lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCC(/N=c2/c(-c3ccc(C)cc3)c(O)c2=O)CC1
InChIKey: PXLFMPBJYQYCIZ-SILNSSARSA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.4, ALogP 2.13, HBA 5, HBD 1, PSA 79.2, QED 0.93
Compound (SMILES): O=C(N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1)c1cccnc1
InChIKey: OTJKISFLGCHUEH-FYJGNVAPSA-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 397.53, ALogP 4.02, HBA 7, HBD 1, PSA 70.48, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\c2ccccc2)c2cccnc2)cc1
InChIKey: YIEOLLUIDBCEAZ-ZBJSNUHESA-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 316.36, ALogP 4, HBA 4, HBD 0, PSA 51.55, QED 0.42
Compound (SMILES): C/C(CC(=O)Nc1cccnc1)=N\NC(=O)C(=O)NC(C)C
InChIKey: GMLRJXRMASQFFQ-VCHYOVAHSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 305.34, ALogP 0.43, HBA 5, HBD 3, PSA 112.55, QED 0.42
Compound (SMILES): Cc1nnc(N/N=C/c2cccc(C(F)(F)F)c2)n1N
InChIKey: VPVQCVOEHICAKE-OMCISZLKSA-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 284.25, ALogP 1.77, HBA 6, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccccc2)cc1
InChIKey: CVCNJCADBZWJGQ-UDWIEESQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.38, ALogP 2.91, HBA 6, HBD 1, PSA 102.42, QED 0.41
Compound (SMILES): CCO/N=C(/C)c1c(O)cc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: HZNNYOXGMYTDFA-JCMHNJIXSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.4, ALogP 3.97, HBA 5, HBD 1, PSA 63.82, QED 0.56
Compound (SMILES): COc1ccccc1/C=C\C(=O)NCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: HYLDSOCRKDJSNO-PMWQWYIXSA-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 369.38, ALogP 1.39, HBA 6, HBD 4, PSA 120.25, QED 0.33
Compound (SMILES): CC1=C/C(=N\NC(=S)NCCc2ccccc2)CC(C)(C)C1
InChIKey: WOZBNOZJIKZKLX-CAPFRKAQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.49, ALogP 3.82, HBA 2, HBD 2, PSA 36.42, QED 0.65
Compound (SMILES): N#CCCn1cc(/C=N/NC(N)=S)c(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: PWIXYBHTQMQRBX-YDZHTSKRSA-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 374.47, ALogP 3.3, HBA 5, HBD 2, PSA 92.02, QED 0.39
Compound (SMILES): Sc1nnc(-c2ccccc2)n1/N=C/C=C/c1ccco1
InChIKey: TZIKPOKMALALDY-PVZXKMMOSA-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 296.36, ALogP 3.37, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): Cc1cc(N/N=C/c2ccc(Cl)cc2)nc(NCc2ccccc2)n1
InChIKey: DMGILJRCIFDWJJ-LPYMAVHISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.84, ALogP 4.5, HBA 5, HBD 2, PSA 62.2, QED 0.51
Compound (SMILES): COc1ccc2c3ncn(/N=C/c4ccc(OC)c(COc5ccccn5)c4)c(O)c-3nc2c1
InChIKey: TVYVIESYLPTKJO-XODNFHPESA-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 455.47, ALogP 4.12, HBA 9, HBD 1, PSA 103.88, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccco1
InChIKey: NKMKAANOLLHWLB-MDWZMJQESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.21, ALogP 1.44, HBA 4, HBD 1, PSA 67.49, QED 0.62
Compound (SMILES): O=c1c2ccccc2nc(N/N=C/c2c(O)ccc3ccccc23)n1O
InChIKey: CJYCDMVJYJXMEA-RGVLZGJSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.94, HBA 7, HBD 3, PSA 99.74, QED 0.3
Compound (SMILES): C=CCn1/c(=N/C(=O)C2CCCCC2)sc2cc(NC(C)=O)ccc21
InChIKey: VNDYWOISNOYNQV-VZCXRCSSSA-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 357.48, ALogP 3.85, HBA 4, HBD 1, PSA 63.46, QED 0.84
