lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2csc(N/N=C/c3ccco3)n2)c1
InChIKey: IIAKLICZCHBREK-LICLKQGHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.46, ALogP 3.1, HBA 7, HBD 1, PSA 87.8, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1ccccc1O
InChIKey: ZVFFPVBGWQKVSY-HZHRSRAPSA-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 389.46, ALogP 3.25, HBA 6, HBD 2, PSA 82.75, QED 0.52
Compound (SMILES): Cc1c(/C=N\NC(=O)C2COc3ccc(C(C)(C)C)cc3O2)c2ccccc2n1C
InChIKey: JEFPYQCSYRKIMB-MXAYSNPKSA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 405.5, ALogP 4.07, HBA 5, HBD 1, PSA 64.85, QED 0.53
Compound (SMILES): CN(C)/N=C/c1ccc(P(c2ccc(/C=N/N(C)C)o2)c2ccc(/C=N/N(C)C)o2)o1
InChIKey: KGKABYUMPWTEPU-ALOUCKEBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.46, ALogP 1.91, HBA 9, HBD 0, PSA 86.22, QED 0.29
Compound (SMILES): Cc1nnc(N/N=C/c2ccc(-c3ccccc3F)o2)n1N.Cl
InChIKey: QGYFOIUDPQBCJJ-XIDBHWPPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.3, ALogP 2.15, HBA 7, HBD 2, PSA 94.26, QED 0.44
Compound (SMILES): CC(C)c1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1
InChIKey: YKFANCKKNZPYDU-UDWIEESQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.46, ALogP 4.15, HBA 6, HBD 1, PSA 52.3, QED 0.54
Compound (SMILES): COc1ccc(/C=N/Nc2cnnc(O)c2Cl)cc1
InChIKey: SZWSPPNIPLADOG-MKMNVTDBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.7, ALogP 2.29, HBA 6, HBD 2, PSA 79.63, QED 0.66
Compound (SMILES): Clc1ccc(CO/N=C/c2c(-c3ccccc3)nc3n2CCS3)c(Cl)c1
InChIKey: SFSRKURQYUVABX-SSDVNMTOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.32, ALogP 5.51, HBA 5, HBD 0, PSA 39.41, QED 0.42
Compound (SMILES): CC(=O)/N=c1\sc2nc3ccccc3nc2n1N(C(C)=O)C(C)=O
InChIKey: LKEZQXUSGJDRKD-NXVVXOECSA-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 343.37, ALogP 1.12, HBA 7, HBD 0, PSA 97.52, QED 0.66
Compound (SMILES): CN(C)c1cccc(C(=O)N/N=C/c2ccsc2)c1
InChIKey: PWXHFEZRHBGKNO-OQLLNIDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.36, ALogP 2.58, HBA 4, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): COc1cccc(/C=N/c2ccccc2C(=O)Nc2ccccc2)c1O
InChIKey: OOILAKSTWCEDAF-HYARGMPZSA-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.39, ALogP 4.4, HBA 4, HBD 2, PSA 70.92, QED 0.67
Compound (SMILES): COc1cccc(C(=O)NN/C(C)=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIKey: KNTVPOWEBPJFKR-SOFGYWHQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.27, ALogP 3.24, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cnccn1
InChIKey: SHJJUTOOKVCRCT-VXLYETTFSA-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 298.31, ALogP 1.01, HBA 6, HBD 2, PSA 109.23, QED 0.63
Compound (SMILES): O=C(COc1cccc2ccccc12)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1
InChIKey: YRVQXRNDZVZDIO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.55, ALogP 5.72, HBA 7, HBD 1, PSA 76.72, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(O)c(O)c3)cc2)cc1
InChIKey: WZNZICJJWYAHRZ-CVKSISIWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.49, ALogP 4.74, HBA 5, HBD 3, PSA 91.15, QED 0.31
Compound (SMILES): CC(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCOC(C)C
InChIKey: IZHVLPKSVGYUCX-FCDQGJHFSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.45, ALogP 2.09, HBA 7, HBD 0, PSA 101.75, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(CN2CCOCC2)cc1
InChIKey: GDPVMBZQRJPKEM-OVVQPSECSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.5, ALogP 3.5, HBA 6, HBD 1, PSA 80.23, QED 0.26
Compound (SMILES): Cc1cccc(C(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1O
InChIKey: DDGUCBCVEHBVFL-UHFFFAOYSA-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 328.29, ALogP 2.5, HBA 4, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc3ncccc3c2)cc1
