lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccco3)CC2=O)CC1
InChIKey: DTMDHBQJFPMOSC-ICFOKQHNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.55, ALogP 1.45, HBA 6, HBD 2, PSA 77.82, QED 0.23
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CSC2c2ccccn2)c1
InChIKey: XYSPTRWGLBHLLF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 284.38, ALogP 3.48, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2C2CC2)cc1
InChIKey: NEPJNFCWMJQQQM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 467.55, ALogP 3.37, HBA 6, HBD 1, PSA 88.18, QED 0.47
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)OC)c(N)c12
InChIKey: SZGVOSLMLBHQDE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 266.32, ALogP 2.12, HBA 6, HBD 1, PSA 74.44, QED 0.86
Compound (SMILES): C[C@]12CCC3c4ccc(OCC(=O)O)cc4CCC3C1CCC2=O
InChIKey: XSDCLHQDGODZPZ-ZHHSLPHTSA-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 328.41, ALogP 3.58, HBA 3, HBD 1, PSA 63.6, QED 0.92
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(CC(=O)CSc3ccc(Cl)cc3)n2)c1
InChIKey: VSBDFZOVIPJCMJ-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 399.91, ALogP 4.06, HBA 7, HBD 2, PSA 93.79, QED 0.58
Compound (SMILES): O=C(NCCc1ccccn1)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIKey: NQLXMRGRGKGJHC-CYVLTUHYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.4, ALogP 2.8, HBA 4, HBD 2, PSA 84.23, QED 0.63
Compound (SMILES): Br.CCn1c(=N)n(CC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: RCULCZVRFBTYJR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.47, ALogP 3.73, HBA 4, HBD 1, PSA 50.78, QED 0.91
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCN(c4nc5ccccc5s4)CC3)C2=O)cc1
InChIKey: ZWHRMMUURXOJKE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.51, ALogP 2.76, HBA 7, HBD 0, PSA 65.98, QED 0.6
Compound (SMILES): Clc1ccc(Nc2c(-c3ccccc3Cl)nc3ccc(Cl)cn23)cc1
InChIKey: KFIMCEDQTOWVCT-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 388.69, ALogP 6.71, HBA 3, HBD 1, PSA 29.33, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N(C)C
InChIKey: RUUBTXZWNKGAHQ-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 459.48, ALogP 1.02, HBA 7, HBD 1, PSA 130.16, QED 0.48
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)OC(C)C2)c1
InChIKey: VFZBSUCPYPGXMJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.56, ALogP 3.9, HBA 7, HBD 0, PSA 96.18, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc(C#N)c(NC3CCCCC3)o2)cc(OC)c1OC
InChIKey: WLGKPXCDZMJVQS-MDZDMXLPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.45, ALogP 4.49, HBA 7, HBD 1, PSA 89.54, QED 0.75
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C2\N(C)c3ccccc3C2(C)C)SC1=S
InChIKey: ICCYRAKGFFQZQU-LSQIQBGYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.56, ALogP 4.84, HBA 4, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2csc(Nc3nc(S)nc4ccccc34)n2)CC1
InChIKey: AMDBYMRCWKUTGJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 511.08, ALogP 4.97, HBA 8, HBD 2, PSA 74.25, QED 0.29
Compound (SMILES): Cc1ccccc1Cn1ccc(-c2ccc3c(c2)OCO3)n1
InChIKey: UUVULZXBTFNMMT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 292.34, ALogP 3.64, HBA 4, HBD 0, PSA 36.28, QED 0.74
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCCCC2)n3C)c1
InChIKey: OWHDVIBZBONORH-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 448.61, ALogP 5.05, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: JIOZHSSMPMWZQB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 235.24, ALogP 0.89, HBA 4, HBD 0, PSA 48, QED 0.72
Compound (SMILES): Oc1ccc(Cl)cc1C1=Nc2ccccc2N=C(c2cccc(Br)c2)C1
