lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2ccc(OC)cc2cc1C
InChIKey: BTVPBMKSZNEIQX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.41, ALogP 3.17, HBA 6, HBD 0, PSA 65.49, QED 0.44
Compound (SMILES): Cc1ccc2nc(N3CC(C)OC(C)C3)nc(-c3ccccc3)c2c1
InChIKey: MPNKLIBDSNULSX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 333.44, ALogP 4.22, HBA 4, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): COCCCn1c(SCc2cccc(C(F)(F)F)c2)nc2cc(OC)c(OC)cc2c1=N
InChIKey: ROOZKYJQOKNFAM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 467.51, ALogP 4.88, HBA 7, HBD 1, PSA 69.36, QED 0.28
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1C1CC1
InChIKey: RCEWNKADOBBYMI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 359.46, ALogP 2.86, HBA 6, HBD 2, PSA 88.91, QED 0.74
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(OCCN2CCNCC2)cc1
InChIKey: LWWPUWMGAWITGR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 251.29, ALogP 0.88, HBA 5, HBD 1, PSA 67.64, QED 0.62
Compound (SMILES): Cc1cc(C)c2cc(CN(CCO)C(=O)Nc3ccc(F)cc3)c(O)nc2c1
InChIKey: BFNXMPUQJLRZSZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.42, ALogP 3.72, HBA 4, HBD 3, PSA 85.69, QED 0.63
Compound (SMILES): N=C(NOC(=O)c1ccc2ccccc2c1)c1ccccc1Cl
InChIKey: WYPIGCPSGYILPR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.77, ALogP 4.18, HBA 3, HBD 2, PSA 62.18, QED 0.42
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WLVGAANSAFPEBB-SFHVURJKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.41, ALogP 2.71, HBA 2, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): Oc1ccc(-n2cnnn2)cc1
InChIKey: AXJKWXIVFCNRCQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 162.15, ALogP 0.37, HBA 5, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3c(C)cccc3[nH]2)s1
InChIKey: AKCJHCAIFNIUKD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.44, ALogP 3.02, HBA 6, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): CCCN(CCC)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1
InChIKey: JRCQTUMJKDPIIH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 466.6, ALogP 1.77, HBA 7, HBD 1, PSA 104.86, QED 0.57
Compound (SMILES): C=CCNCCCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O
InChIKey: DKVSLEWCZLPDDW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.67, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): COc1ccc(Nc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1
InChIKey: GBIFOCOLAFOSBC-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 325.76, ALogP 4.62, HBA 5, HBD 1, PSA 71.08, QED 0.76
Compound (SMILES): CC(=O)N1CN(CCCn2ccnc2)Cc2c1sc1c2CCCC1
InChIKey: QIILTRNEKPXBFX-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 344.48, ALogP 3.04, HBA 5, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): Cc1ccccc1N1C(=O)CC(c2c[nH]c3ccccc23)C1=O
InChIKey: ALSBLGNLDWLSQW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.35, ALogP 3.52, HBA 2, HBD 1, PSA 53.17, QED 0.74
Compound (SMILES): N#Cc1ccc(OCC(=O)n2cc(C(=O)c3cc(Cl)cc(Cl)c3O)cn2)cc1
InChIKey: HIXZUYMAXBEFEC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.22, ALogP 3.72, HBA 7, HBD 1, PSA 105.21, QED 0.64
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIKey: PMPDPKXFAMVWFG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 593.7, ALogP 3.94, HBA 8, HBD 0, PSA 113.53, QED 0.24
Compound (SMILES): COc1cc2c(C(=O)N3CCN(c4ccccc4C)CC3)c(C)oc2cc1Br
InChIKey: CZIDGNROYZDNMF-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 443.34, ALogP 4.78, HBA 4, HBD 0, PSA 45.92, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: AFNNEDHXTUEHEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.47, ALogP 2.95, HBA 5, HBD 0, PSA 53.51, QED 0.7