InChIKey: IOHLOODRGXFUDM-YBFXNURJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.31, ALogP 3.38, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): C/C(=N\OC(=O)c1ccc(Cl)cc1)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c(C)n1
InChIKey: GQTZRDOQKSLMFS-YPXUMCKCSA-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 457.24, ALogP 5.48, HBA 6, HBD 0, PSA 69.37, QED 0.3
Compound (SMILES): Cc1ccsc1/C=N\Nc1cnnc(O)c1Cl
InChIKey: JCNJPGWVPZKTDO-ACAGNQJTSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 8287 nM (pChEMBL 5.079999923706055)
Descriptors: MW 268.73, ALogP 2.65, HBA 6, HBD 2, PSA 70.4, QED 0.66
Compound (SMILES): Cc1ccc(/C(O)=C/C=N\c2cccc(O)c2)cc1
InChIKey: SJMDCGREXQRGKT-CQRYCMKKSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.64
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(N/N=C3\CN4CCC3CC4)c2)CC1
InChIKey: ASEUFCBJOVYHRS-LVZFUZTISA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 358.45, ALogP 1.84, HBA 7, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: HXXNBXJQFGTMLM-MOHJPFBDSA-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 364.54, ALogP 3.99, HBA 4, HBD 0, PSA 22.08, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)N/N=C/c1c[nH]nc1-c1ccccc1
InChIKey: PBRDIQSLTADXIC-SSDVNMTOSA-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 377.4, ALogP 1.97, HBA 5, HBD 3, PSA 108.47, QED 0.43
Compound (SMILES): O=C(CC(=O)N/N=C\c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1
InChIKey: OWIPZEHQYWAFIB-MOSHPQCFSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  20300 nM (pChEMBL 4.692999839782715)
Descriptors: MW 354.37, ALogP 1.79, HBA 5, HBD 2, PSA 113.7, QED 0.33
Compound (SMILES): Oc1ccccc1/C=N/Nc1nccnc1Cl
InChIKey: RKXBLJFRZIEOIM-VIZOYTHASA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.67, ALogP 2.28, HBA 5, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: LPMTXYXHUWBBOH-VULFUBBASA-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 429.5, ALogP 4.7, HBA 6, HBD 3, PSA 94.81, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)N/N=C2\CCSC2)cc1[N+](=O)[O-]
InChIKey: FPNFKFOZTGWMHA-JLHYYAGUSA-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 279.32, ALogP 2.13, HBA 5, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1)c1ccccc1
InChIKey: SBOBLCAYMSEWPV-PXLXIMEGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.43, ALogP 2.84, HBA 4, HBD 1, PSA 71, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)c1[nH]nc2c1CCC2)c1cccs1
InChIKey: CEFALOFHYKVXTJ-RIYZIHGNSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 274.35, ALogP 2.11, HBA 4, HBD 2, PSA 70.14, QED 0.66
Compound (SMILES): O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C/c1ccc(O)cc1O
InChIKey: AHMIALFFIMLXQD-AFUMVMLFSA-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 403.44, ALogP 2.5, HBA 5, HBD 4, PSA 111.02, QED 0.36
Compound (SMILES): COc1ccc(N/N=C(/C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1
InChIKey: DIQRPUKLLTXJAM-HKOYGPOVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.42, ALogP 2.77, HBA 5, HBD 2, PSA 89.07, QED 0.64
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1OC
InChIKey: OMHDYCUYJSXONL-AFUMVMLFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.88, ALogP 4.37, HBA 5, HBD 2, PSA 89.02, QED 0.42
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nncc2C)cc1
InChIKey: KGLXOHXLIZALSS-CPNJWEJPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.36, ALogP 3.32, HBA 7, HBD 1, PSA 98.24, QED 0.44
Compound (SMILES): CC(C)CNC1=CC(=O)CC(c2ccco2)C1
