lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: JKCRLBNQUWLIAN-CTPHWAPZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 837.98, ALogP 3.57, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: APZKTZDIPCIZJC-HQJAZGTDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 920.01, ALogP 2.44, HBA 11, HBD 9, PSA 314.51, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1cccc(OS(=O)(=O)O)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KBEQIHCWGJPXMI-FQOQAYMLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 920.01, ALogP 2.44, HBA 11, HBD 9, PSA 314.51, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BQVCVSOFZLBWOX-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 922.03, ALogP 2.36, HBA 11, HBD 9, PSA 314.51, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LKVOIXQXCCUZPB-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 841.96, ALogP 2.89, HBA 9, HBD 9, PSA 271.14, QED 0.05
Compound (SMILES): CCCCCCNC1=NC(=O)C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=N1
InChIKey: FFBOVHMAJFGZJE-VCKSIFHUSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase (TK) assay for herpes simplex virus type 2 (HSV-2).
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.41, ALogP -0.37, HBA 8, HBD 3, PSA 119.11, QED 0.54
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: IVMUVMIFZGDSOK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 406.36, ALogP 3.57, HBA 5, HBD 1, PSA 65.48, QED 0.7
Compound (SMILES): O=c1c(Cc2ccc3c(c2)OCO3)c(C(F)(F)F)[nH]n1Cc1ccccc1Cl
InChIKey: ZKHNDJXOHIXYTA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.78, ALogP 4.22, HBA 4, HBD 1, PSA 56.25, QED 0.7
Compound (SMILES): O=c1c(Cc2ccc3c(c2)OCO3)c(C(F)(F)F)[nH]n1Cc1ccc2c(c1)OCO2
InChIKey: GSYUSCVEJUNUJA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 420.34, ALogP 3.29, HBA 6, HBD 1, PSA 74.71, QED 0.7
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc(Cl)cc3)c2=O)c1
InChIKey: ZAVPQFHREVRETJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 396.8, ALogP 4.5, HBA 3, HBD 1, PSA 47.02, QED 0.69
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3cc4c(cc3Cl)OCO4)c2=O)c1
InChIKey: QSTTWKUTTDQNQP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 440.81, ALogP 4.23, HBA 5, HBD 1, PSA 65.48, QED 0.64
Compound (SMILES): O=c1c(Cc2ccc3c(c2)OCO3)c(C(F)(F)F)[nH]n1Cc1cccc(O)c1
InChIKey: OTKMDVKDOJNFLC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 392.33, ALogP 3.27, HBA 5, HBD 2, PSA 76.48, QED 0.71
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: IFPKLGTZNNODAK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 506.37, ALogP 4.84, HBA 5, HBD 1, PSA 65.48, QED 0.47
Compound (SMILES): O=c1c2ccccc2[nH]n1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: HQQJMZBOHALAQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 407.54, ALogP 3.54, HBA 6, HBD 1, PSA 57.16, QED 0.5
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(O)c(O)c1)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: YNFORCKFABFESA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 482.54, ALogP 3.86, HBA 7, HBD 3, PSA 105.18, QED 0.33
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccccc1
InChIKey: KJTRXVXWSSPHRV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.31, ALogP 2.71, HBA 3, HBD 1, PSA 54.86, QED 0.75
Compound (SMILES): O=c1c2ccc(-c3ncccc3C(F)(F)F)cc2[nH]n1-c1ccc(C(F)(F)F)cc1
InChIKey: XZTHIRNRCYWVIO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of acidic pH 5.5-stimulated current in CHO cells expressing human TRPV1 receptor by patch clamp
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.32, ALogP 5.42, HBA 3, HBD 1, PSA 50.68, QED 0.44
Compound (SMILES): COc1ccc(Cc2[nH]n(Cc3cccc(OC)c3)c(=O)c2Cc2ccc3c(c2)OCO3)cc1
InChIKey: UPJNGEQMNVXCHW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 458.51, ALogP 4.15, HBA 6, HBD 1, PSA 74.71, QED 0.43
Compound (SMILES): COc1ccccc1Cn1[nH]c(C(F)(F)F)c(Cc2ccc3c(c2)OCO3)c1=O
