lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1N1C(=O)C2C3CCC(O3)C2C1=O
InChIKey: WPFYQSJKOJNEMK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 257.29, ALogP 1.66, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1OC
InChIKey: KLUXBIKJOBTKKH-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 310.35, ALogP 3.05, HBA 5, HBD 1, PSA 56.51, QED 0.79
Compound (SMILES): CCOC(=O)c1sc2nc3c(SCC(=O)O)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C
InChIKey: OIRPHUSVXRQJFQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 516.53, ALogP 3.65, HBA 10, HBD 2, PSA 135.27, QED 0.21
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nnc(SCCNCCO)n2-c2ccc(F)cc2)c1.O=C(O)C(=O)O
InChIKey: XBUHUOXOMSIVLE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.58, ALogP 2, HBA 8, HBD 2, PSA 100.35, QED 0.35
Compound (SMILES): COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2cccnc21
InChIKey: WTUZQWUUIQKMOL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.49, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.61
Compound (SMILES): C=CCn1c(SCc2nc(O)c3ccccc3n2)nnc1-c1cc2cc(Cl)ccc2o1
InChIKey: GVEJYMKBBLLBFM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 449.92, ALogP 5.47, HBA 8, HBD 1, PSA 89.86, QED 0.27
Compound (SMILES): CCCSc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIKey: BALAHVNQVVLSRE-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6804 nM (pChEMBL 5.170000076293945)
Descriptors: MW 299.44, ALogP 4.25, HBA 4, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): CN1CCN(C(S)=Nc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: YMHXBLYNWADRDL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.45, ALogP 3.64, HBA 3, HBD 1, PSA 28.07, QED 0.53
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1
InChIKey: VBMLMXYGWJKDAC-RMKNXTFCSA-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 379.5, ALogP 3.27, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CCC1=NC(c2ccccc2Cl)N(O)C1(C)C
InChIKey: BUIRTXSLMZIEIN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.75, ALogP 3.67, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): CCCC(c1nnnn1Cc1ccco1)N1CCN(c2ccccc2)CC1.Cl
InChIKey: RHKRRZALLCAHTA-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 366.47, ALogP 2.98, HBA 7, HBD 0, PSA 63.22, QED 0.64
Compound (SMILES): O=C(CN1CCCCCCC1)NC(=O)NC1CCCCC1
InChIKey: VARLEUJKKVLFQO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.43, ALogP 2.41, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)C(C)N1CCOCC1
InChIKey: OZXJRYIPSBLOOT-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 331.37, ALogP 1.61, HBA 5, HBD 2, PSA 83.66, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)N(Cc2ccccc2)c2ccccn2)cc1OC
InChIKey: ZWMITDFPRLIWAL-WYMLVPIESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.44, ALogP 4.35, HBA 4, HBD 0, PSA 51.66, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)c(OC)c3)n2)cc1OC
InChIKey: OBXGFAOTEHBATK-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 437.45, ALogP 3.62, HBA 7, HBD 2, PSA 108.01, QED 0.55
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2)cccc1[N+](=O)[O-]
InChIKey: LLUMMGGWVZOTLX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.28, ALogP 3.55, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): Cc1ccc2c(CN3CCN(C(=O)c4ccco4)CC3)cc(=O)oc2c1C
InChIKey: CTOOTTYUJXXPLA-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 366.42, ALogP 2.96, HBA 5, HBD 0, PSA 66.9, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: DVCZEZZEYJMEGW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.48, ALogP 4.77, HBA 5, HBD 0, PSA 41.49, QED 0.48
Compound (SMILES): CC1OC(Oc2ccc3ccc(=O)oc3c2-c2c(O)ccc3cc(Oc4ccc5ccc(=O)oc5c4)c(=O)oc23)C(O)C(O)C1O
InChIKey: IKMYHRZEPWIULH-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 628.54, ALogP 3.38, HBA 13, HBD 4, PSA 199.24, QED 0.2
Compound (SMILES): C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1
InChIKey: ARMXJNDGDDUXOV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.97, ALogP 5.89, HBA 7, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIKey: WWRMTCUARDXEIK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.31, ALogP 4.18, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): O=C(COC(=O)c1cc[n+]([O-])cc1)NCCc1ccc(Cl)cc1Cl
InChIKey: AGAZPUIIICAUIR-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 369.2, ALogP 2.14, HBA 4, HBD 1, PSA 82.34, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(C2=Nc3cccc4cccc2c34)CC1