InChIKey: SDYZJDJJRGTGDP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 425.71, ALogP 6.45, HBA 3, HBD 1, PSA 44.95, QED 0.5
Compound (SMILES): FC(F)(F)c1cnc(NN=C(S)Nc2ccc(Cl)cc2)c(Cl)c1
InChIKey: KQXXVDFKCXFPEI-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 381.21, ALogP 5.13, HBA 3, HBD 3, PSA 49.31, QED 0.3
Compound (SMILES): Cc1ccc2nc(-c3ccc(N4C(=O)CC(N5CCN(CCO)CC5)C4=O)cc3)sc2c1
InChIKey: SMSNAXGJBCDNLY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.56, ALogP 2.51, HBA 7, HBD 1, PSA 76.98, QED 0.6
Compound (SMILES): CCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: GDPVJQARGAXYQT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 251.27, ALogP 2.55, HBA 5, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): CC(=O)c1ccc(NC(=O)Cn2c3ncccc3c(=O)n2-c2ccc(C)cc2)cc1
InChIKey: CDZUNKJPKVRLET-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 400.44, ALogP 3.34, HBA 6, HBD 1, PSA 85.99, QED 0.52
Compound (SMILES): O=C(COc1ccccc1F)OCC(=O)N1CCc2ccccc21
InChIKey: BOSQUOKWQCGWEK-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 329.33, ALogP 2.34, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCN3C(S)=NC(C)(C)CC3C)CC2)cc1
InChIKey: DMVUPBJPKUEZLM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.58, ALogP 2.89, HBA 5, HBD 1, PSA 48.38, QED 0.77
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccn2)CC1
InChIKey: FDPLUDGOZHRSSO-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 471.54, ALogP 1.12, HBA 8, HBD 0, PSA 108.96, QED 0.55
Compound (SMILES): CCCCN(C)C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S+]2[O-]
InChIKey: JRPDBPGDYNOSCZ-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 481.02, ALogP 5.54, HBA 3, HBD 0, PSA 63.68, QED 0.43
Compound (SMILES): CN(C(=O)c1cc(C(=O)N(C)c2ccccc2)cc([N+](=O)[O-])c1)c1ccccc1
InChIKey: PPMZTGKRXCZIRO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.41, ALogP 4.15, HBA 4, HBD 0, PSA 83.76, QED 0.48
Compound (SMILES): Cc1nn2c(-c3cccc(NC(=O)c4ccccc4)c3)nnc2c2ccccc12
InChIKey: MVLPQPXVWSLBMN-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 379.42, ALogP 4.51, HBA 5, HBD 1, PSA 72.18, QED 0.5
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(SC)nc3sc4c(c23)CCCC4)c1N
InChIKey: VCSQRCUOVCZFKS-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 389.51, ALogP 3.24, HBA 9, HBD 1, PSA 95.92, QED 0.42
Compound (SMILES): Cl.OCCNCCNCc1ccc(-c2ccccc2)cc1
InChIKey: CEPGMEIIRMPPQV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.38, ALogP 2.03, HBA 3, HBD 3, PSA 44.29, QED 0.64
Compound (SMILES): Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(=O)(=O)c1ccccc1
InChIKey: PVJKJZYVTLWUOB-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 503.58, ALogP 4.35, HBA 5, HBD 2, PSA 108.72, QED 0.35
Compound (SMILES): CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1
InChIKey: FGYDDKFMZJNEHB-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 323.4, ALogP 4.95, HBA 4, HBD 0, PSA 58.74, QED 0.59
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccccc2C)CC1
InChIKey: IDRJHSYTAUXATE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.48, ALogP 2.43, HBA 6, HBD 0, PSA 72.91, QED 0.54
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCc1ccncc1
InChIKey: HBXRACKSGHVZEI-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  35853 nM (pChEMBL 4.445000171661377)
Descriptors: MW 350.37, ALogP 2.37, HBA 5, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): CC(C)Cn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc21
