, HBD 3, PSA 160.58, QED 0.36
Compound (SMILES): CC(/C=N/NC(=O)c1ccccn1)=C\c1ccco1
InChIKey: DICKKFXXKYOMKP-VZNDOJKJSA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 255.28, ALogP 2.49, HBA 4, HBD 1, PSA 67.49, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2cccc(O)c2)cc1
InChIKey: BAOHRPVXMAWUPP-MDZDMXLPSA-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 269.3, ALogP 3.21, HBA 4, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): Cc1ccc(SC/C(O)=C(\C#N)c2nc3ccccc3s2)cc1
InChIKey: NBABCRKWFPRXEP-PEZBUJJGSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.46, ALogP 5.19, HBA 5, HBD 1, PSA 56.91, QED 0.4
Compound (SMILES): COc1ccc(NCC(=O)N/N=C/c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIKey: JHQHGRRRSWDLDT-WYMPLXKRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.89, ALogP 3.46, HBA 6, HBD 2, PSA 80.54, QED 0.44
Compound (SMILES): O=C1C(Cl)=C(NCCCO)C(=O)c2ccccc21
InChIKey: YUENGGOHYPLCFY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.7, ALogP 1.49, HBA 4, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): Cc1cccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIKey: SBYSTNNUEIHPTH-LZYBPNLTSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.27, ALogP 3.38, HBA 5, HBD 0, PSA 73.96, QED 0.49
Compound (SMILES): COc1cccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)c1O
InChIKey: ANFFIQNEFKVPRN-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 450.46, ALogP 3.28, HBA 11, HBD 3, PSA 150.93, QED 0.26
Compound (SMILES): Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)c(O)c1O
InChIKey: QGDHKQMZPUEQRB-DEDYPNTBSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 65270 nM (pChEMBL 4.179999828338623)
Descriptors: MW 384.4, ALogP 2.77, HBA 5, HBD 4, PSA 85.08, QED 0.24
Compound (SMILES): CCOC(=O)/C(=N\Nc1ncnc2ccccc12)c1ccc(C)cc1
InChIKey: NODKTAFDLVLLRV-XLNRJJMWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.38, ALogP 3.32, HBA 6, HBD 1, PSA 76.47, QED 0.44
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(Nc2cccc(C)c2)s1
InChIKey: FVGULVKGMJHAMD-ZOWTWTJOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.45, ALogP 4.06, HBA 8, HBD 3, PSA 105.68, QED 0.32
Compound (SMILES): COc1ccccc1/C=C/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1.Cl
InChIKey: WZUGTWGAZNQIBR-PQSVMORGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.9, ALogP 4.17, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2cccn2C)cc1
InChIKey: BVSXCOIWZOLMEW-MHWRWJLKSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.39, ALogP 2.76, HBA 6, HBD 1, PSA 48, QED 0.6
Compound (SMILES): C/C(=N\OC(=O)NC1CCCCC1)c1sc(-c2ccccc2)nc1C
InChIKey: PRAAACRCFKRFIE-HYARGMPZSA-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 357.48, ALogP 4.9, HBA 5, HBD 1, PSA 63.58, QED 0.48
Compound (SMILES): C/C(=C\C(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2
InChIKey: HHXZJVFGMGHRIH-XYOKQWHBSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.78, ALogP 3.95, HBA 4, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): COCC/N=c1\scc(-c2cc(OC)ccc2OC)n1/N=C/c1c[nH]c2ccccc12
InChIKey: HJTRYLBBSBWKDJ-MQAMMFKVSA-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 436.54, ALogP 4.14, HBA 7, HBD 1, PSA 73.13, QED 0.33
Compound (SMILES): Cn1cc(/C=N/Nc2ccccc2)c2ccccc21
InChIKey: AJYCMJOGIMSUSG-GZTJUZNOSA-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 249.32, ALogP 3.62, HBA 3, HBD 1, PSA 29.32, QED 0.56