InChIKey: XSZIDHPMMBQQAH-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 309.37, ALogP 3.01, HBA 4, HBD 0, PSA 45.14, QED 0.81
Compound (SMILES): O=C(NCC(=O)N(CCc1ccccc1)C(C(=O)NC1CCCCC1)c1ccncc1)c1ccco1
InChIKey: WDNVGMPEQMKLAU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.59, ALogP 3.67, HBA 5, HBD 2, PSA 104.54, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1
InChIKey: ORGQCORWSNJSAD-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 486.53, ALogP 3.52, HBA 7, HBD 1, PSA 106.3, QED 0.39
Compound (SMILES): Fc1ccc(-c2nnc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)o2)cc1
InChIKey: FYWMFAYWSDLBRO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.38, ALogP 3.95, HBA 9, HBD 0, PSA 96.3, QED 0.46
Compound (SMILES): Cc1cccc(CSCCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: AMYCHEYIZMNTCL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 4.19, HBA 5, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): CCN1CCN(C(S)=Nc2cc(C(=O)OC)ccc2C(=O)OC)CC1
InChIKey: LNYORWBKWKWCQM-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 365.46, ALogP 1.81, HBA 6, HBD 1, PSA 71.44, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NC3CCCCCCC3)nc(=O)n1CC2
InChIKey: QPWXXERDEUSDEZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.49, ALogP 4.01, HBA 6, HBD 1, PSA 65.38, QED 0.86
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: YVOVUGFRPBVYCL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.9, ALogP 2.7, HBA 4, HBD 3, PSA 93.78, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(F)cc3)nc12
InChIKey: RNFYCJZPOXKMAB-UXBLZVDNSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.29, ALogP 4.45, HBA 3, HBD 0, PSA 56.03, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)NS(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: QMXFWKGGHQEDMZ-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 363.83, ALogP 3.22, HBA 3, HBD 3, PSA 91.06, QED 0.66
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCSC1)c1ccccc1
InChIKey: SFWFOEULWVNPCK-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 309.39, ALogP 3.54, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CO/C=C\C=C/c1nnn(-c2ccc(Cl)cc2)n1
InChIKey: MCTFIGFJZGEFOZ-XNQCMEONSA-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 262.7, ALogP 2.49, HBA 5, HBD 0, PSA 52.83, QED 0.63
Compound (SMILES): CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC2CCCC2)C3C1=O
InChIKey: TXVIDPAREKJLLS-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 348.4, ALogP 0.39, HBA 5, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): CCn1c(-c2ccccc2)c(C(=O)O)c2ccccc21
InChIKey: QCJBVOOBDOKLDR-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 265.31, ALogP 4.03, HBA 2, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1[N+](=O)[O-]
InChIKey: OPEUGMORTPGRJD-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 327.36, ALogP 0.79, HBA 5, HBD 1, PSA 123.61, QED 0.65
Compound (SMILES): Cc1c(C(=O)NN)sc(-c2ccccc2)c1C#N
InChIKey: YGTYXANKYHXEBS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 257.32, ALogP 2.2, HBA 4, HBD 2, PSA 78.91, QED 0.49
Compound (SMILES): O=C(Cc1noc2ccccc12)NNC(=S)Nc1ccc(Cl)cc1
InChIKey: XUNYVVQWXXJYEQ-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 360.83, ALogP 3.04, HBA 4, HBD 3, PSA 79.19, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccn3)no2)cc1
InChIKey: VAMFSVJDRILJIQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 3.11, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)c1
InChIKey: ZWCRAZDSHYGWRI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.43, ALogP 4.14, HBA 6, HBD 0, PSA 49.56, QED 0.49
Compound (SMILES): CC(=O)C1=NOC2C(=O)N(c3ccc(Cl)cc3)C(=O)C12
InChIKey: KYYUJNMQJNPSNO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.68, ALogP 1.17, HBA 5, HBD 0, PSA 76.04, QED 0.77
Compound (SMILES): CC1(c2ccccc2)CC(C)(C)N2C(=O)C(=O)c3cccc1c32
InChIKey: DHDFJDUZCZOELC-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 305.38, ALogP 3.7, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc(OCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: PBSAVHXNRIADDY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.38, ALogP 3.34, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CCc1cccc(NC(S)=Nc2cccc3ccccc23)c1
InChIKey: YFEIHYHCJJJMIW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.43, ALogP 5.43, HBA 1, HBD 2, PSA 24.39, QED 0.38
Compound (SMILES): CC(C)CCOc1ccc(Cl)cc1CN1CCOCC1.Cl
InChIKey: XCPFBISTUMTZNZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.83, ALogP 3.6, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CC(NC1CCN(Cc2ccccc2)CC1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: PHLFBDFXMZAERV-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 370.45, ALogP 1.57, HBA 5, HBD 1, PSA 72.96, QED 0.64
Compound (SMILES): O=C(CN1c2ccccc2Sc2ccccc21)NNC(=O)Nc1cccc(Cl)c1
InChIKey: ITLUYDGTWIHJJC-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.91, ALogP 4.8, HBA 4, HBD 3, PSA 73.47, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)c1cccc(COCC(F)(F)F)c1
InChIKey: BSNMCBNRQQVMIR-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 315.34, ALogP 3.83, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccccc1NC(=O)C1CCN(c2ncccn2)CC1
InChIKey: RJZTXFDHNARJHS-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 424.51, ALogP 1.6, HBA 7, HBD 2, PSA 99.69, QED 0.73
Compound (SMILES): Cn1c(CCN2CCCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: SDBWRVJCURSACG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.98, ALogP 4.06, HBA 5, HBD 1, PSA 67.23, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cc(NCCO)c(N2CCCCCC2)c2nonc12
InChIKey: XIHTXJYAPZPOON-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.34, ALogP 1.92, HBA 8, HBD 2, PSA 117.56, QED 0.63
Compound (SMILES): Cc1cc(C)cc(-n2nc(C(=O)/C=C/N(C)C)c(=O)n(C)c2=O)c1
InChIKey: NYMXRBGACSWYHV-VOTSOKGWSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.37, ALogP 0.81, HBA 7, HBD 0, PSA 77.2, QED 0.61
Compound (SMILES): CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1
InChIKey: WRERXZHOXHWIQG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.44, ALogP 2.63, HBA 6, HBD 0, PSA 76.3, QED 0.8
Compound (SMILES): CCOC(=S)SCC(=O)N1CCc2ccccc2C1C1C(=O)CCCC1=O
InChIKey: DQVISPBCOWEEQA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 405.54, ALogP 3.11, HBA 6, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): Cc1cc(C)c2cc(C(=O)Nc3ccc4c(c3)OCO4)[nH]c2c1
InChIKey: WYGFMJLEHVBHLH-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 308.34, ALogP 3.77, HBA 3, HBD 2, PSA 63.35, QED 0.76
Compound (SMILES): CC(C)(CCO)N=C(S)NC1CC2C=CC1C2
InChIKey: BHQXQRWITRWDKM-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 254.4, ALogP 1.99, HBA 2, HBD 3, PSA 44.62, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)OC1CN=C(N[N+](=O)[O-])NC1
InChIKey: LJTJEYSFEAWLLQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.26, ALogP 0.34, HBA 6, HBD 3, PSA 117.89, QED 0.54
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)c1cccc2ccccc12
InChIKey: BBXNTNWMRQJGOF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.43, ALogP 3.75, HBA 4, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: QBVMWEZTVHBLFI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 467.98, ALogP 2.33, HBA 6, HBD 0, PSA 79.39, QED 0.62
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C(=O)N3CCCN(C)CC3)cc2)cc1.Cl
InChIKey: YAPMIINVAUVRGX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.43, ALogP 2.92, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2ccccc2F)CC1
InChIKey: JKXZDNXNWDQBHT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.47, ALogP 4.86, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): CN(C(=O)c1ccco1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIKey: ATTHGTJSCNWOML-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 343.45, ALogP 3.88, HBA 5, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): COC(=O)C1CC(=O)c2sccc2C1
InChIKey: JGLXKWSISZFTKF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 210.25, ALogP 1.67, HBA 4, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccsc1
InChIKey: ULGVBDCGDKSKFA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 272.33, ALogP 2.56, HBA 5, HBD 1, PSA 76.11, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)OC(C)(C)C)c(Cl)c1
InChIKey: FDBQITKBZYSLAC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.74, ALogP 2.82, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(c3cc(C)nc4ncnn34)C2)cc1
InChIKey: CJNVUCPBAUWJME-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 366.43, ALogP 2.3, HBA 7, HBD 1, PSA 84.65, QED 0.76
Compound (SMILES): CCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCC(C)CC2)cc1
InChIKey: KWXLSRFDFFPUFU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.43, ALogP 1.62, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cnccn3)ccc2N2CCCC2)cc1
InChIKey: VKOOLMPIRACZLV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.52, ALogP 3.14, HBA 7, HBD 2, PSA 113.52, QED 0.56
Compound (SMILES): Cc1ccn2cc(CNS(=O)(=O)c3ccc(Cl)s3)nc2c1
