lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(CC(C)(C)C1CCCCC1)=N\NC(N)=S
InChIKey: GZHYISGBALYJAE-XNTDXEJSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 255.43, ALogP 3.19, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): CN(C)c1ccc(/C=N/c2cnn(C)c2C(N)=O)cc1
InChIKey: RDNYXEFUCZMGTB-LZYBPNLTSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.32, ALogP 1.34, HBA 5, HBD 1, PSA 76.51, QED 0.85
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccs3)n2-c2ccc(C)cc2)cc1
InChIKey: ZUNVNEBEARENQD-ZVHZXABRSA-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 447.59, ALogP 4.86, HBA 7, HBD 1, PSA 72.17, QED 0.25
Compound (SMILES): CN(C)/C=N/c1ncc(C(=O)c2ccccc2)s1
InChIKey: MJMCMPHWPCTTCY-OQLLNIDSSA-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 259.33, ALogP 2.6, HBA 4, HBD 0, PSA 45.56, QED 0.48
Compound (SMILES): COc1cc(OC)c([N+](=O)[O-])cc1/C=N/NC(=O)c1ccncc1
InChIKey: GSBSAZLHADMKOJ-RQZCQDPDSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.3, ALogP 1.77, HBA 7, HBD 1, PSA 115.95, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)O/N=C1/C(=O)N(c2ccccc2)c2ccccc21
InChIKey: BLRVDLWNFSQTTE-CAPFRKAQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.36, ALogP 3.66, HBA 4, HBD 0, PSA 58.97, QED 0.63
Compound (SMILES): COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccco2)cc1
InChIKey: RLSZUXFYPBXFOS-BZZOAKBMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.5, ALogP 4.59, HBA 6, HBD 1, PSA 84.14, QED 0.57
Compound (SMILES): CCn1cc(/C=N/O)c(C)n1
InChIKey: HVJYOIRAMKJIPW-XBXARRHUSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 153.18, ALogP 1.02, HBA 4, HBD 1, PSA 50.41, QED 0.39
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCc3ccccc32)cc1
InChIKey: VQZDPQSOHBPLTM-DHRITJCHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.5, ALogP 2.12, HBA 10, HBD 2, PSA 140.35, QED 0.32
Compound (SMILES): COc1cccc(/C=N/NC(=O)CCn2nnc3ccccc32)c1
InChIKey: YKQMXHZRBRBMMG-LDADJPATSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 323.36, ALogP 1.98, HBA 6, HBD 1, PSA 81.4, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(Br)o2)[nH]n1
InChIKey: MBSMBMFXFUSORL-LFYBBSHMSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 297.11, ALogP 1.84, HBA 4, HBD 2, PSA 83.28, QED 0.67
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2\C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)c(C)c1
InChIKey: SQJSGUXHLPYCJY-XAYXJRQQSA-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 474.54, ALogP 4.68, HBA 5, HBD 2, PSA 112.9, QED 0.56
Compound (SMILES): CN(/N=C\c1ccc(O)c(O)c1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: GKOVHCFOVLXKFL-XYGWBWBKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.45, ALogP 4.69, HBA 6, HBD 2, PSA 81.84, QED 0.29
Compound (SMILES): CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c([N+](=O)[O-])c1
InChIKey: NAZXPGOWNUINLU-WSDLNYQXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.28, ALogP 3.84, HBA 6, HBD 0, PSA 88.28, QED 0.4
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C/C=N/NC(=O)c1cc(Br)ccc1O
InChIKey: BZCDFFOSOGQMJH-QPJQQBGISA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 504.35, ALogP 1.3, HBA 9, HBD 3, PSA 137.61, QED 0.35
Compound (SMILES): O=C(N/N=C/C=C/c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1
InChIKey: QDAVWXWMTBUHTM-HZSRDGRYSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 339.31, ALogP 2.75, HBA 6, HBD 1, PSA 103.06, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)c2ccccc2n1
