lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc2c(C)c(O)ccc2c(=O)c1-c1nncn1-c1ccccc1
InChIKey: NRWAXYQTCRAKHU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.35, ALogP 3.36, HBA 6, HBD 1, PSA 81.15, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)C2COc3ccccc3O2)cc1C
InChIKey: UGTIOJRZPYFQRC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.33, ALogP 3.08, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1cc2c(n1-c1ccc(C(=O)NCCc3ccccc3)cc1)CCC(C)C2
InChIKey: JCZHMTRTWYQQNI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.51, ALogP 4.88, HBA 2, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): CCc1ccnc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: GJTRUSPGDTVEHA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.39, ALogP 2.46, HBA 4, HBD 2, PSA 88.16, QED 0.91
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)NCCCN3CCN(c4ccccc4)CC3)c(=O)c21
InChIKey: HQAAKLBWNBQSFF-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  2486.66 nM (pChEMBL 5.604000091552734)
Descriptors: MW 486.62, ALogP 3.09, HBA 7, HBD 1, PSA 75.4, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: GDVHLRPMSZRJHE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.43, ALogP 3.39, HBA 7, HBD 1, PSA 90.02, QED 0.55
Compound (SMILES): Cc1cccc(N2C(=O)N3[C@@H]4c5ccccc5OC[C@@H]4[C@@H](c4ccccc4)[C@@]3(C)C2=O)c1
InChIKey: SRCMJMZEAWKGPN-GZJGYMOFSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 424.5, ALogP 5.07, HBA 3, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): C=CCN1/C(=C2/SC(=S)N(C)C2=O)Sc2ccccc21
InChIKey: WNISNFSWMYOEBR-QBFSEMIESA-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 320.46, ALogP 3.44, HBA 5, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): CCO.CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(C)C(=O)O)cc12
InChIKey: RWSVXUGDQRYICL-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 354.36, ALogP 4.13, HBA 5, HBD 1, PSA 85.97, QED 0.67
Compound (SMILES): CC(C)CC1=NN2C(=N)/C(=C/c3c[nH]c4ccccc34)C(=O)N=C2S1
InChIKey: MFLNIGJUHNYFBE-STBHAXGISA-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 351.44, ALogP 3.83, HBA 4, HBD 2, PSA 84.67, QED 0.82
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3cccs3)C2)cc1
InChIKey: OOMLCPMDLZOWAS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.53, ALogP 3.05, HBA 6, HBD 2, PSA 116.14, QED 0.66
Compound (SMILES): Brc1ccc(OCc2n[nH]c(-c3ccccn3)n2)cc1
InChIKey: PGBIOSQIULJKPX-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.17, ALogP 3.21, HBA 4, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): COc1ccc(Oc2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccccc2)cc1
InChIKey: HLVDSCMIOCPKIZ-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 418.47, ALogP 4.78, HBA 6, HBD 0, PSA 78.38, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)c2c(NC(=O)c3ccccc3C)sc(C)c2C)cc1
InChIKey: ZEVHJGCNAARDML-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.48, ALogP 5.47, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1
InChIKey: ACUNJYOSWNSRDF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 546.67, ALogP 4.13, HBA 8, HBD 1, PSA 111.24, QED 0.32
Compound (SMILES): COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c1
InChIKey: JEMPIELHOMEPGX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 501.54, ALogP 1.7, HBA 9, HBD 3, PSA 158.29, QED 0.29
Compound (SMILES): C=CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)Nc3nc(-c4ccccc4)cs3)nnc12
InChIKey: FOPMPPVVVNBPHJ-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 488.6, ALogP 4.47, HBA 9, HBD 1, PSA 94.18, QED 0.27
Compound (SMILES): CC(C)Cc1nc(N2CCCCC2)c(C#N)c2c1CCC2
InChIKey: BQZUEMGPRHRGMG-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 283.42, ALogP 3.63, HBA 3, HBD 0, PSA 39.92, QED 0.85
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1
InChIKey: JNELHVARRDZWTP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 305.36, ALogP 2.7, HBA 4, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): Cc1ccccc1CN(C)C(=O)CNC(=O)c1ccc2ccccc2c1
InChIKey: OUKJGAWIOGKKPM-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 346.43, ALogP 3.54, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): COc1cc(OC)c(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc1OC
InChIKey: TZFYONWORNHKAK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.41, ALogP 2.52, HBA 7, HBD 0, PSA 77.27, QED 0.8
Compound (SMILES): O=C(NCc1ccco1)c1cccn2c(=O)c3sccc3nc12
InChIKey: QGZQSWBYYPVTNS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.35, ALogP 2.43, HBA 6, HBD 1, PSA 76.61, QED 0.63