InChIKey: ZWIWXNQNQZCESK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.85, ALogP 2.84, HBA 5, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): COc1ccc(-c2nnnn2-c2ccccc2OC)cc1
InChIKey: RVPBSHYEMHOHLI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.3, ALogP 2.35, HBA 6, HBD 0, PSA 62.06, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(O)CN(C)C)c2ccccc2)cc1.Cl
InChIKey: MSNWLXMXXVVQIY-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 348.47, ALogP 2.11, HBA 4, HBD 1, PSA 60.85, QED 0.83
Compound (SMILES): CCc1nc(N=Nc2c(O)[nH]c3ccccc23)c2c3c(sc2n1)CCC3
InChIKey: VIQKPURUPNZOEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.45, ALogP 5.34, HBA 6, HBD 2, PSA 86.52, QED 0.48
Compound (SMILES): O=C1SC(SCc2ccccc2)=N/C1=C\c1ccco1
InChIKey: WDVHBVGZJCFUEG-LCYFTJDESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.39, ALogP 4.18, HBA 5, HBD 0, PSA 42.57, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2cccs2)nn1-c1cccc(Cl)c1
InChIKey: SZZHAVDDSRRPIB-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 304.76, ALogP 3.95, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1
InChIKey: ATYOONDUAGWNBQ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 332.36, ALogP 3.57, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): OCC(CBr)(CBr)CBr
InChIKey: QEJPOEGPNIVDMK-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 324.84, ALogP 2.15, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): CCCc1cc(C(=O)Nc2cc(C)ccc2O)no1
InChIKey: HKOLXRFXVWGABV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.29, ALogP 2.89, HBA 4, HBD 2, PSA 75.36, QED 0.83
Compound (SMILES): O=S(=O)(c1cccc(-c2nnc(S)n2Cc2ccccc2)c1)N1CCOCC1
InChIKey: WKIXIDMEULPYHT-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 416.53, ALogP 2.3, HBA 7, HBD 1, PSA 77.32, QED 0.65
Compound (SMILES): CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: DSJMHKHUIJRJNR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.35, ALogP 2.87, HBA 6, HBD 1, PSA 87.62, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccco1
InChIKey: CYKZXCDSJNBIMA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.64, ALogP 3.09, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): Cc1nc(C(=O)Nc2ccc(Cl)cc2)sc1C1(C)CC(c2ccccc2)=NO1
InChIKey: VLJROBFKOUQEEW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.91, ALogP 5.4, HBA 5, HBD 1, PSA 63.58, QED 0.62
Compound (SMILES): CCCNC(=O)Cn1c(=O)cnc2ccccc21
InChIKey: OHIJYWBTTLVNPZ-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 245.28, ALogP 0.92, HBA 4, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): CN1C(=S)SC(N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C
InChIKey: FEUMNJAZKJWHIJ-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 380.32, ALogP 4.28, HBA 4, HBD 2, PSA 55.81, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1C
InChIKey: GETAXTMJUZXROZ-XKZIYDEJSA-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 420.51, ALogP 3.46, HBA 5, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(Cl)ccc1C
InChIKey: WRTPKIYVZUEXRX-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 241.67, ALogP 2.15, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CCN(CC)C(=O)c1csc(Nc2ccc(C)cc2)n1
InChIKey: IMTVMNYHZDXPGX-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 289.4, ALogP 3.68, HBA 4, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)C2)CC1
InChIKey: WUABRUKHYQRENK-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 474.99, ALogP 3.82, HBA 6, HBD 0, PSA 79.12, QED 0.66
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)NCC1CCCO1
InChIKey: PQLTVWAQWONOIH-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 390.44, ALogP 3.35, HBA 5, HBD 1, PSA 77.52, QED 0.65
Compound (SMILES): CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: OQAFDLPAPSSOHY-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 398.48, ALogP 3.21, HBA 5, HBD 1, PSA 75.68, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(C3CCCN(Cc4ccc(F)cc4Cl)C3)CC2)cc1
InChIKey: CTSAWNAZQBOORC-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 417.96, ALogP 4.27, HBA 4, HBD 0, PSA 18.95, QED 0.72
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)cc(OC)c1O
InChIKey: ZIZXDBRKVGVWJE-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 412.44, ALogP 3.09, HBA 6, HBD 3, PSA 106.12, QED 0.63
Compound (SMILES): COc1ccc(C(=O)O)cc1N1C(=O)Nc2ccccc2N1O
InChIKey: NSEOSOQAXYQHOQ-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 315.29, ALogP 2.56, HBA 5, HBD 3, PSA 102.34, QED 0.8