lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2cccs2)cn3C)CC1
InChIKey: VAGUSDOTIIOMPF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.59, ALogP 2.95, HBA 6, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): COc1ccc2ccccc2c1CNC(C)c1ccccc1.O=C(O)C(=O)O
InChIKey: CTXBJYGFLUCXPK-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 291.39, ALogP 4.7, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): O=C(NN=C1c2ccccc2-c2ccccc21)c1ccccc1Br
InChIKey: HVMJEUBSNOSYSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 377.24, ALogP 4.61, HBA 2, HBD 1, PSA 41.46, QED 0.51
Compound (SMILES): C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1
InChIKey: VOEUOQXHSJYVSP-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 346.44, ALogP 3.09, HBA 6, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): COC(=O)C1CSC(c2ccc(Cl)cc2)N1C(=O)c1ccccc1
InChIKey: GNDPXWULPZLZEP-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 361.85, ALogP 3.77, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): Nc1n[nH]c(CCCO)n1
InChIKey: JCYHSFGSMIVOPG-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 142.16, ALogP -0.69, HBA 4, HBD 3, PSA 87.82, QED 0.52
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(F)c(Cl)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: LAXKTDVSQPUPFW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 477.92, ALogP 1.12, HBA 6, HBD 2, PSA 121.88, QED 0.6
Compound (SMILES): Cc1c(C)n(CCc2c[nH]c3ccccc23)ccc1=O
InChIKey: KZWBYPASTVGJGO-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 266.34, ALogP 3.19, HBA 2, HBD 1, PSA 37.79, QED 0.78
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4ccccc4F)CC3)cccc2c1=O
InChIKey: RLVNDLIXKDRYLA-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 442.49, ALogP 4.87, HBA 4, HBD 0, PSA 53.76, QED 0.45
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCCc4ccccc43)cc2c1
InChIKey: VLCLXCAEFDBWPD-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 456.55, ALogP 3.96, HBA 8, HBD 1, PSA 89.19, QED 0.49
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: PVAOAZKWTSCXPW-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 429.42, ALogP 1.13, HBA 10, HBD 2, PSA 154.17, QED 0.32
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)OCO2
InChIKey: WMXWVZCVZYGPAL-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 357.37, ALogP 4.21, HBA 4, HBD 2, PSA 76.24, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CN=C(N)N[N+](=O)[O-])cc1
InChIKey: QROUJMNKFFPNBV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.33, ALogP -0.33, HBA 5, HBD 2, PSA 130.93, QED 0.33
Compound (SMILES): CC1(C)CC(CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)O1
InChIKey: VKGPSODTCVSJHR-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 292.29, ALogP 2.27, HBA 5, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): CCc1c(C)nc2c(Br)cccc2c1SCCC#N
InChIKey: VYVDAGILFVOBKB-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 2521 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.27, ALogP 4.87, HBA 3, HBD 0, PSA 36.68, QED 0.59
Compound (SMILES): COC(=O)n1c(SC)nc2ccccc21
InChIKey: LDLXKHLTCRYGGK-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 222.27, ALogP 2.37, HBA 5, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): CCCCNC(=O)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIKey: VEOSWDGBPLPRQV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.41, ALogP 2.09, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): O=C1CN(C(=O)COC(=O)C2=COCCO2)c2ccccc2N1
InChIKey: UCMPZZYMCSWTKC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 318.29, ALogP 0.4, HBA 6, HBD 1, PSA 94.17, QED 0.81
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3c2=O)c(OC)c1
InChIKey: SWMROFPDELSDBZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 562.03, ALogP 3.13, HBA 8, HBD 1, PSA 106, QED 0.37
Compound (SMILES): CC(C)N(C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1)c1ccccc1
InChIKey: MAEGGQDITFTCOI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.56, ALogP 3.38, HBA 8, HBD 0, PSA 80.46, QED 0.59
Compound (SMILES): CCN(Cc1ccccc1)C(c1ccc(C)cc1)c1nnnn1C(C)(C)C
InChIKey: VKAACGJVQMXIEB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 4.35, HBA 5, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1
InChIKey: UWLBKIZDIQWQNF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.93, ALogP 3.06, HBA 5, HBD 1, PSA 96.02, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1