Compound (SMILES): O=C(N/N=C/C1CC=CCC1)c1ccc(Cl)cc1O
InChIKey: STJNTZYDXZZCOO-CXUHLZMHSA-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 278.74, ALogP 3.12, HBA 3, HBD 2, PSA 61.69, QED 0.51
Compound (SMILES): CN(C)CCCNCCCNC(=O)/C(=N\O)c1ccccc1
InChIKey: VZSFFUYSIDEDKS-CYVLTUHYSA-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 306.41, ALogP 0.91, HBA 5, HBD 3, PSA 76.96, QED 0.26
Compound (SMILES): CCCCCOCC1CC(C/C(C)=N/NC(N)=S)C(=O)O1
InChIKey: HVHCLEAMPDBTLN-MHWRWJLKSA-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 315.44, ALogP 1.72, HBA 5, HBD 2, PSA 85.94, QED 0.22
Compound (SMILES): CC1(CC(=O)N/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)OCCO1
InChIKey: FVMCLJBYWBRUSJ-YBFXNURJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.35, ALogP 2.25, HBA 6, HBD 2, PSA 110.36, QED 0.61
Compound (SMILES): CCOc1cc(/C=N\NC(N)=O)cc(Br)c1OC(C)C
InChIKey: JTIZJOHNBCLMBZ-APSNUPSMSA-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 344.21, ALogP 2.64, HBA 4, HBD 2, PSA 85.94, QED 0.61
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: PPEALPPPINMQNJ-RPPGKUMJSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.43, ALogP 4.29, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccco1
InChIKey: ITMSRIKUJCXGHX-RIYZIHGNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.32, ALogP 1.67, HBA 7, HBD 2, PSA 140.83, QED 0.49
Compound (SMILES): CCOC(=O)/C(C#N)=N\Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIKey: REQKGKIXYHKQCJ-JCMHNJIXSA-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 402.44, ALogP 1.75, HBA 9, HBD 2, PSA 146.43, QED 0.4
Compound (SMILES): CCC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: UVATVGGEYYZENQ-CXUHLZMHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.72, ALogP 3.46, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cc(Br)cs1)c1ccccc1[N+](=O)[O-]
InChIKey: OGVMMZDWWDAHQV-MKMNVTDBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.19, ALogP 3.18, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1ccco1
InChIKey: GQJAUHAZDPOCLN-NTEUORMPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.25, ALogP 2.34, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccccc1
InChIKey: SEYAPTRPGUOMQI-FYJGNVAPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.39, ALogP 3.77, HBA 5, HBD 1, PSA 89.53, QED 0.43
Compound (SMILES): O=C(CNC(=O)c1ccccc1Cl)N/N=C/C=C/c1ccccc1
InChIKey: YCXQVATTXNQJHQ-XZHCKZKCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.8, ALogP 2.89, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): Cc1c(/N=C/c2nc3ccccc3n2C)c(=O)n(-c2ccccc2)n1C
InChIKey: XXRGTECJVWBBBM-FYJGNVAPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.41, ALogP 3.12, HBA 6, HBD 0, PSA 57.11, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccc(OC(F)F)cc1)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIKey: BZIXDJZOAOSSJY-LGJNPRDNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 452.49, ALogP 5.22, HBA 5, HBD 2, PSA 79.37, QED 0.22
Compound (SMILES): CC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)N/N=C\c1ccco1
InChIKey: ZTKPZDYWHAMVJO-OCKHKDLRSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.37, ALogP 1.91, HBA 6, HBD 2, PSA 102.16, QED 0.61
Compound (SMILES): C/C(=N/NC(=O)c1ccccn1)c1c[nH]c2ccccc12