InChIKey: GINMSOQRMYHPRM-RQZCQDPDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.36, ALogP 3.28, HBA 6, HBD 1, PSA 97.49, QED 0.45
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1
InChIKey: DJZSZXWNCAOMDQ-YDZHTSKRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.81, ALogP 4.7, HBA 5, HBD 2, PSA 87.99, QED 0.27
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1cccs1
InChIKey: JOXNGBVJZJQWAV-CPNJWEJPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.47, ALogP 2.02, HBA 5, HBD 1, PSA 47.94, QED 0.65
Compound (SMILES): Nc1ccc(C(=O)N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: KNXKSAUXNHAGLU-LGJNPRDNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.43, ALogP 4.17, HBA 4, HBD 2, PSA 72.41, QED 0.31
Compound (SMILES): CO/N=C(/COc1ccc(F)cc1)c1ccc(OC)cc1
InChIKey: PXPSNURBDQLZMH-VLGSPTGOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.31, ALogP 3.26, HBA 4, HBD 0, PSA 40.05, QED 0.61
Compound (SMILES): Oc1ccccc1/N=C/c1ccc[nH]1
InChIKey: YJSKEQJZATYELD-MDWZMJQESA-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 186.21, ALogP 2.47, HBA 2, HBD 2, PSA 48.38, QED 0.7
Compound (SMILES): Oc1oc(-c2ccccc2)nc1/C=N/Cc1ccccc1
InChIKey: NSSRDMPOTKKYOY-LDADJPATSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.31, ALogP 3.67, HBA 4, HBD 1, PSA 58.62, QED 0.74
Compound (SMILES): CN(C)/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIKey: FFXBEWGMIYXZCO-VZUCSPMQSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.65, ALogP 1.85, HBA 5, HBD 1, PSA 78.97, QED 0.5
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccncc2)no[n+]1[O-]
InChIKey: SDQUNAFSIDLUPB-WUXMJOGZSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 247.21, ALogP -0.22, HBA 6, HBD 1, PSA 107.32, QED 0.46
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2cc(Br)cc(Br)c2O)c1
InChIKey: KXEFYLLVDPYZBT-REZTVBANSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.05, ALogP 4.06, HBA 4, HBD 3, PSA 81.92, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)C1CC1)c1ccccc1Br
InChIKey: DUYQPNSZEFFHKE-RIYZIHGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.15, ALogP 2.7, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(Cl)cc1Cl
InChIKey: HQSPAFFJTSFACZ-DJKKODMXSA-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 399.3, ALogP 2.98, HBA 6, HBD 1, PSA 66.82, QED 0.62
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCCC3)c2)c(C)c1
InChIKey: JXPUPBMNFQANRW-AJBULDERSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 556.69, ALogP 4.96, HBA 7, HBD 2, PSA 108.69, QED 0.24
Compound (SMILES): COc1ccc(C(=O)O/N=C2\C(=O)N(C)c3ccccc32)cc1
InChIKey: XJRUNEHKLCXGFD-SDXDJHTJSA-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 = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.31, ALogP 2.23, HBA 5, HBD 0, PSA 68.2, QED 0.64
Compound (SMILES): Cc1ccc(-n2nc3c(n2)/C(=N/O)CC/C3=N\O)cc1
InChIKey: INGYIBGIPWINEO-OTYYAQKOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.28, ALogP 1.73, HBA 7, HBD 2, PSA 95.89, QED 0.61
Compound (SMILES): Fc1ccccc1/C=N/n1c(S)nnc1-c1cccnc1
InChIKey: UIQZEIHZCVHOLM-RQZCQDPDSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.33, ALogP 2.65, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): CNC(=O)C1CC(=O)N=C(N/N=C(\C)c2cccs2)S1
InChIKey: CJDMJDXOYZCSEE-VIZOYTHASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 310.4, ALogP 1.2, HBA 6, HBD 2, PSA 82.92, QED 0.65