Compound (SMILES): Cc1cs/c(=N\N=C\c2ccc(O)cc2)n1Cc1ccco1
InChIKey: RTJXYOVVCJGXCS-RGJFUNKGSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  25490 nM (pChEMBL 4.593999862670898)
Descriptors: MW 313.38, ALogP 3.14, HBA 6, HBD 1, PSA 63.02, QED 0.59
Compound (SMILES): CC(C)/C=N/NC(=O)c1cc(Br)ccc1O
InChIKey: WUCWWGZXLBYBJJ-AWNIVKPZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.14, ALogP 2.53, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): C(=N/Nc1ccccn1)\c1ccc(N2CCOCC2)cc1
InChIKey: LMSMWGSECLCPJM-QGOAFFKASA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.35, ALogP 2.36, HBA 5, HBD 1, PSA 49.75, QED 0.69
Compound (SMILES): CC(=O)OC(/C(O)=C(\C#N)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: DVHVYQLERBXDRF-VKAVYKQESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.35, ALogP 3.66, HBA 5, HBD 2, PSA 99, QED 0.43
Compound (SMILES): O=C(N/N=C(\c1ccccc1)c1cccnc1)c1cccc(F)c1
InChIKey: KMGQGYCYIOHMTK-RELWKKBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (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, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 319.34, ALogP 3.4, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccco4)sc3nc2=O)cc1
InChIKey: KQJRAZHVTXZWNK-ATVHPVEESA-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 395.44, ALogP 2.03, HBA 8, HBD 0, PSA 86.7, QED 0.5
Compound (SMILES): O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1cccnc1
InChIKey: RRQGXKZWPMEIHE-ZVHZXABRSA-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 354.41, ALogP 3.85, HBA 4, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): CC1CCCC(/C=N/c2ccc(O)cc2)=C1O
InChIKey: JAUOQDBSYZYNSH-OQLLNIDSSA-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 231.29, ALogP 3.73, HBA 3, HBD 2, PSA 52.82, QED 0.76
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=O)c1ccoc1C
InChIKey: WKONCBQZAFWOMV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.34, ALogP 2.55, HBA 6, HBD 2, PSA 92.65, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)C1c2ccccc2Oc2ccccc21
InChIKey: MOSKSLWSEYIEBF-WSDLNYQXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.37, ALogP 3.49, HBA 5, HBD 3, PSA 91.15, QED 0.38
Compound (SMILES): C/C(=N\OC(=O)NC(C)C)c1sc(-c2ccc(Cl)cc2)nc1C
InChIKey: MAAFYYHIGLBPFM-RGVLZGJSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.86, ALogP 4.63, HBA 5, HBD 1, PSA 63.58, QED 0.5
Compound (SMILES): CC(C)CC(=O)O/N=C1\C(=O)N(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc21
InChIKey: IOYFMRKLUNOGKT-QOCHGBHMSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.83, ALogP 4.09, HBA 6, HBD 0, PSA 102.11, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: YWYJUYMGMGBZPD-DARPEHSRSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 482.54, ALogP 2.93, HBA 6, HBD 1, PSA 118.97, QED 0.58
Compound (SMILES): COc1cc(/C=N/Nc2ccc3ccccc3c2)ccc1OC(=O)c1ccco1
InChIKey: AUZTVJWXFRNOKA-BUVRLJJBSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 386.41, ALogP 5.11, HBA 6, HBD 1, PSA 73.06, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cn1
InChIKey: DIANRYURWBFZAI-RGVLZGJSSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.34, ALogP 3.01, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(/C=N\Nc2nccs2)ccc1O
InChIKey: YVFBHCHPXSDCKT-SDQBBNPISA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.27, ALogP 2.2, HBA 7, HBD 2, PSA 100.65, QED 0.5
Compound (SMILES): Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(N)=O)cc1