Compound (SMILES): Cc1cc(C)cc(NC(=O)NCC(O)COc2ccc([N+](=O)[O-])cc2)c1
InChIKey: RWFYZLRFNRVSGO-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 359.38, ALogP 2.77, HBA 5, HBD 3, PSA 113.73, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: IFYSBYLSNRMCCS-SFHVURJKSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 341.41, ALogP 3.68, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): CCCN1CCN(C(S)=Nc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GXHFHNVWLWSBGA-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 308.41, ALogP 2.54, HBA 4, HBD 1, PSA 61.98, QED 0.31
Compound (SMILES): Cc1ccc(-c2ccc(O)nn2)cc1
InChIKey: LARMXWJBFDZFNL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 186.21, ALogP 2.16, HBA 3, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): OC(c1ccccn1)c1c[nH]c2ccccc12
InChIKey: XTNHYMXOUCGEHA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.26, ALogP 2.64, HBA 2, HBD 2, PSA 48.91, QED 0.7
Compound (SMILES): CSc1ccc(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIKey: PCWYXMXFJBTACH-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 347.43, ALogP 2.19, HBA 7, HBD 1, PSA 89.77, QED 0.71
Compound (SMILES): C=CCc1ccc(OCCCCN2CC(C)OC(C)C2)c(OC)c1.O=C(O)C(=O)O
InChIKey: SGHFQDGUTVHCKL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.47, ALogP 3.69, HBA 4, HBD 0, PSA 30.93, QED 0.51
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2[S+]3[O-])cc1
InChIKey: ANQPKJOERANPII-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 512.61, ALogP 5.43, HBA 3, HBD 1, PSA 72.47, QED 0.35
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cnc2sccn2c1=O
InChIKey: KNCKMHDXEZRJDU-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 315.35, ALogP 2.33, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCSc1nc2ccccc2o1
InChIKey: IRGFWIKXPSFKJO-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 338.39, ALogP 3.61, HBA 5, HBD 0, PSA 63.41, QED 0.4
Compound (SMILES): CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2)C1
InChIKey: MMZMIHLSHNDJEC-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 596.17, ALogP 4.2, HBA 6, HBD 1, PSA 113.09, QED 0.54
Compound (SMILES): COc1cccc(N2CCN(C3C(=O)c4ccccc4N3C(C)=O)CC2)c1
InChIKey: SJVZKBFHPIIXHW-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 365.43, ALogP 2.39, HBA 5, HBD 0, PSA 53.09, QED 0.84
Compound (SMILES): C=CCN=C(S)N1CCC(C(=O)c2ccc(OC)cc2)CC1
InChIKey: PBBXBCYFLZBTIC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.44, ALogP 3.06, HBA 3, HBD 1, PSA 41.9, QED 0.3
Compound (SMILES): O=C(CN1CCCc2ccccc21)NC(=O)NC1CCCCC1
InChIKey: VAJFORONYPCTOO-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 315.42, ALogP 2.6, HBA 3, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2c3ccccc3CC2C)c1
InChIKey: FZXHPQAAWVODAQ-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 420.53, ALogP 4.7, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(N3CCOCC3)c3nonc23)c(OC)c1
InChIKey: LYBDJIUGNNFQJA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.41, ALogP 2.72, HBA 8, HBD 2, PSA 110.98, QED 0.67
Compound (SMILES): O=C(NN1C(=O)c2ccccc2NC1c1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIKey: KYQKPQDQMLBKQB-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 389.37, ALogP 2.9, HBA 6, HBD 2, PSA 117.47, QED 0.52
Compound (SMILES): Cc1ccn2c(Nc3ccc(F)cc3)c(-c3ccc(C)o3)nc2c1
InChIKey: PJNHLEFEDGQOQX-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 321.36, ALogP 5.09, HBA 4, HBD 1, PSA 42.47, QED 0.57
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1C)N(C)CCO2
InChIKey: ZFKFSLIQQXKTOL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.46, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): COc1ccc(OCC(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1
InChIKey: SSYXEJIZLQNHRP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.5, ALogP 3.33, HBA 9, HBD 0, PSA 92.02, QED 0.53
Compound (SMILES): COCCSc1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1
InChIKey: ANASBTODQABXGO-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 401.54, ALogP 2.22, HBA 8, HBD 1, PSA 98.25, QED 0.37
Compound (SMILES): COC(=O)c1scc(C)c1N1C(=O)c2ccccc2C1=O
InChIKey: BKYBLQKUFHIREE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 301.32, ALogP 2.64, HBA 5, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): COCCCNC(=O)c1c(NC(=O)Cc2coc3cc(C)cc(C)c23)sc2c1CCCC2
InChIKey: XIVBMZJSEYVGBJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.59, ALogP 4.94, HBA 5, HBD 2, PSA 80.57, QED 0.47