Compound (SMILES): COCC/N=C1\Sc2nc3cc4c(cc3cc2CN1CC1CCCO1)OCO4.Cl
InChIKey: XVWPAQSRXQQDSI-CFRCJOIHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.49, ALogP 3.05, HBA 7, HBD 0, PSA 65.41, QED 0.71
Compound (SMILES): CS/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIKey: RIAJWEVFEKTNJU-FOCLMDBBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.42, ALogP 3.49, HBA 3, HBD 0, PSA 46.5, QED 0.64
Compound (SMILES): Cn1cccc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl
InChIKey: CNLDMALHCJNTIR-CAOOACKPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.25, ALogP 3.76, HBA 6, HBD 1, PSA 48, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)COc2ccccc2)c1
InChIKey: QYUJBKUWFFBTCY-AFUMVMLFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.9, ALogP 3.55, HBA 6, HBD 2, PSA 97.61, QED 0.43
Compound (SMILES): Cc1cc(C)n(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)n1
InChIKey: BNTRVQVADDUYIL-VIZOYTHASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.31, ALogP 1.26, HBA 7, HBD 2, PSA 122.65, QED 0.49
Compound (SMILES): O=C(/N=C1\SCC(=O)N1c1ccccc1Cl)c1ccccc1
InChIKey: OTHWTCCOPJDHAU-VLGSPTGOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.8, ALogP 3.62, HBA 3, HBD 0, PSA 49.74, QED 0.84
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N/N=C/c2ccccn2)c1
InChIKey: DYULVNZNKMOIEA-VCHYOVAHSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 283.33, ALogP 2.23, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): CCSC(C)CC1C/C(=N/O)c2c(CC)noc2C1
InChIKey: KQTKQKSKKRBLDB-QINSGFPZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.41, ALogP 3.51, HBA 5, HBD 1, PSA 58.62, QED 0.66
Compound (SMILES): Cc1ncc(CO)c(/C=N/Nc2ccc(C(F)(F)F)cn2)c1O
InChIKey: QXPIWPPRIKEQDC-CGOBSMCZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 28689 nM (pChEMBL 4.539999961853027)
Descriptors: MW 326.28, ALogP 2.45, HBA 6, HBD 3, PSA 90.63, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(O)c1
InChIKey: SSEZRFYDGVTHOK-BUVRLJJBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.44, ALogP 3.41, HBA 7, HBD 2, PSA 101.63, QED 0.37
Compound (SMILES): Cc1ccc(-n2c(=O)/c(=C/c3ccncc3)s/c2=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1
InChIKey: XWNAWOZROCDOIL-URVVQECASA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.56, ALogP 3.78, HBA 6, HBD 1, PSA 91.54, QED 0.4
Compound (SMILES): COc1cc(/C=N/Nc2nncc3ccccc23)cc(OC)c1OC
InChIKey: ILDMLMZWSAVSES-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.37, ALogP 3.1, HBA 7, HBD 1, PSA 77.86, QED 0.55
Compound (SMILES): CC1CCCN(C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)C1
InChIKey: UWUUJDPSCIJHMU-SSZFMOIBSA-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 296.37, ALogP 3.09, HBA 4, HBD 2, PSA 75.94, QED 0.67
Compound (SMILES): Cc1no[n+]([O-])c1COc1cccc(/C=N/Nc2nncn2N)c1
InChIKey: VIWWALJGIWUWAQ-GIDUJCDVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.31, ALogP -0.05, HBA 10, HBD 2, PSA 143.32, QED 0.28
Compound (SMILES): CN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)N=C3Nc3ccccc3)n(C)c2=O)C(C)(C)c2ccccc21
InChIKey: NXFPIPUJFMOXNJ-YBUXZEIISA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 521.65, ALogP 3.61, HBA 7, HBD 1, PSA 69.94, QED 0.44
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)c1cc2c(ccc3ccccc32)o1
InChIKey: BYOYASAICAHUNR-SKRBABGKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.38, ALogP 5.02, HBA 3, HBD 1, PSA 54.6, QED 0.42