InChIKey: LCADLHMANRRQQG-ZPHPHTNESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.31, ALogP 2.78, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): CCOC(=O)N/N=C/c1ccc(N2CCOCC2)s1
InChIKey: BZLZBEQYXYUOKA-UKTHLTGXSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  52570 nM (pChEMBL 4.2789998054504395)
Descriptors: MW 283.35, ALogP 1.66, HBA 6, HBD 1, PSA 63.16, QED 0.67
Compound (SMILES): Cc1cc(O)nc(N=N/C(=N/Nc2ccccc2C)c2ccccc2)n1
InChIKey: YDMKVEVQVPPGCE-PCIKRKQGSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.39, ALogP 4.36, HBA 6, HBD 2, PSA 95.12, QED 0.32
Compound (SMILES): COc1ccccc1NC(=S)N/N=C/c1cccc(C)c1
InChIKey: SWEOWLIUIMWNKO-GZTJUZNOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.4, ALogP 3.32, HBA 3, HBD 2, PSA 45.65, QED 0.52
Compound (SMILES): Cn1c(SCC(=O)N/N=C/C=C/c2ccco2)nc2ccccc21
InChIKey: IHJRLNBTPLXJDI-SRFURKKRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.41, ALogP 3.07, HBA 6, HBD 1, PSA 72.42, QED 0.43
Compound (SMILES): COc1ccc(C(=O)/N=c2\sc3ccccc3n2C)cc1
InChIKey: MRSIYRACITXUGL-MSUUIHNZSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.37, ALogP 2.99, HBA 4, HBD 0, PSA 43.59, QED 0.73
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)c(C)c1
InChIKey: BBRMKSTVHDPHOJ-SFQUDFHCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.8, ALogP 3, HBA 3, HBD 0, PSA 63.57, QED 0.79
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=N\Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
InChIKey: QGOROCNAPGLUCE-LGUFXXKBSA-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 462.47, ALogP 1.93, HBA 9, HBD 2, PSA 127.03, QED 0.54
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1cccnc1)=C\c1ccccc1
InChIKey: IPIWDNFQVKTCOF-MINACNRQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.41, ALogP 3.57, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/Nc2ncc(Br)cn2)c(O)c1
InChIKey: QXJFPQOMUJKGCR-SYZQJQIISA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 18560 nM (pChEMBL 4.730000019073486)
Descriptors: MW 309.12, ALogP 2.1, HBA 6, HBD 3, PSA 90.63, QED 0.6
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OCc1ccc(Cl)cc1
InChIKey: JYJAYGWGJVISOU-QGMBQPNBSA-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 370.63, ALogP 4.5, HBA 4, HBD 1, PSA 51.05, QED 0.48
Compound (SMILES): CCOc1ccc2nc(/N=C/c3c(C)nn(-c4ccccc4)c3O)sc2c1
InChIKey: LCOYBLLCLBQWSQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.46, ALogP 4.65, HBA 7, HBD 1, PSA 72.53, QED 0.51
Compound (SMILES): CCOC(=O)C(C)/C(C)=N/NC(=O)c1cc2ccccc2cc1O
InChIKey: XAGSVVIPZGGXFY-XDHOZWIPSA-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 328.37, ALogP 2.85, HBA 5, HBD 2, PSA 87.99, QED 0.5
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CCC(C/N=c3\c(N4CCC(C)CC4)c(O)c3=O)CC2)c1
InChIKey: DINLKAPYYGUWEG-HPNDGRJYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 469.58, ALogP 3.23, HBA 7, HBD 2, PSA 100.46, QED 0.65
Compound (SMILES): C/C(=N\C1CCCCC1)C1=C(O)c2ccccc2C1=O
InChIKey: BUHPYKNWOVNUMS-WOJGMQOQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 269.34, ALogP 3.95, HBA 3, HBD 1, PSA 49.66, QED 0.83
Compound (SMILES): CC(C)n1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3ccccc3cc21
InChIKey: WGYLGRKNLKPQND-FCDQGJHFSA-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 372.38, ALogP 3.04, HBA 6, HBD 0, PSA 92.77, QED 0.51