InChIKey: HQHOUAWSPAQTBF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 233.31, ALogP 2.86, HBA 3, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(/C=N/CCC(=O)O)c(O)c1ccccc12
InChIKey: RUZRZEJIFSSCIA-UFFVCSGVSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.37, ALogP 3.67, HBA 6, HBD 2, PSA 109.33, QED 0.51
Compound (SMILES): O=C(O)c1ccc(/C=N/NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: QSPHYIYVSSQURU-YDZHTSKRSA-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 = 49574 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.45, ALogP 4.43, HBA 5, HBD 2, PSA 91.65, QED 0.38
Compound (SMILES): CC1CN=C(/C=C(\O)c2ccccc2)C(=O)N1
InChIKey: MRYYNKKLMYBBHW-GHXNOFRVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 230.27, ALogP 1.54, HBA 3, HBD 2, PSA 61.69, QED 0.76
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)c1O
InChIKey: IOYWNWMGERDTEQ-CAOOACKPSA-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 356.41, ALogP 2.04, HBA 8, HBD 3, PSA 101.21, QED 0.49
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C(/C=N/OCc3ccc(Cl)cc3)C2=O)cc1
InChIKey: UJLXCCYALPRPQB-MZJWZYIUSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.91, ALogP 4.82, HBA 5, HBD 0, PSA 68.2, QED 0.3
Compound (SMILES): COc1cc(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1O
InChIKey: JDOKOIZTWBNRIZ-UCQKPKSFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.41, ALogP 3.84, HBA 5, HBD 2, PSA 80.15, QED 0.51
Compound (SMILES): CC1=C(C)/C(=N\OC(=O)/C=C/c2ccccc2)C=CC1=O
InChIKey: DPSWUEOTBNLHEG-OIJFLVMVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 3.07, HBA 4, HBD 0, PSA 55.73, QED 0.37
Compound (SMILES): COc1ccc2nc(/C=N/NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)ccc2c1
InChIKey: FAXBZXUXCWXEDI-ZFJBLLOBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.46, ALogP 3.09, HBA 6, HBD 1, PSA 93.12, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccc(OC)cc3OC)c2)cc1
InChIKey: ONRSNWBUCOFLQS-MFKUBSTISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 3.73, HBA 6, HBD 2, PSA 98.25, QED 0.42
Compound (SMILES): O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1
InChIKey: PLUVWHRAFOQZME-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.28, ALogP 1.77, HBA 4, HBD 2, PSA 66.47, QED 0.64
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)ccc1O
InChIKey: VDULJFTWNBLDMB-CAOOACKPSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  7500 nM (pChEMBL 5.125)
Descriptors: MW 356.41, ALogP 2.04, HBA 8, HBD 3, PSA 101.21, QED 0.49
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)Nc1ccccc1
InChIKey: DOAJNHUFWUGQRR-CXUHLZMHSA-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 334.17, ALogP 3.31, HBA 3, HBD 3, PSA 73.72, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1ccccc1O
InChIKey: BMOLLHLIWBSAMF-NTUHNPAUSA-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 230.22, ALogP 1.75, HBA 4, HBD 2, PSA 74.83, QED 0.62
Compound (SMILES): CC/N=c1\scc(C)n1/N=C/c1cc(Br)c(O)c(Br)c1
InChIKey: TWZWSYQVQPXASP-FRIACSJHSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 419.14, ALogP 3.89, HBA 5, HBD 1, PSA 49.88, QED 0.75
Compound (SMILES): COc1cc(/C=N\Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)ccc1O
InChIKey: NOPSQMHJHUYRKN-NHDPSOOVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.47, ALogP 4.24, HBA 7, HBD 3, PSA 95.84, QED 0.43
Compound (SMILES): CCN(CC)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: FWCXWRNANHZFAU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.82, ALogP 2.84, HBA 4, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cccc(Br)c1
InChIKey: DNYLFYAAYWLEFD-HYARGMPZSA-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 395.26, ALogP 5.01, HBA 3, HBD 1, PSA 50.69, QED 0.49