InChIKey: LWIGRCMNENVWAL-ODLFYWEKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.31, ALogP 2.72, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): C/C(=N/NC(=O)C1CC1(c1ccccc1)c1ccccc1)c1cccs1
InChIKey: MDGYIECRBVAODT-KQWNVCNZSA-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 360.48, ALogP 4.59, HBA 3, HBD 1, PSA 41.46, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIKey: IUBMFEIWTINICY-CIAFOILYSA-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 348.41, ALogP 3.59, HBA 3, HBD 3, PSA 86.35, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccs1)N/N=C/c1c[nH]c2ccccc12
InChIKey: LLAMGLPNJVZGQE-DJKKODMXSA-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 326.38, ALogP 2.11, HBA 4, HBD 3, PSA 86.35, QED 0.5
Compound (SMILES): CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccc(N(C)C)cc1
InChIKey: ZEBMTXIQUQOFLU-FYJGNVAPSA-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 349.39, ALogP 4.08, HBA 6, HBD 0, PSA 67.93, QED 0.51
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)c(C)c1
InChIKey: LBZHKJRGPRPERL-KGENOOAVSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 308.43, ALogP 2.85, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): O=C(N/N=C/c1cccs1)c1n[nH]cc1Br
InChIKey: QGGJWEXGIFBBQR-NYYWCZLTSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.15, ALogP 2, HBA 4, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): CCc1ccc(N2CC(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)CC2=O)cc1
InChIKey: ILWLJZXXVLKWIL-CIAFOILYSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.4, ALogP 2.66, HBA 5, HBD 1, PSA 104.91, QED 0.47
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: XUTSBRXEULOVTP-BUVRLJJBSA-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 479.59, ALogP 4.12, HBA 7, HBD 2, PSA 105.45, QED 0.31
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccoc2C)o1
InChIKey: JXBRZSRQCRXUML-NTUHNPAUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 232.24, ALogP 2.25, HBA 4, HBD 1, PSA 67.74, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1nc(-c2ccccc2)n2c1CCCCC2
InChIKey: MHLHHYIWGIRNJJ-HZHRSRAPSA-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 359.43, ALogP 3.44, HBA 5, HBD 1, PSA 72.17, QED 0.57
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1cccnc1)c1cccs1
InChIKey: IXGFPEYCZSFIDJ-DHRITJCHSA-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 417.49, ALogP 3.12, HBA 5, HBD 3, PSA 99.24, QED 0.32
Compound (SMILES): CS/C(=N\C#N)N1CCN(c2c(C)cccc2C)CC1
InChIKey: AXBQCFIUWNUIBP-ICFOKQHNSA-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 288.42, ALogP 2.63, HBA 4, HBD 0, PSA 42.63, QED 0.45
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(Cl)cc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIKey: PRUFBIPFJKVQSK-XAYXJRQQSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482.4, ALogP 6.35, HBA 7, HBD 1, PSA 72.17, QED 0.15
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc(O)c(O)c1O
InChIKey: PZQXQAZDYXIOEM-KGENOOAVSA-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 384.44, ALogP 1.47, HBA 7, HBD 4, PSA 108.63, QED 0.34
Compound (SMILES): C(=N/N=C/c1cccs1)\c1cccs1
InChIKey: XVTPWYOBMHEEBR-MKICQXMISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.32, ALogP 3.26, HBA 4, HBD 0, PSA 24.72, QED 0.56
Compound (SMILES): COc1ccc(C2CC(=O)C=C(NCc3ccccc3)C2)cc1
InChIKey: PGIUGRRIANVBPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.39, ALogP 3.82, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(COc1cccc([N+](=O)[O-])c1)N/N=C/c1ccco1