Compound (SMILES): CCCCNC(=O)CSc1nnc(-c2ccco2)n1C
InChIKey: WHRDQZKTWQTFRP-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 294.38, ALogP 2.08, HBA 6, HBD 1, PSA 72.95, QED 0.63
Compound (SMILES): Cc1nc(-c2ccccc2)sc1CCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: DIYMQWLFHMPLMG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 423.49, ALogP 3.19, HBA 6, HBD 2, PSA 89.55, QED 0.62
Compound (SMILES): c1ccc(OCc2nnc3n2CCCCC3)cc1
InChIKey: XECMHUREYFJTSC-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 243.31, ALogP 2.58, HBA 4, HBD 0, PSA 39.94, QED 0.83
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
InChIKey: AXPGDOZZVUPAER-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.36, ALogP 2.91, HBA 4, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIKey: WBLRFLZQOCBAQR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.52, ALogP 3.48, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCn1c2ccccc2c2cc(CC(N)=O)ccc21
InChIKey: FMDDPOAYCIIAPA-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 252.32, ALogP 2.84, HBA 2, HBD 1, PSA 48.02, QED 0.77
Compound (SMILES): O=C(O)c1cc(NC(=O)C2CCCO2)cc(NC(=O)C2CCCO2)c1
InChIKey: LFGPDNXHZZBXRT-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 348.36, ALogP 1.62, HBA 5, HBD 3, PSA 113.96, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3cccn3C)nc2c1
InChIKey: FYMYGSOTHRJTBZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 254.29, ALogP 2.53, HBA 3, HBD 2, PSA 62.71, QED 0.74
Compound (SMILES): O=C(Oc1cc(=O)n2ccccc2n1)c1ccccc1
InChIKey: PEBIBWVFVFOZCA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.26, ALogP 1.91, HBA 5, HBD 0, PSA 60.67, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(OCc3cc(=O)n4c(C)csc4n3)cc2)cc1
InChIKey: ZZXXFQSJMKOYGB-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 405.48, ALogP 4.2, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)cc1
InChIKey: JOKDCROVCPURHX-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 396.42, ALogP 4.3, HBA 5, HBD 1, PSA 80.49, QED 0.71
Compound (SMILES): Cc1ccc(CN(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: MVFGHMKKDQXDPT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 501.63, ALogP 4.87, HBA 5, HBD 1, PSA 75.02, QED 0.48
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: XVQKIHDYKUASQC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.49, ALogP 2.21, HBA 4, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): CC(C)Cc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: OPTOQRJCGHEWBK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.85, ALogP 3.19, HBA 5, HBD 1, PSA 71.95, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1S(N)(=O)=O
InChIKey: ACDWCGHQVNGKOM-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 439.54, ALogP 2.98, HBA 5, HBD 2, PSA 101.73, QED 0.53
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: KIMPDKVUXNPOBG-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 489.58, ALogP 3.56, HBA 6, HBD 3, PSA 130.67, QED 0.44
Compound (SMILES): CCCCC(NC(C)=O)c1nc2ccccc2[nH]1
InChIKey: VLULDFKKUDHYHH-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 245.33, ALogP 2.93, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): C=CC[C@H](CC(=O)NCCO)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1
InChIKey: YNWODTIFHQYHAP-USZFVNFHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 510.61, ALogP 3.65, HBA 5, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): N#Cc1ccc(-c2cccnc2)nc1SCc1ccc(Cl)cc1Cl
InChIKey: GIFPQFCSKQJKRC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.28, ALogP 5.61, HBA 4, HBD 0, PSA 49.57, QED 0.56
Compound (SMILES): Cc1ccc(Cn2c(C)c3cnn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c(=O)c3c2C)cc1
InChIKey: ZRSFTHSFMDCJEW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.58, ALogP 3.66, HBA 6, HBD 0, PSA 63.37, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1
InChIKey: IYVFNCXLSBIZBV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.57, ALogP 4.24, HBA 7, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): Fc1cccc(CSc2ncnc3c2oc2ccccc23)c1
InChIKey: JNOVSMUYAXWARW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 310.35, ALogP 4.81, HBA 4, HBD 0, PSA 38.92, QED 0.4
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1cccc(OC)c1
InChIKey: UQADXVWCUGZJBP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 3.61, HBA 5, HBD 2, PSA 89.65, QED 0.65
Compound (SMILES): O=C(OCC1CC(c2ccccc2)=NO1)c1ccc(Br)cc1
InChIKey: KNYTVNBFYLKVNJ-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.21, ALogP 3.8, HBA 4, HBD 0, PSA 47.89, QED 0.78