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C=C\c2ccccc2[N+](=O)[O-])nnc1-c1ccccc1
InChIKey: OQMKAEQDDXZIKI-UWOWIQHYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.5, ALogP 3.78, HBA 8, HBD 1, PSA 115.31, QED 0.24
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/C=C/c1ccco1
InChIKey: ZTGMZSZSLXXWJU-COQIBVDLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.8, ALogP 4.03, HBA 6, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)c([N+](=O)[O-])c2)cc1
InChIKey: QEEYQBMBSUDPRC-JVWAILMASA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 2398 nM (pChEMBL 5.619999885559082)
Descriptors: MW 469.45, ALogP 4.74, HBA 7, HBD 1, PSA 120.13, QED 0.14
Compound (SMILES): O=C(Cc1ccc(F)cc1)N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: KHVOXSCJBGBTGI-FOKLQQMPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.79, ALogP 4.13, HBA 4, HBD 2, PSA 91.9, QED 0.48
Compound (SMILES): N/C(=N\N=C\c1ccc2c(c1)OCO2)c1nonc1N
InChIKey: YSAZIPKYNXBRRQ-LNKIKWGQSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.24, ALogP 0.12, HBA 8, HBD 2, PSA 134.14, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N/N=C/c2cccc(Cl)c2)cc1
InChIKey: BUVQLXMRGLGFPO-UDWIEESQSA-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 314.82, ALogP 4.4, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)[nH]n1
InChIKey: WAHNGDKQDBHTJS-LHHJGKSTSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.7, ALogP 1.75, HBA 6, HBD 3, PSA 133.51, QED 0.45
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1CSc1ccccn1
InChIKey: CDLAGOORTMEWCJ-YDZHTSKRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.47, ALogP 3.85, HBA 6, HBD 2, PSA 83.81, QED 0.36
Compound (SMILES): O=C(N/N=C/c1cccs1)c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIKey: YKGJZEKUTYKXSW-CIAFOILYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.86, ALogP 4.42, HBA 4, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): CCOC(=O)N/N=C/C=C/c1ccccc1
InChIKey: GHFWPCYPKJTPCJ-DEKJKZHBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 218.26, ALogP 2.43, HBA 3, HBD 1, PSA 50.69, QED 0.62
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(=O)c1cc(C)nc2ccccc12
InChIKey: AZCVJMCIKSIGAM-KHRJRQINSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.4, ALogP 4.36, HBA 3, HBD 1, PSA 54.35, QED 0.57
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: KRZXKEUVDYZALT-XYGWBWBKSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.94, ALogP 4.6, HBA 4, HBD 2, PSA 87.63, QED 0.43
Compound (SMILES): Cc1ccccc1/C=C1\SC(=S)N(/N=C/c2cc([N+](=O)[O-])ccc2O)C1=O
InChIKey: JIMUPMLIZHOIBL-KPUGQTCVSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 4058 nM (pChEMBL 5.389999866485596)
Descriptors: MW 399.45, ALogP 3.84, HBA 7, HBD 1, PSA 96.04, QED 0.28
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1cc(C)[nH]n1)=C\c1ccco1
InChIKey: OLWVXNRQNKWEPT-IZMJIURFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.37, ALogP 2.8, HBA 7, HBD 2, PSA 84.89, QED 0.57
Compound (SMILES): OC1=C(/C=N/c2ccc(O)cc2)CCCC1
InChIKey: ATQZUNXXRSMXSK-NTEUORMPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 217.27, ALogP 3.48, HBA 3, HBD 2, PSA 52.82, QED 0.74
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(N2CCOCC2)cc1
InChIKey: BFRCHDVPCKEBRT-XIEYBQDHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.53, ALogP 3.74, HBA 5, HBD 1, PSA 63.16, QED 0.58
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc2c(c1)OCO2
InChIKey: DKGZKYSGUBNMMW-NTUHNPAUSA-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 251.31, ALogP 1.23, HBA 4, HBD 2, PSA 54.88, QED 0.47
Compound (SMILES): Cl.O=[N+]([O-])c1ccccc1/C=N/NC1=NCCCCC1