Compound (SMILES): Clc1ccc(/C=N/Nc2ncnc3ccccc23)cc1Cl
InChIKey: QBSKJAJKLCDFAG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.18, ALogP 4.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(/C=N\Nc2nc(-c3ccccc3)cs2)ccc1O
InChIKey: NJULNNGLUDWOBK-MFOYZWKCSA-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 340.36, ALogP 3.87, HBA 7, HBD 2, PSA 100.65, QED 0.42
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/C=C\c1ccco1
InChIKey: UOBUXBNSIUGAKV-DJRRYUBWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 416.55, ALogP 4.33, HBA 8, HBD 1, PSA 80.38, QED 0.32
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: URWMJADWIKJDIQ-OVCLIPMQSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 303.27, ALogP 2.03, HBA 6, HBD 1, PSA 106.97, QED 0.5
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIKey: MRXNDZGLIVZYFX-PGGKNCGUSA-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 437.84, ALogP 3.9, HBA 6, HBD 0, PSA 106.02, QED 0.24
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12
InChIKey: FKCWSYOTISYVAL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.3, ALogP 2.84, HBA 4, HBD 2, PSA 100.39, QED 0.44
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2cc(Br)ccc2O)n(N)c1=O
InChIKey: XDOWPDHXYFHVDB-REZTVBANSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  16559 nM (pChEMBL 4.781000137329102)
Descriptors: MW 381.23, ALogP 1.56, HBA 8, HBD 3, PSA 118.42, QED 0.42
Compound (SMILES): COc1cccc(/C=N/Nc2ccc(C(=O)O)cc2)c1O
InChIKey: XDVHFEHZXISHQZ-CXUHLZMHSA-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 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 286.29, ALogP 2.55, HBA 5, HBD 3, PSA 91.15, QED 0.58
Compound (SMILES): Cc1nc(C/C(=N\Nc2ccccc2)c2ccc(O)cc2O)cs1
InChIKey: LOOFAXUAOXIHJD-HEHNFIMWSA-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 339.42, ALogP 3.92, HBA 6, HBD 3, PSA 77.74, QED 0.49
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3o2)cc(OC)c1O
InChIKey: QAPALEQOVQGNRY-RQZCQDPDSA-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 313.31, ALogP 3, HBA 7, HBD 2, PSA 89.11, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(CC)sc1/N=C/c1c(O)ccc2ccccc12
InChIKey: WCVNBBDGDTULRC-CIAFOILYSA-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 353.44, ALogP 5.1, HBA 5, HBD 1, PSA 58.89, QED 0.51
Compound (SMILES): O=C1C2C(C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)C1C=CC2C12CC2
InChIKey: RFANXZJDXURZHL-FBCYGCLPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.33, ALogP 1.54, HBA 7, HBD 2, PSA 133.34, QED 0.27
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccco1
InChIKey: PBLILUKPLMWFEG-YDZHTSKRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.45, ALogP 3.47, HBA 8, HBD 1, PSA 116.37, QED 0.45
Compound (SMILES): Brc1ccc(N/N=C(/N=Nc2nn[nH]n2)c2ccccc2)cc1
InChIKey: DAXFTEHLGLQKMU-BRAXBSALSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  5998 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 371.2, ALogP 3.52, HBA 6, HBD 2, PSA 103.57, QED 0.32
Compound (SMILES): CCOc1cc(/C=N/Nc2cccc(C(=O)O)c2)ccc1OC(=O)c1ccccc1
InChIKey: MPGVZRQJFBDTLE-BUVRLJJBSA-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 404.42, ALogP 4.45, HBA 6, HBD 2, PSA 97.22, QED 0.25
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CNC(=O)c1cccc(F)c1
InChIKey: ZZYHEWDRAJIITC-AWQFTUOYSA-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 374.33, ALogP 1.62, HBA 6, HBD 2, PSA 122.93, QED 0.43