InChIKey: OFKMRGVQTWYPPD-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 405.55, ALogP 3.84, HBA 5, HBD 1, PSA 78.84, QED 0.84
Compound (SMILES): Cc1ccccc1N=C(S)NCC1CCC(CNC(S)=Nc2ccccc2C)CC1
InChIKey: KVOJELWQPQZUEO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 440.68, ALogP 5.82, HBA 2, HBD 4, PSA 48.78, QED 0.26
Compound (SMILES): CCCCn1c(NC(C)CC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: QRVFVWUCRIIFEI-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4015 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.37, ALogP 1.43, HBA 6, HBD 2, PSA 84.71, QED 0.84
Compound (SMILES): CC(C)Sc1nc(N2CCOCC2)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: QEMYDNXLURQCAU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.55, ALogP 3.88, HBA 7, HBD 0, PSA 47.48, QED 0.6
Compound (SMILES): Cc1ccc(-c2c(C(=O)N3CCOCC3)oc(=O)c3ccccc23)cc1
InChIKey: OHKLZXUUAUFDSL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.39, ALogP 3.24, HBA 4, HBD 0, PSA 59.75, QED 0.71
Compound (SMILES): CC(=O)Oc1ccc(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)cc1
InChIKey: AAGFIORJXVOUBC-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 480.54, ALogP 3.55, HBA 6, HBD 1, PSA 102.01, QED 0.43
Compound (SMILES): COc1ccc(N2CCC(CNC(=O)Nc3ccc(C)c(C)c3)C2)cc1
InChIKey: ZBDXYOGKBNIIDH-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 353.47, ALogP 3.96, HBA 3, HBD 2, PSA 53.6, QED 0.86
Compound (SMILES): CN1/C(=C\C(=O)C[n+]2cccc(C(N)=O)c2)C(C)(C)c2ccccc21.[Cl-]
InChIKey: ZNBBIZCCQPWFRR-VVTVMFAVSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 336.42, ALogP 1.95, HBA 3, HBD 1, PSA 67.28, QED 0.69
Compound (SMILES): COc1ccc(OC)c(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1
InChIKey: VHGCZSZNZNKDBO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.25, ALogP 6.69, HBA 5, HBD 1, PSA 66.02, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1
InChIKey: PEHVQDUOAIDAOO-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94125 nM (pChEMBL 4.026000022888184)
Descriptors: MW 568.45, ALogP 4.71, HBA 6, HBD 1, PSA 105.67, QED 0.32
Compound (SMILES): CCN(CC(=O)NC(=O)NC1CCCCC1)Cc1nc(O)c2ccccc2n1
InChIKey: ACABFUSMARNGNL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.47, ALogP 2.32, HBA 6, HBD 3, PSA 107.45, QED 0.7
Compound (SMILES): CCc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1
InChIKey: ACIVJTXNWZWPJR-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 437.57, ALogP 2.75, HBA 9, HBD 2, PSA 104.29, QED 0.58
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3cccnc3)C(c3ccccc3)C2)cc1
InChIKey: WPCYCPURJWPBEF-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 357.41, ALogP 4.08, HBA 4, HBD 0, PSA 54.79, QED 0.71
Compound (SMILES): CCCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl
InChIKey: RHTKUNOPNDOKLV-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 298.19, ALogP 2.69, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): COC(=O)c1cc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc(C(=O)OC)c1
InChIKey: ZXZHEOQKBGLSEO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.26, ALogP 3.21, HBA 5, HBD 1, PSA 81.7, QED 0.37
Compound (SMILES): COC(=O)NNC(=O)COc1ccc(Br)c(C)c1
InChIKey: HHNBESWRQHJWLE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.14, ALogP 1.52, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CCNC(=O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: NZGRXZLRVINMCY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 332.43, ALogP 2.13, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): COc1ccc(C(=O)NC(C)c2cc(OC)c(OC)cc2Br)cc1
InChIKey: GLYJELLAALRDMJ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.27, ALogP 3.97, HBA 4, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): C[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(-c2cn([C@@H](C)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)nn1
InChIKey: QDYJUZRDCDGOMP-PMACEKPBSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 616.72, ALogP 1.82, HBA 12, HBD 0, PSA 161.12, QED 0.48
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CSc1nc(C)cc(C)c1C#N
InChIKey: WINVEZIECVRQCS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.46, ALogP 3.71, HBA 4, HBD 0, PSA 56.99, QED 0.75
Compound (SMILES): Cc1cccc(-c2nc(CN3CCCC(C(=O)NC4CCCCCC4)C3)c(C)o2)c1
InChIKey: OZPGNDYAYQWBDW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.57, ALogP 5.01, HBA 4, HBD 1, PSA 58.37, QED 0.71
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1ccc(F)cc1
