lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(N2CCN(C(S)=Nc3ccccc3)CC2)c1
InChIKey: CKKFILVPGNKZMM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.45, ALogP 3.43, HBA 3, HBD 1, PSA 28.07, QED 0.53
Compound (SMILES): COc1ccc(C2NC(=O)c3sc4nc(C)c(C(C)=O)c(-c5ccc(Cl)cc5)c4c3N2)cc1
InChIKey: ZNHZHXURZZCWDO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 477.97, ALogP 5.99, HBA 6, HBD 2, PSA 80.32, QED 0.35
Compound (SMILES): O=C(c1ccco1)c1cn(CCOc2ccc(Cl)cc2)c2ccccc12
InChIKey: HJJUOJJCOGDIMZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.82, ALogP 5.2, HBA 4, HBD 0, PSA 44.37, QED 0.44
Compound (SMILES): CCCCC(=O)NC(=S)NNS(=O)(=O)c1ccccc1
InChIKey: POKLCZSPWCDRPL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.42, ALogP 1.06, HBA 4, HBD 3, PSA 87.3, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccccc3Cl)o2)c1
InChIKey: NYOAEKZNGCLREI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.85, ALogP 4.32, HBA 4, HBD 1, PSA 71.78, QED 0.67
Compound (SMILES): CC1CC(C)CN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)C1
InChIKey: XPHCGBVZWQEFIZ-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 341.44, ALogP 3.03, HBA 5, HBD 0, PSA 54.68, QED 0.68
Compound (SMILES): Cc1ccc(-n2ncc3c2CCCC3NC(=O)c2cnccn2)cc1C
InChIKey: WELDBPWEIMXGEZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.42, ALogP 3.09, HBA 5, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): NC(=O)C1CCCN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)C1
InChIKey: WDMQSNZZFDUDSL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.83, ALogP 1.57, HBA 3, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): CC(=O)N(CCc1cccc(C)c1)Cc1cc2cc(C)ccc2nc1O
InChIKey: IIHKMRDCUCKZDE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 4.15, HBA 3, HBD 1, PSA 53.43, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)N=C(SC(C)=O)NC1c1ccc(OC(C)=O)c(OC)c1
InChIKey: WJKKGANSDWUKQR-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 406.46, ALogP 2.74, HBA 9, HBD 1, PSA 103.29, QED 0.59
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)cc1
InChIKey: WWPNUAMMGARHJE-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 393.78, ALogP 4.63, HBA 4, HBD 1, PSA 83.91, QED 0.65
Compound (SMILES): CSc1ncccc1C(=O)OCc1ccccc1Cl
InChIKey: XZWRUVMWJTZGIV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.78, ALogP 3.81, HBA 4, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): FC(F)(F)c1nc(N2CCCC2)ncc1-c1nnnn1-c1ccc(Cl)cc1
InChIKey: ITEQRTWMTYJAIE-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 395.78, ALogP 3.39, HBA 7, HBD 0, PSA 72.62, QED 0.68
Compound (SMILES): COc1ccc(CN2CCN(Cc3nc4ccccc4s3)CC2CCO)c(C)c1C
InChIKey: VHAXPWYWYZNKBM-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 425.6, ALogP 3.99, HBA 6, HBD 1, PSA 48.83, QED 0.62
Compound (SMILES): COc1ccc(Cc2noc(CN3CCN(c4ccc(Cl)cn4)CC3)n2)cc1OC
InChIKey: OHKFNYSXZJVFSQ-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 429.91, ALogP 3.05, HBA 8, HBD 0, PSA 76.75, QED 0.57
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1
InChIKey: HKSYDNOJRZPWQG-FYYLOGMGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 542.79, ALogP 5.6, HBA 5, HBD 0, PSA 62.21, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)no1
InChIKey: PCIKHZUCKNRPCN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.37, ALogP 4.17, HBA 7, HBD 1, PSA 94.05, QED 0.49
Compound (SMILES): O=S(=O)(CCc1ccncc1)Cc1ccc2c3c(cccc13)CC2
InChIKey: JUDRRLMSQFOEPS-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 337.44, ALogP 3.49, HBA 3, HBD 0, PSA 47.03, QED 0.72
Compound (SMILES): CCS(=O)(=O)N1CCN(Cc2nc(O)c3ccccc3n2)CC1
InChIKey: RSJLGZFKHMEGSO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.42, ALogP 0.8, HBA 6, HBD 1, PSA 86.63, QED 0.89