InChIKey: SSPATQOILRIMTM-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 401.49, ALogP 1.65, HBA 9, HBD 1, PSA 104.91, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc3ncc4c(n3n2)-c2cc(F)ccc2OC4)cc1
InChIKey: BZXFQKLWVOSGOD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.35, ALogP 4.4, HBA 4, HBD 0, PSA 39.42, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C(S)=NC1(CCCC1)C2
InChIKey: YSGDHIIQUUQLIY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.39, ALogP 3.25, HBA 3, HBD 1, PSA 30.82, QED 0.84
Compound (SMILES): Cc1ccc(OCc2nc(C#N)c(N3CCCC3)o2)cc1
InChIKey: ZVCRBIIMMNRWKA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.33, ALogP 3.03, HBA 5, HBD 0, PSA 62.29, QED 0.86
Compound (SMILES): CCOc1ccc(-n2c(SCc3nc(-c4ccc(OC)cc4)no3)nnc2-c2ccncc2)cc1
InChIKey: NBISXOSUCKEWEA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 486.56, ALogP 5.08, HBA 10, HBD 0, PSA 100.98, QED 0.26
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: DNIYSTOLEMJBHT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 314.37, ALogP 2.58, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cc(C)ccc1OC
InChIKey: GERXATKAIZSRGG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.55, ALogP 3, HBA 9, HBD 2, PSA 116.6, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C(C(=O)C13CC4CC(CC(C4)C1)C3)C2(C#N)C#N
InChIKey: ZURROFZOBKEEGP-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.5, ALogP 3.67, HBA 5, HBD 0, PSA 94.19, QED 0.73
Compound (SMILES): COc1ccccc1Oc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: QGMGWCNBWUGALZ-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 362.45, ALogP 2.42, HBA 5, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): CCOC(=O)c1cn(CC(=O)Nc2cccc(Cl)c2C)nn1
InChIKey: TVCURANEQJNIPI-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 322.75, ALogP 2.06, HBA 6, HBD 1, PSA 86.11, QED 0.85
Compound (SMILES): COc1cc(-c2ccno2)ccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: SJUPRTRCENPURL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.46, ALogP 3, HBA 6, HBD 0, PSA 75.88, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: AUUHSMWEBVYXEI-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 507.6, ALogP 3.62, HBA 8, HBD 1, PSA 105.9, QED 0.39
Compound (SMILES): Cc1ccc(Cl)cc1NS(=O)(=O)c1c(C)nc(O)nc1O
InChIKey: DPFGMTPQNICBPM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.77, ALogP 1.96, HBA 6, HBD 3, PSA 112.41, QED 0.79
Compound (SMILES): Cc1ccc2c(C)nc(Nc3nc(O)cc(CSc4nnc(C)s4)n3)nc2c1
InChIKey: OCULECIKOMLOOC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.52, ALogP 3.94, HBA 10, HBD 2, PSA 109.6, QED 0.47
Compound (SMILES): N=C1/C(=C\c2ccc(O)cc2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN12
InChIKey: BRDPHEIXJFRQCD-KPZJPCGCSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  14220 nM (pChEMBL 4.8470001220703125)
Descriptors: MW 397.46, ALogP 2.41, HBA 6, HBD 2, PSA 109.42, QED 0.76
Compound (SMILES): Cc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NC1CCCCC1
InChIKey: UBSAPPJHSXLYIG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.47, ALogP 3.88, HBA 4, HBD 1, PSA 72.2, QED 0.91
Compound (SMILES): COCCn1c(N)c(N(Cc2ccccc2)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O
InChIKey: PKTLRZMXSNVZLQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 527.6, ALogP 1.68, HBA 9, HBD 3, PSA 148.75, QED 0.32
Compound (SMILES): Cc1nn(-c2ccc(C(=O)O)cc2)c(C)c1Oc1ccccc1O.O=S(=O)(O)O
InChIKey: HBBQUCDRLCBJGU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.34, ALogP 3.69, HBA 5, HBD 2, PSA 84.58, QED 0.76
Compound (SMILES): CCn1c(SCC(=O)NCc2ccccc2)nnc1C(CO)NC(=O)c1ccccc1