Compound (SMILES): COc1cccc(-c2cc(C(=O)O)no2)c1
InChIKey: MQNOGHHJKQIZKN-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 219.2, ALogP 2.05, HBA 4, HBD 1, PSA 72.56, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1
InChIKey: VKHVCDMOXQOSBF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.52, ALogP 2.5, HBA 8, HBD 2, PSA 124.57, QED 0.35
Compound (SMILES): CC1CN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC(C)O1
InChIKey: VHMISRJHKJBBGI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 292.77, ALogP 3.07, HBA 2, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): Cc1ccc(-c2nnc(OCc3cccnc3)c3ccccc23)cc1
InChIKey: NVTXVFVTHCGAGJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.39, ALogP 4.58, HBA 4, HBD 0, PSA 47.9, QED 0.55
Compound (SMILES): O=C(NCc1ccco1)c1cc2c(s1)CSC2
InChIKey: JJKLUPLZOHTREM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.36, ALogP 3.02, HBA 4, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1
InChIKey: YLEKWVKEYNLMIN-KRWDZBQOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.56, ALogP 4.58, HBA 7, HBD 2, PSA 106.35, QED 0.59
Compound (SMILES): Cc1ccc(CNCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1.O=C(O)C(=O)O
InChIKey: YQTYEMXCLONCQV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.56, ALogP 2.97, HBA 5, HBD 3, PSA 99.66, QED 0.63
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)Nc1ncc(Cl)cc1Cl
InChIKey: WAVYHQRQRNBQCU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.01, ALogP 3.54, HBA 5, HBD 1, PSA 81.43, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(NC3CCS(=O)(=O)C3)sc2Cl)cc1
InChIKey: VZSFYRBKVWBEFH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.94, ALogP 2.54, HBA 7, HBD 1, PSA 93.2, QED 0.84
Compound (SMILES): COc1ccccc1C(=O)NC(=S)N1CCc2ccccc21
InChIKey: KDQCGDQPEKHVPW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.39, ALogP 2.77, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)/C(C)=C\C
InChIKey: PNTWXEIQXBRCPS-PVRNWPCDSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.47, ALogP 4.39, HBA 7, HBD 0, PSA 92.04, QED 0.41
Compound (SMILES): COc1cccc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2CCO)c1
InChIKey: PBVVYKOKRQMYKM-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.5, ALogP 2.54, HBA 6, HBD 1, PSA 54.4, QED 0.77
Compound (SMILES): CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1
InChIKey: GNUIZRUFODHECH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.54, ALogP 2.13, HBA 4, HBD 2, PSA 95.58, QED 0.76
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnn(-c3ccccn3)c2)c1
InChIKey: GROHVPFDIXNJGY-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 295.3, ALogP 2.21, HBA 6, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): CC(=O)Nc1c(O)nc2ccccc2c1O
InChIKey: KASFJJGGNGDABH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.21, ALogP 1.6, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): CC1(C)Cc2c(sc3nnnc(O)c23)CO1
InChIKey: PBDYPTNMVDQIMI-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 237.28, ALogP 1.64, HBA 6, HBD 1, PSA 68.13, QED 0.75
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3ccccc3c2)c(C)o1
InChIKey: GGCCSQRHCRYFAP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 265.31, ALogP 4.3, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): O=C(COC(=O)Cc1c(Cl)cccc1Cl)Nc1ccc(OC(F)(F)F)cc1
InChIKey: RTGOJNYUSNXXMX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 422.19, ALogP 4.62, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)COC
InChIKey: TUMRNIWVSCSTTN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.28, ALogP 2.19, HBA 5, HBD 1, PSA 77.77, QED 0.85
Compound (SMILES): COc1cccc(/C=C2\Sc3ccc(C(=O)NCC4CCCO4)cc3N(C)C2=O)c1