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(Cc3ccccc3)C2C1
InChIKey: RSQBDANEMJIELQ-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.41, ALogP 2.12, HBA 5, HBD 1, PSA 100.63, QED 0.9
Compound (SMILES): CC(C)NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: JGPMRRFYEISBCR-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 286.33, ALogP 1.79, HBA 4, HBD 2, PSA 71.33, QED 0.88
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)cc1
InChIKey: PDCVOLIIZKWPOO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.48, ALogP 3.7, HBA 7, HBD 2, PSA 97.1, QED 0.43
Compound (SMILES): COc1ccc(Nc2nc(NC(C)(C)C)nc(N3CCOCC3)n2)c(OC)c1
InChIKey: BTGJNQZJPRUNAF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.47, ALogP 2.68, HBA 9, HBD 2, PSA 93.66, QED 0.77
Compound (SMILES): C=CCN(CC=C)C(=O)Nc1cc(OC)ccc1OC
InChIKey: SFGSHKQNGXTHFO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.34, ALogP 2.91, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccccc2F)cc(C(=O)OC)c1
InChIKey: ZTGQOGHXVORBKB-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 = 2990.7 nM (pChEMBL 5.519999980926514)
Descriptors: MW 331.3, ALogP 2.65, HBA 5, HBD 1, PSA 81.7, QED 0.87
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1
InChIKey: FZQUZQSRWWLKFF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.48, ALogP 2.07, HBA 7, HBD 1, PSA 108.68, QED 0.55
Compound (SMILES): CCC(C(=O)Nc1cc(Cl)c(OC)cc1OC)c1ccccc1
InChIKey: ZCFSFLGJXDDBTA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.82, ALogP 4.49, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CC1CCCC(C)N1C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIKey: QLKONCNMXNWNKG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.37, ALogP 2.09, HBA 6, HBD 0, PSA 98.34, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1Cc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: DRIXOSNRVOTWBM-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 483.01, ALogP 6.05, HBA 4, HBD 2, PSA 75.27, QED 0.34
Compound (SMILES): N#CNC(=N)Nc1ccc(Cl)cc1
InChIKey: JMEJOUCPQDFPFK-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 194.63, ALogP 1.76, HBA 2, HBD 3, PSA 71.7, QED 0.28
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1
InChIKey: UEQUQVLFIPOEMF-SFHVURJKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CCN1C(=O)C2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21
InChIKey: FRUPUHPNRLDSNX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 346.41, ALogP 1.52, HBA 5, HBD 1, PSA 82.08, QED 0.84
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c4ccccc34)CC2)c(C)c1
InChIKey: MMOGVYDTEFPNCT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.96, ALogP 4.62, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CCCOc1ccc(C=NN=C(S)Nc2ccccc2[N+](=O)[O-])c(O)c1
InChIKey: OYQUEZDYUXWBTP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 374.42, ALogP 3.82, HBA 6, HBD 3, PSA 109.35, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1
InChIKey: BSVVGHSXFIZZSV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.48, ALogP 3.21, HBA 4, HBD 1, PSA 79.37, QED 0.89
Compound (SMILES): Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIKey: LXJVUGANBDAASB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.13, ALogP 3.26, HBA 2, HBD 1, PSA 43.09, QED 0.68
Compound (SMILES): Cc1c(NC(S)=NCc2ccc(F)cc2)cccc1[N+](=O)[O-]
InChIKey: PVLKBZCVYHPRKC-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 319.36, ALogP 3.94, HBA 3, HBD 2, PSA 67.53, QED 0.29
Compound (SMILES): COc1cc2cc(C)c(SCC(=O)N3CCOCC3)nc2cc1OC
InChIKey: DRCZEKYITFIWAV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 362.45, ALogP 2.51, HBA 6, HBD 0, PSA 60.89, QED 0.76