InChIKey: UGBBHIOKRMWMMS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.54, ALogP 2.17, HBA 7, HBD 3, PSA 109.14, QED 0.42
Compound (SMILES): N#CC1=C(SCC(=O)c2ccc(Cl)cc2)N=C2CCCC(O)=C2C1c1ccco1
InChIKey: YBZOERGIPNAFGS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.91, ALogP 5.82, HBA 6, HBD 1, PSA 86.59, QED 0.61
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)Nc3ccccc3Br)c(N)c12
InChIKey: HCDPAKFNGMSXQG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 406.31, ALogP 4.35, HBA 5, HBD 2, PSA 77.24, QED 0.68
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1ccc(O)cc1
InChIKey: MUQWGZQINSEKMQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.82, ALogP 3.92, HBA 4, HBD 3, PSA 91.56, QED 0.6
Compound (SMILES): O=C(NCc1cccc(F)c1)c1ccccc1NC(=O)c1nsc2ccccc12
InChIKey: ZWSLJIFYDPKRSQ-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 405.45, ALogP 4.62, HBA 4, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)nc1
InChIKey: DVKOWYTZLCHFCH-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 440.43, ALogP 3.01, HBA 8, HBD 0, PSA 75.86, QED 0.48
Compound (SMILES): COc1cccc(C(=O)Oc2cc(C)nc(O)c2[N+](=O)[O-])c1OC
InChIKey: SCUIVFOLLSWEAJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.28, ALogP 2.24, HBA 8, HBD 1, PSA 121.02, QED 0.5
Compound (SMILES): CCOC(=O)c1cn(CC)c2cc(F)c(F)cc2c1=O
InChIKey: CHBYWZMBAWPPHO-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 281.26, ALogP 2.48, HBA 4, HBD 0, PSA 48.3, QED 0.81
Compound (SMILES): CC(Sc1nnc(-c2cccnc2)o1)C(=O)NC1CCCC1
InChIKey: NLGQNOBQQOWUCW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.4, ALogP 2.67, HBA 6, HBD 1, PSA 80.91, QED 0.85
Compound (SMILES): CCOc1ccccc1N1CN(Cc2ccccc2)CN=C1S
InChIKey: TVJXPRFJPOXPQN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.45, ALogP 3.61, HBA 4, HBD 1, PSA 28.07, QED 0.85
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2nn(C)cc2[N+](=O)[O-])sc(C)c1C
InChIKey: OZSDHSHUMMQUGA-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 352.37, ALogP 2.44, HBA 8, HBD 1, PSA 116.36, QED 0.5
Compound (SMILES): Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)c1
InChIKey: WOOFGQGFTALBIW-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 443.53, ALogP 2.01, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): CC1=CCP(=O)(c2ccccc2)C1
InChIKey: DBZGWWBWDYGSRA-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 192.2, ALogP 2.63, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): COc1ccccc1C1C(C#N)=C(N)Oc2c1oc(CO)cc2=O
InChIKey: RPBBBSCVSPNVAX-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 326.31, ALogP 1.36, HBA 7, HBD 2, PSA 118.71, QED 0.87
Compound (SMILES): Cc1nnc2c3ccccc3c(-c3ccccc3)nn12
InChIKey: QPXMSMPFOPOBCW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.3, ALogP 3.25, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(NP(C)(=O)Oc2ccc(F)cc2)cc1
InChIKey: WQCGUGTWPGEYCJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.29, ALogP 4.32, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): O=C(O)c1cc(NC(=O)c2cccc(F)c2)cc(NC(=O)c2cccc(F)c2)c1
InChIKey: LIYFWYQRPSICTF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.35, ALogP 4.17, HBA 3, HBD 3, PSA 95.5, QED 0.6
Compound (SMILES): O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(F)cc2)c1
InChIKey: QIXNMQSHWHXNNL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.86, ALogP 4.57, HBA 3, HBD 1, PSA 74.68, QED 0.63
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIKey: KOYMQCUGJBHBDP-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 463.53, ALogP 2.65, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: BXDCMNUEFXIVKM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.48, ALogP 2.38, HBA 8, HBD 0, PSA 108.21, QED 0.29
