lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O
InChIKey: XDDSBFVVUFTAAY-AVGNSLFASA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 47510 nM (pChEMBL 4.320000171661377)
Descriptors: MW 605.35, ALogP -2.17, HBA 9, HBD 7, PSA 248.88, QED 0.11
Compound (SMILES): COc1ccc(NC(=O)CCl)cn1
InChIKey: LEISKMLCFDOLEJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 200.62, ALogP 1.27, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CC(C)OC(=O)c1cccnc1SCc1cc(=O)n2ccccc2n1
InChIKey: UOTNPZBZBVJXSL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 355.42, ALogP 2.95, HBA 7, HBD 0, PSA 73.56, QED 0.52
Compound (SMILES): Cc1cc(OC(=O)CCCNC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3
InChIKey: AUYNAQBXXDSBJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.46, ALogP 3.8, HBA 6, HBD 1, PSA 94.84, QED 0.35
Compound (SMILES): COC(=O)C(C)Sc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIKey: WFNJSUNWWNMMOQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.36, ALogP 2.58, HBA 7, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): O=C(CCC(c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: PZASWWAOHLRMNJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 517.36, ALogP 6.34, HBA 4, HBD 1, PSA 76.13, QED 0.4
Compound (SMILES): COc1ccccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1
InChIKey: CJAMXLVANOIVJF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.45, ALogP 4.31, HBA 6, HBD 1, PSA 81.7, QED 0.38
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1
InChIKey: WDEZNFJZKYTHTH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.37, ALogP 3.49, HBA 4, HBD 0, PSA 51.91, QED 0.82
Compound (SMILES): O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(F)cc1
InChIKey: PVDIVHYXIYMSED-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): COc1ccccc1/C=C/C(=O)Oc1cccc2cccnc12.Cl
InChIKey: YOXIUSDSUILNHE-CALJPSDSSA-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 305.33, ALogP 3.86, HBA 4, HBD 0, PSA 48.42, QED 0.42
Compound (SMILES): COc1ccc(-c2nc(CN3CCCC(C(=O)NC4CCCC4)C3)c(C)o2)cc1
InChIKey: CMZJOHJQQJRDTH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.52, ALogP 3.93, HBA 5, HBD 1, PSA 67.6, QED 0.8
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)c3C#N)C2=O)cc1
InChIKey: OHRYIVLVDUOWTP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.46, ALogP 3.39, HBA 6, HBD 0, PSA 83.29, QED 0.74
Compound (SMILES): FC(F)(F)c1cccc(Sc2cc(C(F)(F)F)nc(-c3ccccn3)n2)c1
InChIKey: ZJQRRSRTCSZKGI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.34, ALogP 5.73, HBA 4, HBD 0, PSA 38.67, QED 0.42
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)cc1OC
InChIKey: STZQJNATKBWMBH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.49, ALogP 3.2, HBA 6, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1
InChIKey: BVBVGNZIFWIPFZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.4, ALogP 4.2, HBA 6, HBD 1, PSA 102.95, QED 0.42
Compound (SMILES): Cc1ccc2cc(CN(C(=O)c3cccnc3)C(C)C)c(O)nc2c1
InChIKey: XHDQADJSUMQGGX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.41, ALogP 3.69, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): COCCN=C(S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ILRFGNRVUNNMTF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 323.33, ALogP 2.8, HBA 6, HBD 3, PSA 125.47, QED 0.15
Compound (SMILES): O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Br)o1
InChIKey: CCKFIERXSFPBOC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 468.16, ALogP 6.88, HBA 4, HBD 1, PSA 55.13, QED 0.36
Compound (SMILES): COc1ccc(-c2c3c(nc4sc(C(=O)Nc5cc(C)on5)c(N)c24)CCC3)cc1
InChIKey: BEDLVVKLVDDSHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.49, ALogP 4.59, HBA 7, HBD 2, PSA 103.27, QED 0.5
Compound (SMILES): CCC(C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CCl
InChIKey: XVJNUDNRQNJXHM-UHFFFAOYSA-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 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.83, ALogP 3.11, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCc1ccc(-c2csc(NC(=O)COC(=O)CCc3nc4ccccc4s3)n2)cc1
InChIKey: JGYSMCDHGLKUDO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 451.57, ALogP 5.1, HBA 7, HBD 1, PSA 81.18, QED 0.38
Compound (SMILES): CCC(C)NC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: OAMIEEGSXMDVED-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.51, ALogP 3.01, HBA 5, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): Cc1ccccc1OCCNc1cc(N2CC(C)NC(C)C2)ccc1[N+](=O)[O-]