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2cccc(C)c2)S(C)(=O)=O)cc1
InChIKey: RQPZMQMGECVZLU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.45, ALogP 2.8, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1csc2nc(CCNS(=O)(=O)c3cccs3)cn12
InChIKey: RKSZOKZKZFTAAH-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 327.46, ALogP 2.29, HBA 6, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C\[C@@H](C)COC(=O)C/C=C\[C@@H]2C)cc1
InChIKey: QJWFFIANGJIMFM-RLIRKOKJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.54, ALogP 2.91, HBA 6, HBD 1, PSA 98.77, QED 0.58
Compound (SMILES): N#C[C@H](c1ccccc1)N1CCCN([C@@H](C#N)c2ccccc2)[C@H]1c1ccccc1O
InChIKey: URGZWCGWLFKZMA-OCYIUTNCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.5, ALogP 4.93, HBA 5, HBD 1, PSA 74.29, QED 0.65
Compound (SMILES): CCCCn1c(NCc2ccc(OC)cc2O)nc2ccccc21
InChIKey: FVBHLMXTIXVUJE-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 325.41, ALogP 4.16, HBA 5, HBD 2, PSA 59.31, QED 0.68
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)NC(C)c2ccccc2)cc1
InChIKey: IOPVVMWPTRIOSQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.48, ALogP 2.63, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): O=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1Cc1cccnc1
InChIKey: QMTVRVLFKJJHTC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.35, ALogP 3.69, HBA 5, HBD 0, PSA 76.3, QED 0.52
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIKey: OJUBWSRJQSSIBQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.45, ALogP 3.05, HBA 9, HBD 0, PSA 134.28, QED 0.21
Compound (SMILES): Cc1cccc(-c2nnc(SCC(=O)Nc3ncccn3)n2C)c1
InChIKey: RPPILSZTMJRENH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.41, ALogP 2.31, HBA 7, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): CCOCCCn1c(=N)c(C(=O)NC2CCCC2)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: FTURSBFTFULHBO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.52, ALogP 2.54, HBA 7, HBD 2, PSA 101.48, QED 0.45
Compound (SMILES): CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1ccco1
InChIKey: VAHDSRCEDPFKNR-MDZDMXLPSA-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 346.81, ALogP 3.11, HBA 3, HBD 1, PSA 62.55, QED 0.78
Compound (SMILES): COc1ccc(C(N)CCc2ccco2)cc1.Cl
InChIKey: BTHRUVDLTANLQR-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 231.29, ALogP 2.92, HBA 3, HBD 1, PSA 48.39, QED 0.86
Compound (SMILES): CSc1cccc(NC(=O)C(c2ccccc2)N2Cc3ccccc3C2=O)c1
InChIKey: QPECQRJYYLWVSR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.49, ALogP 4.74, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ccccc2n1
InChIKey: IKOZPJKEMUFOEI-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 375.43, ALogP 2.74, HBA 5, HBD 0, PSA 62.74, QED 0.66
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)OCO2
InChIKey: JLBABGLDLJTCFI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.31, ALogP 2.22, HBA 6, HBD 1, PSA 83.09, QED 0.85
Compound (SMILES): O=C1C(Cl)=C(N2CCN(CCNCc3ccccn3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: QMBJNPIOIMZTDF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 494.81, ALogP 3.12, HBA 6, HBD 1, PSA 68.78, QED 0.47
Compound (SMILES): CN(C)CSC(=N)N[C@H](O)C(Cl)(Cl)Cl
InChIKey: IUBAAKNJVPIKBE-SCSAIBSYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.61, ALogP 1.45, HBA 4, HBD 3, PSA 59.35, QED 0.32
Compound (SMILES): COc1ccn(C)c(=O)c1C#N
InChIKey: PETSAYFQSGAEQY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 164.16, ALogP 0.27, HBA 4, HBD 0, PSA 55.02, QED 0.6
Compound (SMILES): Cc1cc2cc(C)c(NCCNC(=O)c3cccs3)nc2cc1C