InChIKey: SNFRINHVKRZMNC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 406.36, ALogP 3.57, HBA 5, HBD 1, PSA 65.48, QED 0.7
Compound (SMILES): COc1cccc(Cn2[nH]c(-c3ccccc3)c(Cc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: YRCSLDAUOOSNQS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 414.46, ALogP 4.22, HBA 5, HBD 1, PSA 65.48, QED 0.51
Compound (SMILES): COc1ccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c(OCC(=O)O)c1
InChIKey: PAIUNZQVDFIRBG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 480.4, ALogP 3.04, HBA 7, HBD 2, PSA 112.01, QED 0.51
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3cc(Cl)c4c(c3)OCO4)c2=O)c1
InChIKey: FNTQFPKVSOBPAO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 440.81, ALogP 4.23, HBA 5, HBD 1, PSA 65.48, QED 0.64
Compound (SMILES): COc1ccc(Cc2c(C(F)(F)F)[nH]n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: GWQNEJDAFZWWCQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 392.38, ALogP 3.85, HBA 4, HBD 1, PSA 56.25, QED 0.69
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: GMLUFYKKSDCOBG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 456.37, ALogP 4.21, HBA 5, HBD 1, PSA 65.48, QED 0.56
Compound (SMILES): Cc1[nH]n(C)c(=O)c1C(=N)c1cccc(Cl)c1
InChIKey: GQGIZIKPIPCGCO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for displacement of [3H]SCH-23390 labeled Dopamine receptor D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.7, ALogP 2.09, HBA 3, HBD 2, PSA 61.64, QED 0.79
Compound (SMILES): COc1ccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)cc1
InChIKey: IJWDQMCDEQODOQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 406.36, ALogP 3.57, HBA 5, HBD 1, PSA 65.48, QED 0.7
Compound (SMILES): O=C(O)COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: UNKKHWFRHNYMRO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 450.37, ALogP 3.03, HBA 6, HBD 2, PSA 102.78, QED 0.57
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc(Cl)c(Cl)c3)c2=O)c1
InChIKey: FTLFNXVHQDKHKE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 431.24, ALogP 5.15, HBA 3, HBD 1, PSA 47.02, QED 0.61
Compound (SMILES): O=c1c(Cc2ccc3c(c2)OCO3)c(C(F)(F)F)[nH]n1Cc1cccc(Cl)c1
InChIKey: LRZKNSDCFGNUNI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.78, ALogP 4.22, HBA 4, HBD 1, PSA 56.25, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1
InChIKey: JOVRGUDJBLTHAM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.3, ALogP 2.75, HBA 5, HBD 1, PSA 90.16, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1
InChIKey: NCYMTOGLPPVPKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.34, ALogP 3.01, HBA 4, HBD 1, PSA 64.09, QED 0.75
Compound (SMILES): O=c1c(Cc2ccc3c(c2)OCO3)c(C(F)(F)F)[nH]n1Cc1ccccc1
InChIKey: ZDVKUFFHKJJUSC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 376.33, ALogP 3.56, HBA 4, HBD 1, PSA 56.25, QED 0.76
Compound (SMILES): COc1cccc(Cn2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(Cc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: OWAYUCFFCRXHKY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 459.46, ALogP 4.13, HBA 7, HBD 1, PSA 108.62, QED 0.33
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: HIJKYNRPWPXDBH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.38, ALogP 2.89, HBA 5, HBD 1, PSA 90.16, QED 0.54
Compound (SMILES): CCOC(=O)Cc1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: YDZGRIKFHYSUNV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.29, ALogP 1.58, HBA 4, HBD 1, PSA 64.09, QED 0.85
Compound (SMILES): Cc1cc(=O)n(C2CCS(=O)(=O)C2)[nH]1
InChIKey: YVWSZKXPYSXLLJ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 216.26, ALogP -0.16, HBA 4, HBD 1, PSA 71.93, QED 0.71
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCCCC1
InChIKey: FVZHAOREOATFPN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.46, ALogP 4.52, HBA 5, HBD 1, PSA 82.82, QED 0.67
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCOCC1