InChIKey: YQRDIEKCIIZKEC-MTJSOVHGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.52, ALogP 3.71, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): COC(=O)c1sccc1N=C(S)N1CCCC(C)C1
InChIKey: YVCCYYNARRYLGG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.43, ALogP 3.18, HBA 4, HBD 1, PSA 41.9, QED 0.39
Compound (SMILES): Cc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2n1
InChIKey: BKYPIMQALUROAM-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 344.42, ALogP 4.08, HBA 5, HBD 1, PSA 51.85, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCC3CCCO3)c3cc(C(C)C)ccc3n2)cc1
InChIKey: YWCFYJUATZTKSP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.51, ALogP 4.94, HBA 4, HBD 1, PSA 60.45, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccccc1C(=O)NCCSc1ccccc1
InChIKey: XUNUACIUUWHPAX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.47, ALogP 2.58, HBA 4, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccs2)CC1
InChIKey: OOUFLWCFZICBDJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.57, ALogP 1.96, HBA 6, HBD 2, PSA 81.75, QED 0.73
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)sc2c1CCCCC2
InChIKey: QYKNYORXMYNCKF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.36, ALogP 4.42, HBA 6, HBD 1, PSA 73.22, QED 0.55
Compound (SMILES): O=C(O)c1ccc(OCCOc2ccccc2)cc1
InChIKey: MIFKBDZVXBJUFX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.27, ALogP 2.84, HBA 3, HBD 1, PSA 55.76, QED 0.81
Compound (SMILES): COc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1
InChIKey: NIWJRFBOPRCZMD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 270.24, ALogP 3.41, HBA 5, HBD 0, PSA 78.4, QED 0.54
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccccc2)[n+]([O-])c1NCCc1ccccc1
InChIKey: UWTWPQXPFBUBCE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.33, ALogP 2.07, HBA 6, HBD 1, PSA 99.93, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C)cc1OC
InChIKey: GSJADFCNRQDIKE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.49, ALogP 3.29, HBA 8, HBD 1, PSA 78.27, QED 0.62
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NCc3cccnc3)ccc2c1
InChIKey: YTZNXNBAQYRBCD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.39, ALogP 2.72, HBA 4, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): CC(C)n1nc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)c2ccccc2c1=O
InChIKey: LGHJHXPAVGYMMX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 506.44, ALogP 5.68, HBA 8, HBD 1, PSA 89.77, QED 0.27
Compound (SMILES): CN(C)c1nc(F)c(F)c(S(=O)(=O)c2ccccc2)c1F
InChIKey: WYOWSLVIXMGRLW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.3, ALogP 2.4, HBA 4, HBD 0, PSA 50.27, QED 0.82
Compound (SMILES): COc1ccc(N2C(=O)C3C4C=CC(c5ccccc5)(C3C2=O)C2C(=O)N(c3ccc(OC)cc3)C(=O)C42)cc1
InChIKey: KAOMPRBGVYBHHH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 534.57, ALogP 3.75, HBA 6, HBD 0, PSA 93.22, QED 0.37
Compound (SMILES): Cn1c(CCN2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)c3ccco3)ccc21
InChIKey: BGSGOOXGCUTSNH-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 447.51, ALogP 3.92, HBA 6, HBD 1, PSA 66.54, QED 0.49
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)c1
InChIKey: SCECNMVMCCDVHC-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 391.39, ALogP 1.73, HBA 9, HBD 0, PSA 101.13, QED 0.46
Compound (SMILES): COc1cc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: HJTXXFOMTVTDFV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.55, ALogP 4.34, HBA 5, HBD 0, PSA 51.24, QED 0.54
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cccc(Cl)c4)nc(C)n3n2)cc1
InChIKey: SZKCTEDOGJKKDR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.86, ALogP 3.17, HBA 7, HBD 1, PSA 90.52, QED 0.53