InChIKey: AZVWPXMZMFFXIY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.25, ALogP 1.72, HBA 6, HBD 1, PSA 106.97, QED 0.49
Compound (SMILES): O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1cccs1
InChIKey: APNMOOQPFHLKOS-KYEGVASXSA-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 301.33, ALogP 3.09, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): C=CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cccc(OC)c21
InChIKey: PCHUXFVHFOCGPU-MRCUWXFGSA-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 382.44, ALogP 3.16, HBA 6, HBD 0, PSA 62.05, QED 0.65
Compound (SMILES): CC(/C=N/NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)=C\c1ccccc1
InChIKey: NQKSPFNWHLYJGC-GYGISDOKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.38, ALogP 3.25, HBA 7, HBD 1, PSA 115.56, QED 0.38
Compound (SMILES): CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KILWMCDGYWJBGS-JOEZZVDMSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.37, ALogP 4, HBA 4, HBD 1, PSA 84.6, QED 0.36
Compound (SMILES): CCOC(=O)c1sc2ncn(/N=C/c3ccc(O)c(OC)c3)c(=O)c2c1C
InChIKey: LIFRIUDSHDPETL-DNTJNYDQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.42, ALogP 2.54, HBA 9, HBD 1, PSA 103.01, QED 0.53
Compound (SMILES): COc1ccc(C2CC2/C(=N/O)c2ccccn2)cc1
InChIKey: OJGRNFVPEVPBEU-VLGSPTGOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.32, ALogP 3.07, HBA 4, HBD 1, PSA 54.71, QED 0.53
Compound (SMILES): COc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1C
InChIKey: HBCOFKCWJCOHJQ-XDHOZWIPSA-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 338.44, ALogP 3.87, HBA 6, HBD 0, PSA 52.3, QED 0.52
Compound (SMILES): COc1cc(/C(C)=N/NC(=O)Cc2c(C)n[nH]c2O)ccc1O
InChIKey: POXJATRQGWSYJM-LZYBPNLTSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.33, ALogP 1.22, HBA 6, HBD 4, PSA 119.83, QED 0.49
Compound (SMILES): Cc1nn(C)c(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)c1Br
InChIKey: VUMNSPCIZORHPY-YAXRCOADSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.08, ALogP 2.75, HBA 6, HBD 1, PSA 77.74, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)c(OC)c1
InChIKey: HKQLHEJAAVCINK-BRJLIKDPSA-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 446.89, ALogP 3.13, HBA 6, HBD 3, PSA 118.12, QED 0.34
Compound (SMILES): COc1ccc(/C=C2\CCC/C(=C\C=N\N(C)C)C2=O)cc1
InChIKey: NAEHZEKETLQJLO-ODMBJOGHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.39, ALogP 3.31, HBA 4, HBD 0, PSA 41.9, QED 0.49
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1
InChIKey: VWJXCHFLNCRZML-ZMOGYAJESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.48, ALogP 3.78, HBA 8, HBD 1, PSA 116.37, QED 0.43
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C(\C)c2ccccc2OC(F)F)cc1
InChIKey: HCCVSDKBRBAPHI-LPYMAVHISA-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 362.38, ALogP 3.77, HBA 4, HBD 1, PSA 59.92, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(/C=N/N2C(=O)CSC2=S)cc1
InChIKey: CJKIIIOAEXAXSJ-OVCLIPMQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.43, ALogP 3.18, HBA 4, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCC(=O)O
InChIKey: RIHZBCVAYMVZQZ-IDUWFGFVSA-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 346.3, ALogP 1.91, HBA 8, HBD 2, PSA 136.18, QED 0.42