InChIKey: IKLKMFOIMSRZFD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.43, ALogP 3.36, HBA 6, HBD 1, PSA 92.05, QED 0.69
Compound (SMILES): O=c1c2c(O)cc(CSc3nnnn3-c3ccccc3)nc2[nH]n1-c1ccccc1
InChIKey: AGKYOODUQOEVHZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.45, ALogP 2.69, HBA 9, HBD 2, PSA 114.51, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: AZJDYKRGCOOWDF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.38, ALogP 4.07, HBA 6, HBD 1, PSA 88.81, QED 0.56
Compound (SMILES): O=c1c2c(O)cc(CSc3ccc(Cl)cc3)nc2[nH]n1-c1ccccc1
InChIKey: UDYYPRWBKNVMLH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.86, ALogP 4.37, HBA 5, HBD 2, PSA 70.91, QED 0.51
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIKey: RECNITXDQPJVBJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.8, ALogP 3.54, HBA 4, HBD 1, PSA 80.93, QED 0.56
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(F)cc1
InChIKey: ZTFMVIJOPZLWHX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.34, ALogP 3.02, HBA 4, HBD 1, PSA 80.93, QED 0.57
Compound (SMILES): Cc1[nH]n(C)c(=O)c1N=Nc1ccc(S(C)(=O)=O)cc1
InChIKey: ZMJBJFBZWYVEFD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 294.34, ALogP 1.84, HBA 6, HBD 1, PSA 96.65, QED 0.87
Compound (SMILES): Cc1cc(C(C)(C)C)nc2[nH]n(-c3ccccc3)c(=O)c12
InChIKey: VEBISTASNZQBAJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.36, ALogP 3.32, HBA 3, HBD 1, PSA 50.68, QED 0.74
Compound (SMILES): CCc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O
InChIKey: PXKLQJSEYICHEO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.37, ALogP 3.16, HBA 4, HBD 1, PSA 50.68, QED 0.8
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: TWZRVXDHQOQAQT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 521.4, ALogP 5.87, HBA 6, HBD 3, PSA 96.07, QED 0.27
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: MPXCHLFLMXPWPW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.49, ALogP 2.91, HBA 7, HBD 1, PSA 109.12, QED 0.63
Compound (SMILES): Cc1cc(-n2[nH]c(C)c(C)c2=O)nc(-c2ccccc2O)n1
InChIKey: OXTSPOIPCTXDDI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.33, ALogP 2.25, HBA 5, HBD 2, PSA 83.8, QED 0.76
Compound (SMILES): CCCc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIKey: BENHOTHZMXSMGT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.33, ALogP 2.73, HBA 4, HBD 1, PSA 50.68, QED 0.79
Compound (SMILES): Cc1[nH]n(CCC#N)c(=O)c1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: PYXIBMJQGULIPH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.43, ALogP 1.29, HBA 5, HBD 1, PSA 85.13, QED 0.88
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1-c1cccc(Cl)c1
InChIKey: VDIJVUPJTKPKEF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.75, ALogP 3.79, HBA 2, HBD 1, PSA 37.79, QED 0.76
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: AVZIXPQZKUWQMG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.38, ALogP 3.19, HBA 4, HBD 1, PSA 80.93, QED 0.57
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1
InChIKey: DWHQAQRALOBRLS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.3, ALogP 3.16, HBA 5, HBD 2, PSA 88.53, QED 0.72
Compound (SMILES): CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1O
InChIKey: BNKQBHYZEXZORQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.57, ALogP 4.55, HBA 6, HBD 3, PSA 105.04, QED 0.31
Compound (SMILES): CC(=O)/C=C(\O)c1c(C)[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c1=O
InChIKey: MAHJHKATRHNVFC-NVNXTCNLSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.42, ALogP 3.39, HBA 6, HBD 2, PSA 87.98, QED 0.55
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=O
InChIKey: DTYABAPGESPUEA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 203.2, ALogP 1.87, HBA 4, HBD 1, PSA 67.22, QED 0.76
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Br)cc1
InChIKey: MAYRVCMDSVVHFK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 402.25, ALogP 3.65, HBA 4, HBD 1, PSA 80.93, QED 0.52
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCO2