Compound (SMILES): CCN(CC)Cc1c(-c2ccccc2)nc2ccc(C)cc2c1O
InChIKey: HOLCPRQGNSGEQN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.44, ALogP 4.76, HBA 3, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NN=C1CCCCCCC1
InChIKey: GJHXHLDGHWPLAN-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 458.54, ALogP 4.01, HBA 6, HBD 1, PSA 121.98, QED 0.5
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccncc2)C1c1cccc(O)c1)c1ccc2c(c1)OCCO2
InChIKey: YVGYZAOBQLNPJB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.44, ALogP 3.34, HBA 7, HBD 2, PSA 109.19, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2c[nH]c3ccccc23)cc1
InChIKey: ZELAMDKWZRTVDS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.56, ALogP 3.95, HBA 7, HBD 2, PSA 105.56, QED 0.28
Compound (SMILES): COCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(CSC)o1)CC2
InChIKey: APPZGNPVLGERKI-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 388.49, ALogP 3.32, HBA 5, HBD 1, PSA 71.78, QED 0.79
Compound (SMILES): COc1cc(CNc2ccccc2SC)cc(OC)c1OC
InChIKey: UPUYLMIOQYRHBQ-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 319.43, ALogP 4.05, HBA 5, HBD 1, PSA 39.72, QED 0.78
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIKey: WPJTZCLHFWRBBC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.28, ALogP 3.52, HBA 3, HBD 1, PSA 55.17, QED 0.66
Compound (SMILES): CCOC(=O)CNC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O
InChIKey: XKBBAWYKZUDUQN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.46, ALogP 1.16, HBA 8, HBD 1, PSA 101.32, QED 0.57
Compound (SMILES): O=C(COCc1cc(-c2ccco2)on1)NC1CCCCC1
InChIKey: LQTDMSSNAILJEY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.35, ALogP 2.9, HBA 5, HBD 1, PSA 77.5, QED 0.89
Compound (SMILES): c1cncc(C(c2nnnn2C2CCCCC2)N2CCCCC2)c1
InChIKey: AOSUBLAVBQWAMH-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 326.45, ALogP 3.15, HBA 6, HBD 0, PSA 59.73, QED 0.86
Compound (SMILES): CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCC(C)c4ccccc4)CC3)ccc21
InChIKey: CRLWYBOQNXNHKE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 453.61, ALogP 3.98, HBA 4, HBD 1, PSA 71.41, QED 0.59
Compound (SMILES): Clc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)c1
InChIKey: CFGNRLRSPNPFQP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.91, ALogP 5.41, HBA 6, HBD 1, PSA 72.53, QED 0.37
Compound (SMILES): COc1ccccc1NC(=O)c1cc(C)oc1C
InChIKey: FNDTYKOFSMEKLS-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 245.28, ALogP 3.16, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): CC1CCCC(C)N1C(=O)COC(=O)c1cccnc1O
InChIKey: KAHSGEOGIIFLSC-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 292.34, ALogP 1.73, HBA 5, HBD 1, PSA 79.73, QED 0.86
Compound (SMILES): COc1ccccc1CN1CCN(Cc2nc(Cc3ccccc3)no2)CC1
InChIKey: IXGOOWDZKPQPTH-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 378.48, ALogP 2.99, HBA 6, HBD 0, PSA 54.63, QED 0.63
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(Br)o2)c1)c1ccccc1
InChIKey: IFOCTWWUPVOGDT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 385.22, ALogP 4.55, HBA 3, HBD 2, PSA 71.34, QED 0.69
Compound (SMILES): CCOC(=O)CSc1nc(=O)n2ccc(C)cc2n1
InChIKey: SRGFSWZGHGYHPW-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 279.32, ALogP 1.05, HBA 7, HBD 0, PSA 73.56, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)/C(=C/c1cccc(O)c1)c1nc2ccccc2s1
InChIKey: WLIAEGLNJRYXSH-AQTBWJFISA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.89, ALogP 5.83, HBA 4, HBD 2, PSA 62.22, QED 0.42