InChIKey: MBMNYLVUCQXHEM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.46, ALogP 4.06, HBA 4, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): c1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1
InChIKey: AIQSDPDFFQAZSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 267.36, ALogP 3.92, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c1CCC(C=O)=C2Sc1ccccc1
InChIKey: VMNXPUCTWIHZCR-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.51, ALogP 4.53, HBA 6, HBD 1, PSA 72.47, QED 0.57
Compound (SMILES): COc1cc(OC)cc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)c1
InChIKey: CBORIULSOFWZCY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.46, ALogP 4.11, HBA 6, HBD 0, PSA 77.69, QED 0.6
Compound (SMILES): CC(C)C(C)NC(=O)COc1ccc([N+](=O)[O-])cc1Cl
InChIKey: NWYJZAPGGDQWLD-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 300.74, ALogP 2.79, HBA 4, HBD 1, PSA 81.47, QED 0.65
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C1\SC(=S)N(c2cccc(C(=O)O)c2)C1=O
InChIKey: FZXKZVJTFWWGLD-YVLHZVERSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.48, ALogP 4.58, HBA 4, HBD 2, PSA 73.4, QED 0.5
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\OC[C@@H](O)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)cc1
InChIKey: UYMBMPXNYRWUCQ-ZBHUKQLZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 627.69, ALogP 3.45, HBA 12, HBD 2, PSA 143.73, QED 0.15
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCn4c3nc3ccccc34)C(C)C)cc2s1
InChIKey: QLPDOKHABANKGR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.59, ALogP 3.3, HBA 7, HBD 1, PSA 97.19, QED 0.48
Compound (SMILES): C=CCn1c(SCCCCCC)nc(O)cc1=O
InChIKey: RAMPHVIMWZIGGJ-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 268.38, ALogP 2.81, HBA 5, HBD 1, PSA 55.12, QED 0.34
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(COC)c2)CC1
InChIKey: FNDDWFQDOPSAJL-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 = 100 nM (pChEMBL 7)
Descriptors: MW 441.57, ALogP 4.46, HBA 6, HBD 0, PSA 57.23, QED 0.48
Compound (SMILES): CCCN=C(S)Nc1ccc(F)cc1F
InChIKey: MPZDHMMHDABGNM-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 230.28, ALogP 3.07, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): Cc1ccsc1C(=O)Nc1ccc(F)cc1
InChIKey: JXQXEJDGWFKAMN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 235.28, ALogP 3.45, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O
InChIKey: NDBSDAMBGDKOBZ-UHFFFAOYSA-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 = 33463.9 nM (pChEMBL 4.46999979019165)
Descriptors: MW 434.45, ALogP 3.43, HBA 7, HBD 3, PSA 146.84, QED 0.22
Compound (SMILES): COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O
InChIKey: VFCQERCLZYUJBZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.54, ALogP 2.45, HBA 6, HBD 2, PSA 110.42, QED 0.58
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C(NCCCO)c1ccccc1
InChIKey: CAXGTQQHJYMIHL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.25, ALogP 3.65, HBA 3, HBD 3, PSA 61.36, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc(SC(C)C(=O)Nc3nccs3)n2Cc2ccccc2)cc1OC
InChIKey: OZTVAGYYIYZNCL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 481.6, ALogP 4.59, HBA 9, HBD 1, PSA 91.16, QED 0.35
Compound (SMILES): Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)cc1
InChIKey: RIIHZESKZBIAQK-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 373.52, ALogP 3.51, HBA 4, HBD 1, PSA 40.88, QED 0.75
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: RNCYTLUPBGBJDM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.92, ALogP 2.88, HBA 8, HBD 1, PSA 85.17, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1C
InChIKey: FDMDWNBAMMNXET-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.51, ALogP 4.11, HBA 5, HBD 2, PSA 76.12, QED 0.64