InChIKey: RHQMZJQZXSCFLW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.31, ALogP 2.89, HBA 7, HBD 2, PSA 106.99, QED 0.72
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(CCC#N)c2=O)cc1
InChIKey: WPHQEBRQPSXLME-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 241.29, ALogP 2.24, HBA 3, HBD 1, PSA 61.58, QED 0.9
Compound (SMILES): Cc1cc(C)c2c(=O)n(-c3ccccc3)[nH]c2n1
InChIKey: AIVMGHCZMXTOIM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.28, ALogP 2.33, HBA 3, HBD 1, PSA 50.68, QED 0.71
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(c1ccccc1O)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: GVQLTUCACZGIMJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 521.4, ALogP 5.87, HBA 6, HBD 3, PSA 96.07, QED 0.27
Compound (SMILES): O=c1c2c(O)cc(-c3ccccc3)nc2[nH]n1-c1ccccc1
InChIKey: HSXYTJUAGNKMOQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.32, ALogP 3.09, HBA 4, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(=O)n(CCC#N)[nH]2)cc1
InChIKey: NNGLOWXBQWIUHQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 243.27, ALogP 1.77, HBA 4, HBD 1, PSA 70.81, QED 0.89
Compound (SMILES): Cc1[nH]n(-c2nc(-c3ccccc3F)cc(=O)[nH]2)c(=O)c1CCO
InChIKey: ZTINXTQMBFLVST-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 330.32, ALogP 0.9, HBA 5, HBD 3, PSA 103.77, QED 0.66
Compound (SMILES): Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)[nH]n1
InChIKey: TXWHMWTZYKPLKT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.74, ALogP 2.83, HBA 3, HBD 2, PSA 66.47, QED 0.76
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc([N+](=O)[O-])c1O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: MJOHOGSCUVWOFH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.51, ALogP 4.06, HBA 7, HBD 3, PSA 138.95, QED 0.24
Compound (SMILES): COc1ccc(C(c2c(C)[nH]n(C(N)=S)c2=O)C(C#N)C#N)cc1
InChIKey: CDAJAHLLZBNYGW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.4, ALogP 1.38, HBA 6, HBD 2, PSA 120.62, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)[nH]c1=O
InChIKey: VOBINPUJPYFQKS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.37, ALogP 1.32, HBA 6, HBD 2, PSA 109.84, QED 0.67
Compound (SMILES): Cc1cccc2c1ncc1c(=O)n(-c3ccccc3)[nH]c12
InChIKey: YEHUCUKIZMEULY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 275.31, ALogP 3.18, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): N#CCCn1[nH]c(-c2ccccc2)cc1=O
InChIKey: FKYHLCXDSXDXRL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 213.24, ALogP 1.76, HBA 3, HBD 1, PSA 61.58, QED 0.84
Compound (SMILES): CCCCCCCCc1c(O)nc(-n2[nH]c(C)c(CCO)c2=O)[nH]c1=O
InChIKey: GPJUPHDBKRDCHW-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 96800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 364.45, ALogP 1.7, HBA 6, HBD 4, PSA 124, QED 0.48
Compound (SMILES): O=c1c(-c2ccccc2Cl)c[nH]n1-c1ccccc1
InChIKey: MZUXGPWNSZFCJQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 3.49, HBA 2, HBD 1, PSA 37.79, QED 0.76
Compound (SMILES): O=c1c2c(C(F)(F)F)cc(C(F)(F)F)nc2[nH]n1-c1ccccc1
InChIKey: ZWQAEERTGYKMAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.22, ALogP 3.75, HBA 3, HBD 1, PSA 50.68, QED 0.68
Compound (SMILES): CSc1ccc(N=Nc2c(C)[nH]n(C)c2=O)cc1
InChIKey: YXADEZMWYVXVOV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.34, ALogP 3.16, HBA 5, HBD 1, PSA 62.51, QED 0.68
Compound (SMILES): Cc1cccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIKey: LIJDRSPSHXYFCW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.34, ALogP 4.2, HBA 4, HBD 1, PSA 62.51, QED 0.72
Compound (SMILES): O=c1c(Sc2ccccc2)c(C(F)(F)F)[nH]n1-c1ccccc1
InChIKey: FGFFWXXJHSPOGX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.34, ALogP 4.34, HBA 3, HBD 1, PSA 37.79, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(N=Nc2c(CSc3ccccn3)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: POYVWYINJHISNE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.55, ALogP 3.92, HBA 8, HBD 2, PSA 135.56, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N=Nc2c(-c3ccccc3)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1