InChIKey: YWLNLOBROCLLKK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.48, ALogP 3.58, HBA 6, HBD 2, PSA 79.67, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(NC(S)=NCc2cccs2)cc1
InChIKey: PMYNSLQJVYZORD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.48, ALogP 4.94, HBA 2, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cc(Cl)ccc2N)c(C)n1Cc1ccco1
InChIKey: QKDPFAYNKLLPFP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.84, ALogP 4.02, HBA 6, HBD 1, PSA 87.46, QED 0.39
Compound (SMILES): Fc1cccc(NC(S)=NCc2ccc(Cl)cc2)c1
InChIKey: XEGSMUZLFQZBGI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.78, ALogP 4.38, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COc1ccc(-c2csc(N(CCc3ccc(OC)c(OC)c3)C(=O)COc3ccccc3)n2)cc1
InChIKey: KUASIVOVTCWMHL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.61, ALogP 5.49, HBA 7, HBD 0, PSA 70.12, QED 0.27
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)c1
InChIKey: CKVJBQJWIBGJNO-OQLLNIDSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.37, ALogP 3.53, HBA 6, HBD 1, PSA 117.82, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(O)c(N=NC(=O)c3ccccc3O)c3ccccc32)c1
InChIKey: JGHMPZXUZLUYKP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.45, ALogP 4.92, HBA 6, HBD 3, PSA 116.28, QED 0.39
Compound (SMILES): COc1cccc(C(=O)NC2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)c1
InChIKey: UMYMJNNMFSFUHV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.57, ALogP 5.31, HBA 4, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): O=C(CSc1nc2ccc[nH]c-2n1)c1cccc([N+](=O)[O-])c1
InChIKey: QYHHMCXXORAEJE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.33, ALogP 2.79, HBA 6, HBD 1, PSA 101.78, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)NCc2ccccc2)cc1
InChIKey: JVPDBCDQCGSTPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.42, ALogP 2.77, HBA 5, HBD 3, PSA 113.18, QED 0.54
Compound (SMILES): Cc1cc(C)c2c(N=NN(C)C)[nH]nc2n1
InChIKey: JMNXSSAHFLUAIV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3959 nM (pChEMBL 5.400000095367432)
Descriptors: MW 218.26, ALogP 2.14, HBA 4, HBD 1, PSA 69.53, QED 0.62
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C/C=C/c3ccco3)C2=O)cc1C
InChIKey: VIIKHZNKGYMZMO-JLJGJNDSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.34, ALogP 2.91, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): Cc1nc(-c2ccccc2Cl)sc1C(=O)/C=C/N(C)C
InChIKey: IKLGZRMGCHJGFL-CMDGGOBGSA-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 306.82, ALogP 4.03, HBA 4, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): Cc1ccc(SCc2cc(O)nc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GMXOVSWRMQJDGU-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 466.42, ALogP 5.82, HBA 6, HBD 2, PSA 75.11, QED 0.34
Compound (SMILES): CCOc1ccc(Nc2nc(N)nc(CCl)n2)cc1
InChIKey: GQUQMAJNMRIGRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 1924 nM (pChEMBL 5.71999979019165)
Descriptors: MW 279.73, ALogP 2.33, HBA 6, HBD 2, PSA 85.95, QED 0.82
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccncc2)Cc2ccco2)C1=O
InChIKey: QSJFZOHJOKWXLW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.48, ALogP 3.72, HBA 5, HBD 0, PSA 75.88, QED 0.58
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3cc4c(cc3cc2CC)OCCO4)s1
InChIKey: HRMILECNKWTXED-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.53, ALogP 3.71, HBA 8, HBD 1, PSA 86.23, QED 0.61
Compound (SMILES): O=C(CSc1ccc(-c2ccc(F)cc2)nn1)N1CCCCC1
InChIKey: VLOIKUPFEPNHGC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.42, ALogP 3.39, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): Cc1ccc2cc3cc(C(=O)NCCC(C)C)oc3nc2c1
InChIKey: JDLHMDKKHVMCBI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.37, ALogP 4.07, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1Cc1ccccc1
InChIKey: WLKLQVQYVROPCI-UHFFFAOYSA-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 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 251.29, ALogP 2.41, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): COc1ccccc1-c1cc(N)n(S(=O)(=O)c2ccc(F)c(C)c2)n1
InChIKey: LWFIBLCVEXHJFH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.4, ALogP 2.83, HBA 6, HBD 1, PSA 87.21, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1
InChIKey: NWTAJLXIUHMZNP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 291.29, ALogP 2.31, HBA 5, HBD 2, PSA 97.41, QED 0.51
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1
InChIKey: ZPMMMGRZQPOWTP-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 476.5, ALogP 4.11, HBA 5, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4ccc(F)cc4)nc4ccncc43)c(C)o2)cc1OC