InChIKey: AIOVYCMLEVXAES-GYVLLFFHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.3, ALogP 2.49, HBA 5, HBD 1, PSA 79.89, QED 0.51
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C/c2c[nH]nc2-c2ccc(Cl)c(Cl)c2)c1
InChIKey: DVWXIWJMYLJOOL-LSFURLLWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.27, ALogP 4.22, HBA 4, HBD 2, PSA 79.37, QED 0.48
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C(\C)c1ccccc1
InChIKey: CWZHXNXJIFCDGG-PCLIKHOPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.45, ALogP 5.02, HBA 4, HBD 1, PSA 50.17, QED 0.39
Compound (SMILES): Nc1ccc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: RKXBLHDDKZFMSG-AFUMVMLFSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.44, ALogP 4.04, HBA 4, HBD 2, PSA 72.41, QED 0.32
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1Br
InChIKey: WUXRFNFABHRXNY-SRZZPIQSSA-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 487.81, ALogP 3.08, HBA 5, HBD 1, PSA 82.08, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)c1O
InChIKey: JDCMIUISDVFKKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.35, ALogP 2.21, HBA 4, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CC/C(=N/Cc1ccc(Cl)c(Cl)c1)c1nc(-c2ccco2)oc1O
InChIKey: APLGJQHPGDVEFW-MOSHPQCFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.22, ALogP 5.35, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)Cc2nc3ccccc3[nH]2)c1
InChIKey: NDPGYEJSIRGDBL-YBFXNURJSA-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 338.37, ALogP 2.27, HBA 5, HBD 2, PSA 88.6, QED 0.53
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1cccnc1
InChIKey: CAEZKMVXBNAAGV-CVKSISIWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.43, ALogP 4.44, HBA 6, HBD 1, PSA 85.31, QED 0.34
Compound (SMILES): Cc1ccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccccc2C)cc1
InChIKey: UDSKQIUNMDJKIK-LTGZKZEYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.79, ALogP 4.56, HBA 5, HBD 1, PSA 68.12, QED 0.82
Compound (SMILES): O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccccc3Cl)sc2=O)c1
InChIKey: PMDXGEQVRGTTOG-LSFURLLWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.3, ALogP 3.73, HBA 6, HBD 2, PSA 100.76, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccccn1)NC12CC3CC(CC(C3)C1)C2
InChIKey: UETPNTVCIIQWDP-YBFXNURJSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.39, ALogP 2.68, HBA 3, HBD 2, PSA 66.38, QED 0.67
Compound (SMILES): O=C(N/N=C\c1ccccn1)c1ccccc1O
InChIKey: DLWUZZMMXCRNMJ-DHDCSXOGSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.25, ALogP 1.55, HBA 4, HBD 2, PSA 74.58, QED 0.63
Compound (SMILES): COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])c(OC)c1
InChIKey: DYSQLYVZGCCSEQ-CXUHLZMHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.29, ALogP 2.45, HBA 7, HBD 1, PSA 98.88, QED 0.5
Compound (SMILES): CCOC(=O)c1c(NC=C2C(=O)CC(C)(C)CC2=O)sc(C(C)=O)c1C
InChIKey: XVSCLUOFRSVLET-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 377.46, ALogP 3.69, HBA 7, HBD 1, PSA 89.54, QED 0.36
Compound (SMILES): CCC(C)O/C(O)=C1\C(C)=NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(N(C)C)cc1
InChIKey: UWMQGYQBGANNLZ-YYADALCUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.57, ALogP 4.55, HBA 7, HBD 1, PSA 88.43, QED 0.39
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1[N+](=O)[O-])c1c(O)cc(C)oc1=O
InChIKey: GLCVDCSFYPBHAG-CXUHLZMHSA-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 331.28, ALogP 1.72, HBA 7, HBD 2, PSA 135.04, QED 0.5
Compound (SMILES): COc1cc(/C=N/N=C(\N)c2nonc2N)ccc1O
InChIKey: ANTOYZCJHKYIQP-LHHJGKSTSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  12190 nM (pChEMBL 4.914000034332275)
Descriptors: MW 276.26, ALogP 0.11, HBA 8, HBD 3, PSA 145.14, QED 0.41