Compound (SMILES): CNCCCNC(=O)c1ccc(/C=N/O)nc1
InChIKey: KUAWQHAMHBTUEO-OVCLIPMQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 236.28, ALogP 0.23, HBA 5, HBD 3, PSA 86.61, QED 0.29
Compound (SMILES): CCn1cc(/C=c2/sc3n(c2=O)C2c4ccccc4OC(C)(N=3)C2C(=O)OC)c(C)n1
InChIKey: XKWVEXZLFVLRPN-MHWRWJLKSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.51, ALogP 1.38, HBA 9, HBD 0, PSA 87.71, QED 0.58
Compound (SMILES): O=C(CSc1ncccn1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: FQHDBVWHUOTNPS-LZYBPNLTSA-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 317.33, ALogP 1.63, HBA 7, HBD 1, PSA 110.38, QED 0.28
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccc3c(c2)OCCO3)c(=O)n1CC(=O)NCC1CCCO1
InChIKey: JHYGWJMNVVJCSF-AEBOSEQSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.54, ALogP 0.15, HBA 9, HBD 1, PSA 105.09, QED 0.57
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)n1-c1ccccc1
InChIKey: PAOMXTMEGYGJOW-SRZZPIQSSA-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 using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.39, ALogP 2.97, HBA 6, HBD 4, PSA 107.08, QED 0.32
Compound (SMILES): CCOc1cccc(C(=O)N/N=C/c2ccoc2)c1
InChIKey: IMYALGGOXGNNPH-OQLLNIDSSA-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 258.28, ALogP 2.44, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: MMXTUNDWFSQOHA-RMORIDSASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.32, ALogP 3.07, HBA 5, HBD 2, PSA 89.02, QED 0.62
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccccn2)cc1OC
InChIKey: GTMGOATVZUJYOY-MFKUBSTISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.45, ALogP 4.4, HBA 7, HBD 1, PSA 73.56, QED 0.37
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccoc2)cccc1[N+](=O)[O-]
InChIKey: BSCNNOUADNCDAD-VGOFMYFVSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 273.25, ALogP 2.26, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1ccc(Br)cc1
InChIKey: AFMRDUMBDFHQQE-ZMOGYAJESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 454.28, ALogP 3.84, HBA 6, HBD 1, PSA 89.88, QED 0.26
Compound (SMILES): N#CCCN/N=C(\Cc1nc2ccccc2[nH]1)c1ccccc1
InChIKey: SDDMTICLYXAULE-HAVVHWLPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.37, ALogP 3.01, HBA 4, HBD 2, PSA 76.86, QED 0.42
Compound (SMILES): C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1O
InChIKey: SJJCMGFIZVZQGM-DEDYPNTBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.37, ALogP 1.86, HBA 4, HBD 3, PSA 90.79, QED 0.56
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccc2c(c1)OCO2
InChIKey: COONVHWCXSWHMK-OVCLIPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.36, ALogP 1.25, HBA 5, HBD 2, PSA 64.11, QED 0.36
Compound (SMILES): C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccoc2C)cc1
InChIKey: OQBDOAZKOJBAOB-FOKLQQMPSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 458.32, ALogP 3.8, HBA 6, HBD 2, PSA 101.52, QED 0.45
Compound (SMILES): Cc1nnc(O)nc1N/N=C/c1ccco1
InChIKey: BHTLMFVNGMMZQD-BJMVGYQFSA-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 219.2, ALogP 0.92, HBA 7, HBD 2, PSA 96.43, QED 0.59
Compound (SMILES): C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: JZGOBJGQFXAMSR-YDZHTSKRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.45, ALogP 5.43, HBA 5, HBD 3, PSA 73.72, QED 0.33
Compound (SMILES): COc1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(C)=O)cc1