Compound (SMILES): COc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCCCCO)C2)cc1
InChIKey: SRWMQDLUNCETKN-CJNGLKHVSA-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 322.36, ALogP 2.28, HBA 5, HBD 2, PSA 85.22, QED 0.71
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CC2)cc1
InChIKey: IMINRLQRNBGFDI-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 451.57, ALogP 1.89, HBA 6, HBD 1, PSA 105.67, QED 0.62
Compound (SMILES): C#CCCCCCCCCCCCCCCCCCC
InChIKey: BUSHLWVWPAEVMX-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.52, ALogP 7.27, HBA 0, HBD 0, PSA 0, QED 0.21
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: DNPNETDHAISCNU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.5, ALogP 2.19, HBA 6, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1
InChIKey: UVSVKQLEVIAXCK-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 292.34, ALogP 3.04, HBA 2, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3ccc4nc(N5CCC(C)CC5)sc4c3)CC2)c1
InChIKey: RUBDALNKHSDUHS-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 450.61, ALogP 4.5, HBA 6, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): CCOCCCNC(=O)c1cc2cc3cc(OC)ccc3nc2o1
InChIKey: VMVNNEDRZPIXGH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.37, ALogP 3.15, HBA 5, HBD 1, PSA 73.59, QED 0.67
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21
InChIKey: MWNNCDGZSUMTBN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 481.53, ALogP 3.11, HBA 7, HBD 2, PSA 119.64, QED 0.38
Compound (SMILES): Cc1nnc(SCC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)s1
InChIKey: BNIVNLSSZCCEPY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 392.48, ALogP 3.63, HBA 7, HBD 0, PSA 72.12, QED 0.63
Compound (SMILES): CC1C2C(C)N(C)C(=O)N(C)C2N(C)C(=O)N1C
InChIKey: IPCWYXAIQSTRTG-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 18504 nM (pChEMBL 4.730000019073486)
Descriptors: MW 254.33, ALogP 0.7, HBA 2, HBD 0, PSA 47.1, QED 0.64
Compound (SMILES): CCCCONc1ncnc2nonc12
InChIKey: NVNQGWQGHWEGCZ-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 209.21, ALogP 1.16, HBA 7, HBD 1, PSA 85.96, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(CCc3ccccc3)C2=O)cc1
InChIKey: LMTMJGGMEPSGSO-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 441.43, ALogP 2.33, HBA 4, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): CCOC(=O)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIKey: OBXBPYYSUWHAGI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.52, ALogP 2.69, HBA 8, HBD 0, PSA 84.68, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3n2NC(c2ccc4c(c2)OCO4)S3)cc1
InChIKey: XODSUAQJGIRARS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.37, ALogP 3.02, HBA 7, HBD 1, PSA 61.2, QED 0.78
Compound (SMILES): Nc1nc(Cl)cc(Nc2ccccc2Cl)n1
InChIKey: DXVVOKAFNOUEIT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 255.11, ALogP 3.11, HBA 4, HBD 2, PSA 63.83, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)c2cccs2)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIKey: JWIYLNJUFVQJRS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.92, ALogP 4.76, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OC(C)C(=O)N(C)c2ccccc2)cc1
InChIKey: ZWGPATIZZBMUKY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 561.45, ALogP 4.86, HBA 6, HBD 1, PSA 102.01, QED 0.37
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)c(O)nc2c1
InChIKey: WGOAQGVJMQNDDM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.52, ALogP 3.81, HBA 10, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): O=C(CNc1c(Br)cc(Br)cc1Br)NN=C1CCCCC1
InChIKey: MVVHKHGUUBFQNS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 482.01, ALogP 4.82, HBA 3, HBD 2, PSA 53.49, QED 0.61