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c(=O)c3cccnc32)cc1
InChIKey: HCAFQEQAMMNBLP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 285.33, ALogP 2.45, HBA 5, HBD 1, PSA 59.91, QED 0.73
Compound (SMILES): COCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2
InChIKey: RJORMKYXSIXSDK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.4, ALogP 3.3, HBA 5, HBD 1, PSA 62.35, QED 0.75
Compound (SMILES): COc1cc2nc(-c3ccc(Br)o3)oc(=O)c2cc1OC
InChIKey: KVMVIANIQSGHHS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.14, ALogP 3.23, HBA 6, HBD 0, PSA 74.7, QED 0.72
Compound (SMILES): COc1ccccc1-c1nnc(S)n1Cc1ccccc1
InChIKey: YYIXQOAMFXQSGE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.38, ALogP 3.29, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): CC(C)N1CCN(Cc2ccncc2)CC1CCO
InChIKey: FJJIPBRCIWZZCZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.38, ALogP 1.36, HBA 4, HBD 1, PSA 39.6, QED 0.87
Compound (SMILES): CCNc1nc(NCC)nc(SCCOC(=O)c2ccccc2)n1
InChIKey: MUODJIXOHLXKDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.44, ALogP 2.68, HBA 8, HBD 2, PSA 89.03, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(c2ncc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc23)CC1
InChIKey: JFTBDTNRFABXAC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 542.08, ALogP 5.19, HBA 6, HBD 0, PSA 52.15, QED 0.35
Compound (SMILES): COCCN(Cc1nc(C2(c3ccc(C)cc3)CCCC2)no1)C(C)C
InChIKey: GISXODMCMOHVDZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.5, ALogP 4.09, HBA 5, HBD 0, PSA 51.39, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc2nc(CN3CCN(CC(C)C)C(CCO)C3)ccc2c1
InChIKey: PAEWQLQHKPCFDI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.52, ALogP 2.72, HBA 5, HBD 2, PSA 68.7, QED 0.77
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(N)=O)ccc12
InChIKey: WULMDNDSTYDGFO-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 323.35, ALogP 2.56, HBA 4, HBD 1, PSA 82.53, QED 0.73
Compound (SMILES): COCCN(C(=O)COC(=O)COc1ccc(Cl)c(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: IEPIYVJBHSMUOI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 530.97, ALogP 1.73, HBA 9, HBD 2, PSA 145.95, QED 0.36
Compound (SMILES): COC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(O)cc12
InChIKey: DPVJEMJNTMTDTP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.34, ALogP 3.44, HBA 5, HBD 1, PSA 60.69, QED 0.75
Compound (SMILES): C=CCOC(=O)C(=O)/C=C/c1coc2ccccc2c1=O
InChIKey: RFRKVOKROVWXFV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.27, ALogP 2.1, HBA 5, HBD 0, PSA 73.58, QED 0.36
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccccc1
InChIKey: IMJAFJLGXSTKEU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.45, ALogP 2.77, HBA 6, HBD 3, PSA 133.68, QED 0.46
Compound (SMILES): FC(F)(F)c1cccnc1N1CCN(c2[nH]cnc3ncnc2-3)CC1
InChIKey: LTKVADSFDKAFCU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.32, ALogP 2.04, HBA 6, HBD 1, PSA 73.83, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C2CC2(Cl)Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: TUPUJUNZMBKDGA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.19, ALogP 4.51, HBA 3, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)NCCc1c(C)[nH]c2c(C)ccc(F)c12
InChIKey: CGPYXDJNJSGPLK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.4, ALogP 3.9, HBA 2, HBD 2, PSA 54.12, QED 0.74
Compound (SMILES): CSc1cccc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)c1
InChIKey: DMKFDILIAYEBIW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 392.52, ALogP 3.76, HBA 4, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)NCc2cccs2)nc2ccccc2c1=O
InChIKey: HDFJUKXOLWNTFL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.55, ALogP 4.16, HBA 6, HBD 1, PSA 63.99, QED 0.37