Compound (SMILES): CC/N=c1\sc(C(=O)NCCc2ccccc2)cc(=O)n1CC
InChIKey: FMOZCPFOZJAANZ-ZCXUNETKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.44, ALogP 1.82, HBA 5, HBD 1, PSA 63.46, QED 0.88
Compound (SMILES): Nc1ccc(C(=O)N/N=C2\CCCc3c2[nH]c2ccccc32)cc1
InChIKey: OKBXIZYDVWJWGW-OQKWZONESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.38, ALogP 3.22, HBA 3, HBD 3, PSA 83.27, QED 0.5
Compound (SMILES): CCCCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccco3)CC2=O)CC1
InChIKey: VVOTVWPQPKEHNV-JJIBRWJFSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.53, ALogP 3.33, HBA 6, HBD 1, PSA 86.35, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Cl)c1)c1cccc(NC(=O)C(C)C)c1
InChIKey: OMLZJFRDGCERFL-LPYMAVHISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.84, ALogP 4.09, HBA 3, HBD 2, PSA 70.56, QED 0.62
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(CC5)C4C3=O)o2)c([N+](=O)[O-])c1
InChIKey: OQQJZGLUIDSANQ-FOKLQQMPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.41, ALogP 3.69, HBA 6, HBD 0, PSA 106.02, QED 0.25
Compound (SMILES): CC(=C/c1ccccc1)/C=N/n1c(C)nnc1S
InChIKey: CVGOFVLFLMTLSP-YYTLBARXSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.35, ALogP 2.81, HBA 5, HBD 1, PSA 43.07, QED 0.68
Compound (SMILES): CCOc1cc(/C=N/NC(=O)COc2ccccc2C)ccc1OC(=O)c1cccs1
InChIKey: BIISDPKVGXJLEW-ZVHZXABRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.51, ALogP 4.2, HBA 7, HBD 1, PSA 86.22, QED 0.23
Compound (SMILES): C=C1C(=O)OC2C=C(C)CCC=C(C)CCC12
InChIKey: HRYLQFBHBWLLLL-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.32, ALogP 3.55, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2cc(O)nc3ccccc23)c1
InChIKey: WZBQYQBUYAHOBC-VXLYETTFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.34, ALogP 2.42, HBA 6, HBD 3, PSA 104.04, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1/N=C/c1cccc(O)c1
InChIKey: IEQCWGYFLRZMSZ-KGENOOAVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.36, ALogP 4.4, HBA 3, HBD 2, PSA 61.69, QED 0.7
Compound (SMILES): O=C(/C=C/Nc1ccccc1C(=O)O)c1cccs1
InChIKey: NYPOZXYLTBGMGL-BQYQJAHWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.31, ALogP 3.25, HBA 4, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC1(C)Cc2ccccc2C(/C(=N\Nc2cccc(Cl)c2)C(N)=O)=N1
InChIKey: VTVDTICTXMGUGN-JJIBRWJFSA-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 354.84, ALogP 3.42, HBA 4, HBD 2, PSA 79.84, QED 0.65
Compound (SMILES): CCOc1cccc(-c2c(C(=O)N/N=C(\C)c3cccs3)nnn2-c2nonc2N)c1
InChIKey: ROAMDCMDKLXFDJ-SRZZPIQSSA-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 438.47, ALogP 2.51, HBA 11, HBD 2, PSA 146.34, QED 0.33
Compound (SMILES): Oc1ccccc1/N=C/c1sc2ccccc2c1Cl
InChIKey: DKURWBHBLPEHHW-RQZCQDPDSA-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 287.77, ALogP 5.01, HBA 3, HBD 1, PSA 32.59, QED 0.66
Compound (SMILES): O=C1OCC/C1=C\c1ccc2c(c1)OCO2
InChIKey: UZLHPXPKYRQXJV-WEVVVXLNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 218.21, ALogP 1.75, HBA 4, HBD 0, PSA 44.76, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccncc3)c2=O)=C(C(=O)OCC)C1c1ccncc1
InChIKey: IKRONQPTJBUHJY-SSZFMOIBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.53, ALogP 0.73, HBA 10, HBD 1, PSA 126.4, QED 0.51
Compound (SMILES): Brc1ccc(/N=C\c2ccccn2)cc1