InChIKey: DGWGSCHQWGTPNT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 502.58, ALogP 5.02, HBA 8, HBD 2, PSA 135.56, QED 0.32
Compound (SMILES): NC(=S)n1[nH]c(-c2ccccc2)c(N=Nc2ccccc2C(=O)N2CCOCC2)c1=O
InChIKey: SSGSWSFPANGQFB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.5, ALogP 2.82, HBA 7, HBD 2, PSA 118.07, QED 0.48
Compound (SMILES): COc1ccc(-n2[nH]c(C)cc2=O)cc1
InChIKey: UBOYYMDMWZYJIE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 204.23, ALogP 1.48, HBA 3, HBD 1, PSA 47.02, QED 0.81
Compound (SMILES): COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(OC)c1OC
InChIKey: CLWXOFDABYJHOI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 526.59, ALogP 4.47, HBA 7, HBD 2, PSA 103.27, QED 0.31
Compound (SMILES): Cc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccccc4)c3=O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: SDOPGOMGIHUEME-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 509.53, ALogP 5.27, HBA 4, HBD 1, PSA 75.17, QED 0.52
Compound (SMILES): O=Nc1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIKey: ADKMKHLPHXUNRA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 265.27, ALogP 3.23, HBA 4, HBD 1, PSA 67.22, QED 0.74
Compound (SMILES): Cc1[nH]n(C2=NCCS2)c(=O)c1N=Nc1ccccc1
InChIKey: MNEPKNQLCRABFD-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 287.35, ALogP 2.85, HBA 6, HBD 1, PSA 74.87, QED 0.86
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: BGAVJZLWCJRXEB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.94, ALogP 5.05, HBA 6, HBD 1, PSA 98.26, QED 0.46
Compound (SMILES): Cc1[nH]n(-c2nc(-c3ccccc3)cc(=O)[nH]2)c(=O)c1CCO
InChIKey: OJRDJBUJACVYFQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 312.33, ALogP 0.76, HBA 5, HBD 3, PSA 103.77, QED 0.66
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C(N)=O)cc1
InChIKey: AWKWBGDUEQKURO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.34, ALogP 2.99, HBA 5, HBD 2, PSA 105.6, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)NC1=O
InChIKey: BAOYWDFZNQUZNR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 312.29, ALogP 0.22, HBA 5, HBD 3, PSA 113.06, QED 0.54
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1O
InChIKey: QMLOZOJEJRNFAL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.31, ALogP 3.6, HBA 5, HBD 2, PSA 82.74, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)NC1=O
InChIKey: SFWRNQLOTDZVRJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.35, ALogP 0.39, HBA 5, HBD 3, PSA 95.99, QED 0.42
Compound (SMILES): Cc1[nH]n(S(=O)(=O)Cc2ccccc2)c(=O)c1N=Nc1ccccc1Cl
InChIKey: JZBBMXYAROGVTC-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.85, ALogP 3.93, HBA 6, HBD 1, PSA 96.65, QED 0.67
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1/C(=O)NN(c2ccc(F)c(Cl)c2)C1=O
InChIKey: RYKIVIMLEWYOIC-GDNBJRDFSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 29824.7 nM (pChEMBL 4.53000020980835)
Descriptors: MW 412.81, ALogP 2.73, HBA 4, HBD 2, PSA 87.2, QED 0.51
Compound (SMILES): CC(=O)/C=C(\O)c1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: NVPHOZNWDXEQGV-AUWJEWJLSA-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 375.84, ALogP 3.74, HBA 6, HBD 2, PSA 87.98, QED 0.54
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1-c1ccccc1
InChIKey: FXFVSEKKXOPNRA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.3, ALogP 3.14, HBA 2, HBD 1, PSA 37.79, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(=O)n(-c2ccccc2)[nH]1
InChIKey: UYIWWAIQDLOQOX-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay 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 216.28, ALogP 2.46, HBA 2, HBD 1, PSA 37.79, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(-n2[nH]c(C)cc2=O)[nH]c1=O
InChIKey: UAAWALRVKREGDG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.24, ALogP -0.27, HBA 6, HBD 2, PSA 109.84, QED 0.74