InChIKey: PWLPIGBGDXRUFT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.43, ALogP 4.28, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CN(C)CCCN=C(S)N(Cc1cccs1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: ZZKMRWVHATZYFL-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 = 10 nM (pChEMBL 8)
Descriptors: MW 472.64, ALogP 4.01, HBA 7, HBD 2, PSA 70.42, QED 0.22
Compound (SMILES): COc1ccccc1CNc1ccc(N2CCOCC2)c(C(=O)O)c1
InChIKey: ZYZFOKYZKVSGEH-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 342.4, ALogP 2.84, HBA 5, HBD 2, PSA 71.03, QED 0.84
Compound (SMILES): CCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12
InChIKey: UJUJNKMGLMMAJO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.46, ALogP 3.32, HBA 7, HBD 1, PSA 89.25, QED 0.52
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)OCc3ccccc3)nc3ccsc3c2=O)CC1
InChIKey: MQMPQLMYYXBQKD-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 487.6, ALogP 4.09, HBA 9, HBD 0, PSA 90.73, QED 0.28
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc3nncc-3c(O)n2-c2ccc(C)c(Cl)c2)cc1OC
InChIKey: UWFYCGPULTWOTM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 514.01, ALogP 3.9, HBA 9, HBD 2, PSA 111.39, QED 0.26
Compound (SMILES): C=CCSc1n[nH]c(-c2ccccc2)n1
InChIKey: TWQFNUXVXFMLPV-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 217.3, ALogP 2.75, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCC(c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2ccc(OC)cc2nc1O
InChIKey: MQBHBJLOQVCJKS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.58, ALogP 5.19, HBA 9, HBD 1, PSA 102.33, QED 0.35
Compound (SMILES): Nc1n[nH]c(SCc2ccc(Cl)c(Cl)c2)n1
InChIKey: RXLFIXCVVZQTLP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.16, ALogP 2.99, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)NCc2ccccc2)CC1
InChIKey: AOTFSQYHJUPBAD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.4, ALogP 3.63, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C)c1
InChIKey: LQEODZPBILLORK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.37, ALogP 2.81, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)NCc1ccncc1
InChIKey: YFMCQVNVMWBPNR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 275.74, ALogP 3.37, HBA 2, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NCc2ccco2)cc1
InChIKey: FYROFDDOQGUHHL-RNXOBYDBSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 439.6, ALogP 4.11, HBA 5, HBD 2, PSA 68.95, QED 0.65
Compound (SMILES): COc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)c(OC)c1
InChIKey: ZDONHKORGLCCRW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 448.55, ALogP 2.83, HBA 7, HBD 2, PSA 109.86, QED 0.61
Compound (SMILES): Cc1cc(C)c(C)c(OCC(O)CN2CCN(c3ccccn3)CC2)c1.Cl
InChIKey: RXUAZHZRZYXAJC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.48, ALogP 2.57, HBA 5, HBD 1, PSA 48.83, QED 0.86
Compound (SMILES): Cc1ccnc2nc(C(=O)OCCOc3ccc(F)cc3)nn12
InChIKey: AUVAMKYGARUCMK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.29, ALogP 1.81, HBA 7, HBD 0, PSA 78.61, QED 0.53
Compound (SMILES): N=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1
InChIKey: BLSRPSJKONAWIR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.77, ALogP 0.89, HBA 4, HBD 2, PSA 82.49, QED 0.63
Compound (SMILES): Cc1ccc(CN(C)c2nc(-c3cccnc3)nc3ccccc23)o1
InChIKey: ZEADURGBYCHTOU-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 330.39, ALogP 4.23, HBA 5, HBD 0, PSA 55.05, QED 0.56
Compound (SMILES): COC(=O)c1cc2c(N)c(C(=O)c3ccccc3)sc2nc1C(OC)OC
InChIKey: BJSYLAWNHZRANK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.43, ALogP 3.19, HBA 8, HBD 1, PSA 100.74, QED 0.39
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)NCc3cccs3)CC2)n1
InChIKey: OCRNCYGDTMEUTA-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 330.46, ALogP 2.69, HBA 5, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-]
InChIKey: KICACNOHWYSQPY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.38, ALogP 3.7, HBA 5, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): COc1cc(NC(=O)c2ccno2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: CSZYYTNJILHNAA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.33, ALogP 4.21, HBA 5, HBD 2, PSA 93.46, QED 0.66
Compound (SMILES): CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccco5)cnc4c3cc2CO1
InChIKey: VAXQCCHSGBHNED-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 424.48, ALogP 2.77, HBA 8, HBD 1, PSA 99.25, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(CN3CCN(c4ncnc5ccccc45)CC3)c(C)o2)c(OC)c1
InChIKey: ZFZWTCOXZVMVOQ-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 445.52, ALogP 3.93, HBA 8, HBD 0, PSA 76.75, QED 0.44