InChIKey: VEXNWYFEDRWUDX-UDWIEESQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.35, ALogP 4.03, HBA 6, HBD 0, PSA 73.92, QED 0.52
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1
InChIKey: TUISUHYARYBUMY-BRJLIKDPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 524.65, ALogP 4.69, HBA 9, HBD 2, PSA 113.77, QED 0.17
Compound (SMILES): Cc1ccnn1CC(=O)N/N=C/c1c[nH]nc1-c1ccccc1
InChIKey: YRSRPVSZHJBCTB-RQZCQDPDSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.35, ALogP 1.73, HBA 5, HBD 2, PSA 87.96, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc(C(=O)O)cc1)C1=NNC(c2ccccc2)(c2ccccc2)C1
InChIKey: XEPMCQRIIUFFOA-PCLIKHOPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.45, ALogP 3.13, HBA 5, HBD 3, PSA 103.15, QED 0.43
Compound (SMILES): Cc1ccsc1/C=N\NC(=O)CC(=O)NCc1ccccc1
InChIKey: JVYFIJNSCNTALF-WQRHYEAKSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.4, ALogP 2.21, HBA 4, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): COCCn1c(C)cc(/C=N/NC(=O)c2cc3ccccc3cc2O)c1C
InChIKey: ONTUBLJKGQAMSM-LPYMAVHISA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  17360 nM (pChEMBL 4.760000228881836)
Descriptors: MW 365.43, ALogP 3.37, HBA 5, HBD 2, PSA 75.85, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC3=NC(=O)C(CC(=O)O)S3)cc2)cc1[N+](=O)[O-]
InChIKey: QZPRWSHXYJBSCG-KEBDBYFISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.49, ALogP 2.07, HBA 10, HBD 2, PSA 177.63, QED 0.24
Compound (SMILES): CN(C)c1ccc(/C=N/CC2(O)CCOC(C)(C)C2)cc1
InChIKey: LOTZNOVGKZSENT-WOJGMQOQSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 290.41, ALogP 2.49, HBA 4, HBD 1, PSA 45.06, QED 0.87
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)NCc2cccnc2)c1OC
InChIKey: WGNPZHUPZGUQQD-RGVLZGJSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.36, ALogP 0.87, HBA 6, HBD 2, PSA 101.91, QED 0.46
Compound (SMILES): Brc1ccc(/C=N\c2ccc3c(c2)OCCOCCOCCO3)s1
InChIKey: WZSVWPMZJOAPRZ-UNOMPAQXSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.31, ALogP 4.07, HBA 6, HBD 0, PSA 49.28, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: ORXCGXHVOYBNNM-PCKQUGLBSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 346.37, ALogP 2.35, HBA 6, HBD 2, PSA 127.69, QED 0.47
Compound (SMILES): CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)c1cccnc1
InChIKey: JDMJAOVJVRIMCI-QOQWSJPFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 2.63, HBA 5, HBD 1, PSA 72.81, QED 0.7
Compound (SMILES): CC1CCCC/C1=N\NC(=S)NCCc1ccccc1
InChIKey: DDFOTAVFXPUTFW-OBGWFSINSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.45, ALogP 3.26, HBA 2, HBD 2, PSA 36.42, QED 0.66
Compound (SMILES): COc1ccc(/C(C)=N/NC(=S)NCc2ccco2)cc1
InChIKey: YAMVRZQHRYYQSF-GZTJUZNOSA-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 303.39, ALogP 2.68, HBA 4, HBD 2, PSA 58.79, QED 0.51
Compound (SMILES): C=CCn1c(COc2ccccc2)nnc1SCC(=O)N/N=C/c1ccc(C)cc1
InChIKey: SPOHEWMWOZGZAN-OEAKJJBVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.53, ALogP 3.59, HBA 7, HBD 1, PSA 81.4, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N\N=C2c3ccccc3-c3ccccc32)c1O
InChIKey: CNEZTGQSLMTCBY-MTJSOVHGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1000000 nM (pChEMBL 3)
Descriptors: MW 343.34, ALogP 4.15, HBA 5, HBD 1, PSA 88.09, QED 0.34
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: OZIRVXNVZPXFHI-RGVLZGJSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.48, ALogP 3.04, HBA 7, HBD 2, PSA 106.09, QED 0.46