Compound (SMILES): CN(C)C(=S)c1ccc2ccccc2n1
InChIKey: CMOMPGSXPWUNKX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 216.31, ALogP 2.47, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: KAMVALOYVBPRBW-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 385.39, ALogP 4.22, HBA 3, HBD 0, PSA 36.44, QED 0.66
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2F)c(C)c1C(C)=O
InChIKey: TTZXPVJAVYHYDM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.29, ALogP 2.7, HBA 5, HBD 0, PSA 61.19, QED 0.64
Compound (SMILES): N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1
InChIKey: FGSZILDPBBWYSU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.54, ALogP 1.52, HBA 8, HBD 2, PSA 104.72, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3ncccn3c2Nc2ccccc2)cc1
InChIKey: MGDJFAXNHVVFPQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.36, ALogP 4.15, HBA 5, HBD 1, PSA 51.45, QED 0.61
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NC1CCCCC1
InChIKey: PIOGBLCJURIDAW-UHFFFAOYSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 411.46, ALogP 3.81, HBA 6, HBD 2, PSA 110.57, QED 0.39
Compound (SMILES): COc1ccc(C(CCNCc2ccc(N(C)C)cc2)c2ccccc2OC)cc1
InChIKey: UISSSYMXNFAVAB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  20156 nM (pChEMBL 4.696000099182129)
Descriptors: MW 404.55, ALogP 5.08, HBA 4, HBD 1, PSA 33.73, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1F
InChIKey: KQXUJMAPOJGCOB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.46, ALogP 2.78, HBA 5, HBD 1, PSA 92.51, QED 0.86
Compound (SMILES): c1coc(-c2nnc(NC3=NCCC3)o2)c1
InChIKey: VMGYZKHFZRVYEU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 218.22, ALogP 1.93, HBA 6, HBD 1, PSA 76.45, QED 0.83
Compound (SMILES): Cc1ccc(NC(S)=NCCN(C2CCCCC2)C2CCCC2)cc1
InChIKey: FKEKLPPYILOCOD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.58, ALogP 5.27, HBA 2, HBD 2, PSA 27.63, QED 0.41
Compound (SMILES): Cc1cc(C)cc(OCC(=O)NNC(=S)NC(=O)C2CC2)c1
InChIKey: PBEBCFQXCNGADO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.4, ALogP 1.11, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): CCc1ccc(N(C(=O)Cn2nnc(-c3ccccc3)n2)C(C(=O)NC2CCCCC2)c2ccccn2)cc1
InChIKey: YOTOKJIRPMTPGX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 523.64, ALogP 4.52, HBA 7, HBD 1, PSA 105.9, QED 0.35
Compound (SMILES): COc1ccc2cc3cc(C(=O)Nc4ccccc4N4CCN(C)CC4)oc3nc2c1
InChIKey: ZEIZWYDBHITCPR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.48, ALogP 3.99, HBA 6, HBD 1, PSA 70.84, QED 0.54
Compound (SMILES): Cc1csc2nc(CNC(=O)C3CCCCC3)cn12
InChIKey: PCWGEJHYUMRNAI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.39, ALogP 2.9, HBA 4, HBD 1, PSA 46.4, QED 0.94
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1OC
InChIKey: NSCXCGGIFVCCCT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.43, ALogP 2.67, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): CC(NC(=O)c1cccc(C(F)(F)F)c1)C(c1ccccc1)N1CCOCC1
InChIKey: PYLMYDSYZKUBKV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.42, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)cc1
InChIKey: SRKSWMLYONHULN-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 364.45, ALogP 2.17, HBA 7, HBD 2, PSA 93.21, QED 0.58
Compound (SMILES): Cc1c(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)c(=O)n(-c2ccccc2)n1C
InChIKey: BBMXQLYGPDUTFT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.5, ALogP 4.39, HBA 7, HBD 1, PSA 80.05, QED 0.46
Compound (SMILES): CCOc1ccc(C2C3=C(CCCC3=O)OC(N)=C2[N+](=O)[O-])cc1
InChIKey: QGRYBVIOYUBOIE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.34, ALogP 2.61, HBA 6, HBD 1, PSA 104.69, QED 0.67