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(O)n[nH]c1-c1ccccc1O
InChIKey: VGSXBRHHCXBQII-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.32, ALogP 2.9, HBA 5, HBD 3, PSA 112.28, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)/C(C#N)=C/C=C/c1ccco1
InChIKey: CZOVMIQBDMEBAA-JUIFMIJLSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.31, ALogP 3.39, HBA 4, HBD 1, PSA 75.26, QED 0.52
Compound (SMILES): COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: GYBJTZXRQMQZIB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.52, ALogP 4.14, HBA 7, HBD 3, PSA 122.31, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)CN1C(=O)C(=O)c2ccccc21)C(C)(C)C
InChIKey: WISIAUYUMJJHLD-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.45, ALogP 1.76, HBA 4, HBD 1, PSA 86.79, QED 0.81
Compound (SMILES): O=C(O)COc1ccc(C=NNC(=O)c2ccccc2Br)cc1
InChIKey: IDMAJPJOLBLADK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.19, ALogP 2.68, HBA 4, HBD 2, PSA 87.99, QED 0.6
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)n1C
InChIKey: LAHXPBCHYHQQEH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 300.38, ALogP 1.38, HBA 5, HBD 0, PSA 68.61, QED 0.79
Compound (SMILES): O=C(NCc1ccco1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: KRYJBCLCAPXDRS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.42, ALogP 2.38, HBA 4, HBD 1, PSA 79.62, QED 0.9
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(C(Cl)Cl)c3ccccc3n2)cc1
InChIKey: REJSIUIKZYMFQW-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 334.16, ALogP 4.68, HBA 4, HBD 0, PSA 68.92, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cc(C)n(C)n2)cc1
InChIKey: BDGPVSWGFCGJAL-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 369.47, ALogP 1.04, HBA 5, HBD 2, PSA 79.26, QED 0.8
Compound (SMILES): COc1ccc(-c2nc3ncccn3c2Br)cc1
InChIKey: UEGOTSZXKFZUFZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): CCOc1cc(-c2nc(-c3ccc(OC)cc3)no2)cc(OCC)c1OCC
InChIKey: BLQPXIARKNRUJJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.43, ALogP 4.61, HBA 7, HBD 0, PSA 75.84, QED 0.53
Compound (SMILES): CC(=O)c1cccc(NC(=O)NNC(=O)c2ccc3ccccc3c2)c1
InChIKey: YKXOYHWYFLNNFH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.37, ALogP 3.51, HBA 3, HBD 3, PSA 87.3, QED 0.5
Compound (SMILES): O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCCCCC1
InChIKey: QFJRDWXMHBRUST-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 390.48, ALogP 3.42, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCO)CC(C)O1
InChIKey: GQNLDNCVGRQHTN-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 365.43, ALogP -0.57, HBA 9, HBD 1, PSA 94.52, QED 0.76
Compound (SMILES): CC(=O)c1ccc(OC(=O)N(C)c2ccccc2)cc1
InChIKey: IKJBTSOZFZEFFG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.3, ALogP 3.52, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): N#Cc1ccccc1OCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: QFEBBMNSJPLGRF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.39, ALogP 1.06, HBA 7, HBD 0, PSA 113.08, QED 0.67
Compound (SMILES): CC(=O)c1ccc(-n2nnnc2SCC(=O)NC2CCCCC2)cc1
InChIKey: XIULNAYTMVWNAS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.46, ALogP 2.41, HBA 7, HBD 1, PSA 89.77, QED 0.63
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cc2cccc(OC)c2o1
InChIKey: BFNRLDJAXRLKKI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 435.51, ALogP 4.87, HBA 8, HBD 0, PSA 79.38, QED 0.21
Compound (SMILES): N#CC1=C(N)Oc2c(O)cc3ccccc3c2C1c1ccsc1
InChIKey: CSRKUFJIAPRYOO-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 320.37, ALogP 3.83, HBA 5, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): CC(=O)c1ccc(OC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1
InChIKey: GIDOEBVCMGTLIO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.38, ALogP 3.91, HBA 5, HBD 0, PSA 61.19, QED 0.41
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)NCc1c(F)cc(F)cc1F
InChIKey: ALIHKYQHSUEULO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.26, ALogP 2.6, HBA 3, HBD 1, PSA 59.31, QED 0.95
Compound (SMILES): CN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2c(F)cccc2s1.Cl
InChIKey: YBEJUUIUZCEYOV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 421.93, ALogP 4.45, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1nn(-c2ccccc2)ccc1=O
InChIKey: LVYBGEHCDOYCSO-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 458.37, ALogP 5.11, HBA 7, HBD 0, PSA 65.6, QED 0.38