InChIKey: LTOKAWDMGFEDOZ-DHDCSXOGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.12, ALogP 3.59, HBA 2, HBD 0, PSA 25.25, QED 0.76
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2cccnc2)cc1
InChIKey: SJKWBRDNXDSFCX-UDWIEESQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.36, ALogP 1.36, HBA 5, HBD 2, PSA 92.68, QED 0.62
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(C(=O)O)cc1
InChIKey: KDRSGAHOYNISDK-WSDLNYQXSA-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 347.37, ALogP 3.1, HBA 4, HBD 3, PSA 90.79, QED 0.47
Compound (SMILES): CCNC(=O)O/N=C(\C)c1sc(-c2ccc(Cl)cc2)nc1C
InChIKey: YEEQAINIFYGZHS-VXLYETTFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.83, ALogP 4.24, HBA 5, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): COc1cccc(N/N=C/c2cccc(Br)c2O)c1
InChIKey: PMIPVTUVXOELPQ-CXUHLZMHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.17, ALogP 3.61, HBA 4, HBD 2, PSA 53.85, QED 0.67
Compound (SMILES): COC(=O)N/N=C/c1cccc(OCCSc2ccc(Cl)cc2)c1
InChIKey: NTYFSSHHVSXJGP-XDHOZWIPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.85, ALogP 4.2, HBA 5, HBD 1, PSA 59.92, QED 0.35
Compound (SMILES): CC1CC2=C(CC1/C=N/NC(N)=S)C(C)(C)CCC2
InChIKey: PPGJRHGXTKDCPC-RQZCQDPDSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.45, ALogP 3.36, HBA 2, HBD 2, PSA 50.41, QED 0.35
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2C1c1ccccc1OC
InChIKey: FIDCXUJDBRDPRI-UNOMPAQXSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.51, ALogP 2.42, HBA 10, HBD 1, PSA 133.26, QED 0.32
Compound (SMILES): C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N/N=C/c1ccccc1OC
InChIKey: OGUDFMXRYIJFOQ-YDZHTSKRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.54, ALogP 2.51, HBA 10, HBD 1, PSA 112.11, QED 0.17
Compound (SMILES): O=C(O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: VZEJBHQYZBEMMM-YBFXNURJSA-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 291.31, ALogP 3.99, HBA 3, HBD 2, PSA 69.89, QED 0.72
Compound (SMILES): CO/N=C(\Cn1ncc(N2CCCC2)c(Cl)c1=O)c1ccc(Cl)cc1
InChIKey: CGEVJIOKECMGHW-KGENOOAVSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.26, ALogP 3.2, HBA 6, HBD 0, PSA 59.72, QED 0.59
Compound (SMILES): CNC(=S)N/N=C/c1cc(Br)c(OCc2ccncc2)c(OC)c1
InChIKey: YFPQKOUEYQSWAO-AWQFTUOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.31, ALogP 2.86, HBA 5, HBD 2, PSA 67.77, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12)c1cccnc1
InChIKey: PPFCKHUQCSFYGN-YDZHTSKRSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.43, ALogP 1.66, HBA 6, HBD 1, PSA 88.82, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(C)cc1C(C)C)c1ccc(-n2ccnc2)cc1
InChIKey: IIGUMTCBYXZMRP-XIEYBQDHSA-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 390.49, ALogP 4.22, HBA 5, HBD 1, PSA 68.51, QED 0.48
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2ccc(O)nn2)c1
InChIKey: NNXXJUKCUXSZRL-OVCLIPMQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.29, ALogP 0.96, HBA 7, HBD 2, PSA 105.93, QED 0.63
Compound (SMILES): NC(=S)N/N=C/c1coc2cc(Br)ccc2c1=O
InChIKey: CALQRYXLEKULSN-LNKIKWGQSA-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 326.18, ALogP 1.72, HBA 4, HBD 2, PSA 80.62, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)c(OC)c1
InChIKey: RWJRVGOVOSJBCW-VCHYOVAHSA-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 363.21, ALogP 3.23, HBA 4, HBD 1, PSA 59.92, QED 0.66