lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1CCN1CCOCC1
InChIKey: KEXOZWALEOPIGE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.54, ALogP 2.47, HBA 7, HBD 2, PSA 98.3, QED 0.45
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  15241.18 nM (pChEMBL 4.816999912261963)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): COc1ccc2nc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)sc2c1
InChIKey: JNQCFZQNFFVHDL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.47, ALogP 4.74, HBA 7, HBD 1, PSA 86.48, QED 0.49
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCc2ccccc21
InChIKey: PNDJSCUNXBXHJX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 324.17, ALogP 2.14, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: PIMBKNQXYLCURE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.86, ALogP 1.62, HBA 7, HBD 1, PSA 101.49, QED 0.78
Compound (SMILES): O=c1cc(-c2c(F)c(F)c(F)c(F)c2F)oc2c(F)c(F)c(F)c(F)c12
InChIKey: ZFKBSGGDYDUQHX-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 69180 nM (pChEMBL 4.159999847412109)
Descriptors: MW 384.15, ALogP 4.71, HBA 2, HBD 0, PSA 30.21, QED 0.35
Compound (SMILES): Cc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)nc12
InChIKey: LBTRDZPKEWBWFH-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  42100 nM (pChEMBL 4.375999927520752)
Descriptors: MW 458.61, ALogP 4.03, HBA 6, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1
InChIKey: DIHWMXSCKBJTOT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.47, ALogP 3.62, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): O=C(OC1CCOC1=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: AKUDASUHMBZVPZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 9489 nM (pChEMBL 5.019999980926514)
Descriptors: MW 345.4, ALogP 3.5, HBA 7, HBD 0, PSA 65.49, QED 0.68
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccccc(=O)c2O)c(C)c1
InChIKey: ODTXUWRROVEXCV-MDZDMXLPSA-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 = 2051 nM (pChEMBL 5.690000057220459)
Descriptors: MW 280.32, ALogP 3.27, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: PIMBKNQXYLCURE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.86, ALogP 1.62, HBA 7, HBD 1, PSA 101.49, QED 0.78
Compound (SMILES): O=c1cc(-c2c(F)c(F)c(F)c(F)c2F)oc2c(F)c(F)c(F)c(F)c12
InChIKey: ZFKBSGGDYDUQHX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.15, ALogP 4.71, HBA 2, HBD 0, PSA 30.21, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1
InChIKey: DIHWMXSCKBJTOT-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 3.62, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): O=C(OC1CCOC1=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: AKUDASUHMBZVPZ-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69502 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 345.4, ALogP 3.5, HBA 7, HBD 0, PSA 65.49, QED 0.68
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: PIMBKNQXYLCURE-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.86, ALogP 1.62, HBA 7, HBD 1, PSA 101.49, QED 0.78
Compound (SMILES): O=c1cc(-c2c(F)c(F)c(F)c(F)c2F)oc2c(F)c(F)c(F)c(F)c12
InChIKey: ZFKBSGGDYDUQHX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 384.15, ALogP 4.71, HBA 2, HBD 0, PSA 30.21, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1
InChIKey: DIHWMXSCKBJTOT-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 398.47, ALogP 3.62, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: PIMBKNQXYLCURE-UHFFFAOYSA-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 22781 nM (pChEMBL 4.639999866485596)
Descriptors: MW 396.86, ALogP 1.62, HBA 7, HBD 1, PSA 101.49, QED 0.78
Compound (SMILES): O=c1cc(-c2c(F)c(F)c(F)c(F)c2F)oc2c(F)c(F)c(F)c(F)c12
InChIKey: ZFKBSGGDYDUQHX-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 384.15, ALogP 4.71, HBA 2, HBD 0, PSA 30.21, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1
InChIKey: DIHWMXSCKBJTOT-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 398.47, ALogP 3.62, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: PIMBKNQXYLCURE-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.86, ALogP 1.62, HBA 7, HBD 1, PSA 101.49, QED 0.78
Compound (SMILES): O=c1cc(-c2c(F)c(F)c(F)c(F)c2F)oc2c(F)c(F)c(F)c(F)c12
InChIKey: ZFKBSGGDYDUQHX-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.15, ALogP 4.71, HBA 2, HBD 0, PSA 30.21, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1
InChIKey: DIHWMXSCKBJTOT-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 398.47, ALogP 3.62, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: PIMBKNQXYLCURE-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10670 nM (pChEMBL 4.96999979019165)
Descriptors: MW 396.86, ALogP 1.62, HBA 7, HBD 1, PSA 101.49, QED 0.78
Compound (SMILES): O=c1cc(-c2c(F)c(F)c(F)c(F)c2F)oc2c(F)c(F)c(F)c(F)c12
InChIKey: ZFKBSGGDYDUQHX-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 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 384.15, ALogP 4.71, HBA 2, HBD 0, PSA 30.21, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1
InChIKey: DIHWMXSCKBJTOT-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 398.47, ALogP 3.62, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: PIMBKNQXYLCURE-UHFFFAOYSA-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 22781 nM (pChEMBL 4.639999866485596)
Descriptors: MW 396.86, ALogP 1.62, HBA 7, HBD 1, PSA 101.49, QED 0.78
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1
InChIKey: DIHWMXSCKBJTOT-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 3.62, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 2644 nM (pChEMBL 5.579999923706055)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: PIMBKNQXYLCURE-UHFFFAOYSA-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 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.86, ALogP 1.62, HBA 7, HBD 1, PSA 101.49, QED 0.78
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1
InChIKey: DIHWMXSCKBJTOT-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 398.47, ALogP 3.62, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: PIMBKNQXYLCURE-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 10235 nM (pChEMBL 4.989999771118164)
Descriptors: MW 396.86, ALogP 1.62, HBA 7, HBD 1, PSA 101.49, QED 0.78
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1
InChIKey: DIHWMXSCKBJTOT-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 398.47, ALogP 3.62, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-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 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of human purified PMM2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1
InChIKey: DIHWMXSCKBJTOT-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 398.47, ALogP 3.62, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1
InChIKey: DIHWMXSCKBJTOT-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.47, ALogP 3.62, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1
InChIKey: DIHWMXSCKBJTOT-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 398.47, ALogP 3.62, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-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  87440 nM (pChEMBL 4.058000087738037)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91161 nM (pChEMBL 4.039999961853027)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-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 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 465.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 7440.3 nM (pChEMBL 5.130000114440918)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of phosphomannose isomerase (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-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 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of PMM2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-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 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-UHFFFAOYSA-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 = 6777.3 nM (pChEMBL 5.170000076293945)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): COC(=O)c1ccc(-c2ncc(-c3cccc4ccccc34)o2)cc1
InChIKey: IMOHJBZOUCHWQG-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 7112.6 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.36, ALogP 4.95, HBA 4, HBD 0, PSA 52.33, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C2COc3ccccc3O2)csc1NC(=O)c1ccco1
InChIKey: NPZFKJTWPRNAMI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.42, ALogP 4.28, HBA 7, HBD 1, PSA 87, QED 0.64
Compound (SMILES): OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O
InChIKey: DAFYYTQWSAWIGS-DEOSSOPVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.44, ALogP 4.61, HBA 6, HBD 4, PSA 91.18, QED 0.26
Compound (SMILES): CC[N+](C)(C)Cc1ccccc1Br
InChIKey: AAQOQKQBGPPFNS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 243.17, ALogP 3.05, HBA 0, HBD 0, PSA 0, QED 0.72