Compound (SMILES): Cc1cccc(/C=N/n2c(S)nnc2C2CCCCC2)c1
InChIKey: DAPSMTPLCBHDKU-GZTJUZNOSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.43, ALogP 3.81, HBA 5, HBD 1, PSA 43.07, QED 0.69
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N/N=C/c1cccn1C
InChIKey: DKRSBQYTZPNEQE-LICLKQGHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.35, ALogP 2.17, HBA 4, HBD 1, PSA 55.62, QED 0.68
Compound (SMILES): C(=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1c[nH]c2ccccc12
InChIKey: NJIKLALXAPYTCW-BUVRLJJBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.47, ALogP 3.38, HBA 8, HBD 3, PSA 103.35, QED 0.33
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1
InChIKey: JDCUGUZLLVXNCG-HYARGMPZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.45, ALogP 3.42, HBA 6, HBD 1, PSA 97.07, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1
InChIKey: GNZKYWDVQRKXDL-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.38, ALogP 2.94, HBA 8, HBD 1, PSA 95.44, QED 0.32
Compound (SMILES): CC(/C=N/NC(=O)c1cccnc1)=C\c1ccccc1
InChIKey: IBQCUYPFRQKZNZ-HWVXOFFASA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.32, ALogP 2.9, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)CCCC2
InChIKey: PFTDXMREBMTTRU-OYKKKHCWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 2.56, HBA 5, HBD 2, PSA 89.02, QED 0.6
Compound (SMILES): CC(C)c1ccc(CNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1
InChIKey: DMSLJFDRSFTHFP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.36, ALogP 4.44, HBA 5, HBD 1, PSA 85.38, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc1
InChIKey: MUIGKLCSKMYEHN-PXLXIMEGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 374.49, ALogP 1.27, HBA 5, HBD 2, PSA 83.03, QED 0.34
Compound (SMILES): C/C(CC(=O)Nc1ccc(Br)cc1)=N\NC(=O)c1cccc(O)c1
InChIKey: ZMFNRBBKLGLGEM-RGVLZGJSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.24, ALogP 3.29, HBA 4, HBD 3, PSA 90.79, QED 0.54
Compound (SMILES): CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N1CCOCC1
InChIKey: GITQPEJPEQOJJD-DEDYPNTBSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 345.32, ALogP 2.33, HBA 5, HBD 1, PSA 63.16, QED 0.39
Compound (SMILES): O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1ccccc1
InChIKey: GDPGYKJNVQUCJC-PXLXIMEGSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.47, ALogP 3.02, HBA 5, HBD 2, PSA 96.86, QED 0.44
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)=N\NC(=O)c1cccs1
InChIKey: ANNRWOGZFXICDL-LSFURLLWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.81, ALogP 4.55, HBA 4, HBD 2, PSA 70.56, QED 0.57
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: FSOUXOQPXDHNJH-JFLMPSFJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.45, ALogP 4.41, HBA 6, HBD 1, PSA 89.49, QED 0.33
Compound (SMILES): CC1CCCC(C)N1/N=C/c1cc(Br)c(O)c(Br)c1
InChIKey: FGDWJASBDSWETK-CAOOACKPSA-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 390.12, ALogP 4.51, HBA 3, HBD 1, PSA 35.83, QED 0.75
Compound (SMILES): FC(F)Oc1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIKey: FABNSSDFUAPVCZ-LIMNOBDPSA-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 423.79, ALogP 5.28, HBA 3, HBD 2, PSA 45.65, QED 0.3
Compound (SMILES): O=C(N/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1)c1cccnc1
InChIKey: BRZUTPHYHQFQIW-XDHOZWIPSA-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 335.32, ALogP 2.54, HBA 6, HBD 1, PSA 102.42, QED 0.44