Compound (SMILES): CCOC(=O)C(NCCc1ccccc1)(NC(C)=O)C(F)(F)F
InChIKey: YNFNHMQHWOZSAK-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 = 1000000 nM (pChEMBL 3)
Descriptors: MW 332.32, ALogP 1.78, HBA 4, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): Cc1nc(SCC(=O)O)c(C#N)c2c1CCCC2
InChIKey: LWWZLNVHDFYGAS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.33, ALogP 2.32, HBA 4, HBD 1, PSA 73.98, QED 0.85
Compound (SMILES): Cc1cc2ncn(C(=O)c3c(-c4ccccc4)noc3C)c2cc1C
InChIKey: YBVBVVFVNKLFOQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 4.31, HBA 5, HBD 0, PSA 60.92, QED 0.55
Compound (SMILES): CN1/C(=C\C(=O)CSc2cccc[n+]2[O-])C(C)(C)c2ccccc21
InChIKey: QDLHSHVOVZFRED-ATVHPVEESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.45, ALogP 3.29, HBA 4, HBD 0, PSA 47.25, QED 0.37
Compound (SMILES): Cc1cc(C(=O)CN2CCN(C3CCS(=O)(=O)C3)CC2)c(C)n1CCc1ccc(F)cc1
InChIKey: VFWCLMHRGYLWDD-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 461.6, ALogP 2.47, HBA 6, HBD 0, PSA 62.62, QED 0.59
Compound (SMILES): CC(C)Sc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)n1
InChIKey: XFVIKHZWOJLGIU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.95, ALogP 5.88, HBA 6, HBD 2, PSA 97.12, QED 0.27
Compound (SMILES): Cc1csc(SC(C)C(=O)NCC2CCCCC2)n1
InChIKey: BSDGKYXGTMXDCW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.48, ALogP 3.63, HBA 4, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(C1=NN[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12)C(c1ccccc1)c1ccccc1
InChIKey: LCVHSTJDFPPEGS-IRLDBZIGSA-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 427.44, ALogP 3.04, HBA 5, HBD 1, PSA 78.84, QED 0.64
Compound (SMILES): CCOc1ccccc1CNC(=O)CCCn1nc(C)c2sc3ccccc3c2c1=O
InChIKey: DDCRRHUGKCTKML-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 435.55, ALogP 4.41, HBA 6, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): O=c1c2ccccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccccc1
InChIKey: XTFHFWWOXSNNBS-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.83, ALogP 4.05, HBA 4, HBD 0, PSA 44, QED 0.52
Compound (SMILES): CC(C)(C)Nc1nc(Cl)nc(NCc2ccccc2)n1
InChIKey: FGSWOHQRNTZAFG-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 291.79, ALogP 3.35, HBA 5, HBD 2, PSA 62.73, QED 0.9
Compound (SMILES): COc1cccc(C2CC(c3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2S(C)(=O)=O)c1OC
InChIKey: UJXSFYFASSWSEQ-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 538.03, ALogP 5.39, HBA 7, HBD 1, PSA 101.32, QED 0.35
Compound (SMILES): O=C(NC1CCCCCC1)c1c(O)nc2ccccc2c1O
InChIKey: IVNABZUAENFULV-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.36, ALogP 3.1, HBA 4, HBD 3, PSA 82.45, QED 0.74
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cccc(C#N)c1
InChIKey: VANMDSWCWGSCCY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 372.45, ALogP 2.32, HBA 5, HBD 1, PSA 95.2, QED 0.89
Compound (SMILES): O=C(c1cccs1)N1CCc2ccccc2C1
InChIKey: LDPPWKSSXULXNJ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.33, ALogP 2.95, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2sc(Cl)nc2-c2ccccc2)c1
InChIKey: RULHBONDVPYBDS-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.85, ALogP 5.33, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CC1(C)Cc2cccc(OCC(=O)NCc3ccccc3F)c2O1
InChIKey: CBVBPAZSFVWISA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 329.37, ALogP 3.23, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1c(OC(C)=O)ccc(/C=C/c2ccc3cccc(OC)c3n2)c1[N+](=O)[O-]
InChIKey: NPNIIPQOOKFRRG-DHZHZOJOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.38, ALogP 4.26, HBA 7, HBD 0, PSA 100.79, QED 0.27
Compound (SMILES): COc1cccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)c1
InChIKey: CSJIYRLKMRZPSR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 489.55, ALogP 1.02, HBA 7, HBD 1, PSA 122.32, QED 0.55
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1ccc(Cl)cc1
InChIKey: OMVBRPANJTYVJZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.89, ALogP 3.6, HBA 5, HBD 1, PSA 50.26, QED 0.7
Compound (SMILES): CCc1c(C#N)c(SCc2c(C)noc2C)nc2c1C(=O)CC(C)(C)C2
InChIKey: KWLXUCWSOPMBFC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.49, ALogP 4.57, HBA 6, HBD 0, PSA 79.78, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(N)NC1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1
InChIKey: BWYRPRZTCGCYPG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.98, ALogP 4.86, HBA 7, HBD 2, PSA 95.17, QED 0.44