InChIKey: ZDQDXYMLWSZXFP-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 490.56, ALogP 5.89, HBA 8, HBD 0, PSA 75.2, QED 0.25
Compound (SMILES): COC(=O)C(NC(=O)COc1ccccc1)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIKey: QDNRIWGFNCTNRZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.45, ALogP 3.06, HBA 7, HBD 2, PSA 89.55, QED 0.51
Compound (SMILES): COc1cccc(CN2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)c1
InChIKey: LJKGFJQFKILKOH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.91, ALogP 4.18, HBA 6, HBD 1, PSA 68.45, QED 0.68
Compound (SMILES): COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc2c1=O
InChIKey: SPBBLTXHIYHQOA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 485.37, ALogP 5.61, HBA 7, HBD 0, PSA 108.88, QED 0.16
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CCSc2ccccc2Cl)c1
InChIKey: DBMKJPMWEZPYGN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.88, ALogP 3.11, HBA 4, HBD 2, PSA 89.26, QED 0.76
Compound (SMILES): CCN(Cc1cc(=O)n2cc(Cl)c(C)c(Cl)c2n1)Cc1nc(O)c2ccccc2n1
InChIKey: DDLNGISWVPCOGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.32, ALogP 3.98, HBA 7, HBD 1, PSA 83.62, QED 0.5
Compound (SMILES): Cc1cccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)c1
InChIKey: YWLOVUQANAXWLU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.11, ALogP 6.18, HBA 3, HBD 1, PSA 23.44, QED 0.37
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCCc2ccccc21
InChIKey: OGYOZPOHIIPGGA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.48, ALogP 3.6, HBA 5, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): N#Cc1cc2ccccc2nc1SCc1ccccn1
InChIKey: ZSDAMVTUFIDYFC-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.35, ALogP 3.79, HBA 4, HBD 0, PSA 49.57, QED 0.68
Compound (SMILES): CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c(CN2CCCCC2C)c1O
InChIKey: SPTAAUCMDXSGHU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.52, ALogP 4.87, HBA 6, HBD 1, PSA 72.14, QED 0.63
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)n1CC1CCCO1
InChIKey: YJIKCHRTUNMQKU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.37, ALogP 3.35, HBA 3, HBD 1, PSA 51.46, QED 0.89
Compound (SMILES): c1ccn2cc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: OITYQCBHFKMGEL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 237.26, ALogP 3.34, HBA 3, HBD 0, PSA 22.87, QED 0.65
Compound (SMILES): Cc1cc(C(=O)CSc2nc(O)c3ccccc3n2)c(C)n1C
InChIKey: SNJXLWNCUIIMEK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 327.41, ALogP 3.27, HBA 6, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): CCCc1nc2sc(C(=O)OCC)c(N)c2c2c1COC(C)(C)C2
InChIKey: KDDFXMFYJJDRGC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.47, ALogP 3.86, HBA 6, HBD 1, PSA 74.44, QED 0.85
Compound (SMILES): O=c1ccc2ccc(OCc3nnc(-c4ccccc4Br)o3)cc2o1
InChIKey: XKTDCSNRKCIWRV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.2, ALogP 4.18, HBA 6, HBD 0, PSA 78.36, QED 0.48
Compound (SMILES): CC[n+]1c(C)n(-c2ccccc2)c2ccc(NC(C)=O)cc21.[I-]
InChIKey: RVMGVRLKCDZDRL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.38, ALogP 3.2, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1ccc(-n3nc(C)cc3C)cc1)OCO2
InChIKey: KHYGWAXPYLOLPS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.4, ALogP 3.67, HBA 6, HBD 1, PSA 82.45, QED 0.7
Compound (SMILES): COc1cccc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1OC
InChIKey: UBLKAZBJUCENGO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.43, ALogP 2.06, HBA 7, HBD 1, PSA 119.09, QED 0.86
Compound (SMILES): Cc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)o1
InChIKey: YWLFUDVVYHKELX-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 431.51, ALogP 2.57, HBA 8, HBD 1, PSA 96.11, QED 0.7
Compound (SMILES): COc1cccc(F)c1C(C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: DQAXUFHBWMQUGP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.32, ALogP 0.22, HBA 8, HBD 1, PSA 122.39, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)CNC(=O)c2ccccc2)cc1
InChIKey: LGATWRMXUFOGRE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.36, ALogP 2.16, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N)ccc21.Cl
InChIKey: YLXUIVOFLBGAEX-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 205.26, ALogP 1.43, HBA 4, HBD 1, PSA 52.95, QED 0.75
Compound (SMILES): O=C(C1CCCN(Cc2ccncc2)C1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIKey: LPHIFRCHKCKRDN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  188 nM (pChEMBL 6.72599983215332)
Descriptors: MW 335.45, ALogP 2.88, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): Cc1nn2c(COc3ccc(NC(=O)c4ccccc4Cl)cc3)nnc2c2ccccc12
InChIKey: ZCOQKNVSWQHJRV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.89, ALogP 5.07, HBA 6, HBD 1, PSA 81.41, QED 0.41
Compound (SMILES): O=C1/C(=C/c2ccco2)Cc2ccccc21
InChIKey: SANDXHPIKMRKPC-PKNBQFBNSA-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 210.23, ALogP 3.1, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CC1CCN(c2oc(-c3cccc4ccccc34)nc2C#N)CC1
InChIKey: FHVAFVJETWOOPP-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.39, ALogP 4.6, HBA 4, HBD 0, PSA 53.06, QED 0.69
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: CKIOPKFICBOUGT-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.54, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COC(=O)c1ccc(Oc2nc(C(N)=O)cc(-c3ccccc3)n2)cc1
InChIKey: FNYKMARKEZGPTM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.35, ALogP 2.82, HBA 6, HBD 1, PSA 104.4, QED 0.71
Compound (SMILES): COc1ccccc1CNC(=O)C[S+]([O-])Cc1nc(-c2ccccc2C)oc1C
InChIKey: HMPLZRJDKPRYSS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.51, ALogP 3.53, HBA 5, HBD 1, PSA 87.42, QED 0.57
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)C1
InChIKey: DMTOVZGFTXTIIC-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 390.47, ALogP 2.62, HBA 6, HBD 1, PSA 105.4, QED 0.84
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN3CCC(=O)C(C)C3C)c2c1.Cl
InChIKey: LESUZIFCQNBEAT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.43, ALogP 3.33, HBA 3, HBD 1, PSA 45.33, QED 0.94
Compound (SMILES): Clc1ccc2[nH]c(N3CCCCC3)nc2c1
InChIKey: CVLDPARFNKJSKT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.72, ALogP 3.21, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): COc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIKey: OUTSTXGLOZDZJL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 447.6, ALogP 4.81, HBA 4, HBD 1, PSA 36.97, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1
InChIKey: SJHXRRPFDDTNPC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.53, ALogP 3.93, HBA 8, HBD 1, PSA 86.11, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(/C=C(\C#N)C(N)=O)cc1
InChIKey: GFNPPAJYGGOHQN-FMIVXFBMSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 243.31, ALogP 1.93, HBA 3, HBD 1, PSA 70.12, QED 0.63
Compound (SMILES): COc1ccccc1CCC(=O)Nc1nc2ccccc2[nH]1
InChIKey: FTVLALNOPSWOJU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.34, ALogP 3.14, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): Cc1ccc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cc1
InChIKey: KNYOELDDRUCFLX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.19, HBA 5, HBD 0, PSA 58.98, QED 0.75
Compound (SMILES): O=S(=O)(NCCSCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2
InChIKey: KJJMOJNJEQUMCV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.37, ALogP 3.98, HBA 5, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): COc1ccccc1Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: DQBPPHRWHSJYNI-FOCLMDBBSA-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 340.43, ALogP 5.26, HBA 3, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\C=C\c1ccccc1
InChIKey: COXDMRSXWPMFJU-SBFJKYRKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.33, ALogP 2.91, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): CN(Cc1cccnc1)C(=O)c1cc(COc2ccc3c(c2)CCCC3)on1
InChIKey: MPDNXORLVWKNOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.44, ALogP 3.8, HBA 5, HBD 0, PSA 68.46, QED 0.65
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCCO3)ccc1OCC(C)C
InChIKey: WLVQUTHCMVAMTN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 460.53, ALogP 5.27, HBA 6, HBD 1, PSA 69.26, QED 0.54
Compound (SMILES): CCc1c(C)nc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc1O
InChIKey: NCUAYFVTDAYVMC-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 361.42, ALogP 2.56, HBA 7, HBD 2, PSA 93.57, QED 0.62
Compound (SMILES): c1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)nc1
InChIKey: RCHIKZLXCMNBGJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1
InChIKey: NXZPGFQRSJZSQQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.38, ALogP 3.94, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): C[C@H](NC(N)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: HCEIOBBVDGWTKR-LBPRGKRZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.36, ALogP 2.26, HBA 3, HBD 3, PSA 93.45, QED 0.76
Compound (SMILES): COc1cccc(C(c2nnnn2C(C)(C)C)N2CCN(C3CCCCC3)CC2)c1OC
InChIKey: MAAFEGGFRHXHRR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.61, ALogP 3.49, HBA 8, HBD 0, PSA 68.54, QED 0.68