lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CN(C)Cc1cccc(OC)c1OC
InChIKey: ZRKMTXAMKGSLBU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.88, ALogP 3.74, HBA 5, HBD 1, PSA 60.03, QED 0.74
Compound (SMILES): Nc1cccc(-c2nc3ccc(N)cc3s2)c1
InChIKey: KYIGQQDOCAWDFB-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 241.32, ALogP 3.13, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Cn2cncc2-c2ccc([N+](=O)[O-])cc2)cc1C
InChIKey: UURVDVLIZLQZSU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.38, ALogP 3.71, HBA 5, HBD 1, PSA 90.06, QED 0.56
Compound (SMILES): CC1=C(C)C(C)=C(C#N)C(=C(C#N)C#N)N1
InChIKey: KDIQWDOHXRBUBC-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 210.24, ALogP 2.02, HBA 4, HBD 1, PSA 83.4, QED 0.62
Compound (SMILES): CCc1ccc(C(=O)Nc2nnn(CC)n2)cc1
InChIKey: CXLVUYZKSPAZJP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 245.29, ALogP 1.51, HBA 5, HBD 1, PSA 72.7, QED 0.89
Compound (SMILES): Nc1ccc(S(=O)(=O)O)cc1
InChIKey: HVBSAKJJOYLTQU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis
Measurement: IC50 = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 173.19, ALogP 0.52, HBA 3, HBD 2, PSA 80.39, QED 0.48
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)cc3)C2=O)CC1
InChIKey: IJEJQSJVZKNZTB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)c1
InChIKey: YHWRFSYNXJPGNX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.52, ALogP 5.99, HBA 3, HBD 2, PSA 67.01, QED 0.41
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)cc3)nc3c(C)cccn23)cc1
InChIKey: KIPVXOZZNFLSEH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.43, ALogP 5.67, HBA 3, HBD 1, PSA 29.33, QED 0.53
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NC3CCCCC3)c(=O)c2c1
InChIKey: AARBXLCRZKSNHA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.54, ALogP 3.7, HBA 4, HBD 3, PSA 108.13, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCC(C(=O)NC2CCCC2)CC1
InChIKey: JWACIMDRJKXTST-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.48, ALogP 1.34, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(C)c(C)c2)n1
InChIKey: IPMJRPNBEDTQGJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.32, ALogP 3.65, HBA 2, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): CCCN1C(=O)C2(C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C)CC32)c2ccccc21
InChIKey: TVMAWGLOBOWAHG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 3.44, HBA 5, HBD 1, PSA 117.7, QED 0.77
Compound (SMILES): Brc1cccc(-c2nnc3sc(CNCc4ccco4)cn23)c1
InChIKey: ISQDHQSIYREVBU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.28, ALogP 4.1, HBA 6, HBD 1, PSA 55.36, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3ccco3)nc2c1
InChIKey: GDUWMPAQQXMMFC-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 241.25, ALogP 2.78, HBA 3, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3
InChIKey: LJNRNRXEHFJCST-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 387.43, ALogP 2.73, HBA 5, HBD 2, PSA 105.84, QED 0.58
Compound (SMILES): O=C1NC(=O)C(Sc2ccccc2[N+](=O)[O-])C(=O)N1
InChIKey: TWBJUVKFIPXOIX-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 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 281.25, ALogP 0.42, HBA 6, HBD 2, PSA 118.41, QED 0.47
Compound (SMILES): COc1c(C(=O)Nc2nccs2)ccc2ccccc12
InChIKey: NLFOXNSNRQGPEG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 284.34, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIKey: BGRVIKTZGQRTGG-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 342.19, ALogP 2.78, HBA 4, HBD 1, PSA 75.48, QED 0.67
Compound (SMILES): CCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(=C(Cl)Cl)O2)cc1
InChIKey: DSLWFHAJTHDSQN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 393.27, ALogP 5.73, HBA 4, HBD 0, PSA 36.92, QED 0.65
Compound (SMILES): CCN(CC)c1ccc2c(Cl)c(Br)c(=O)oc2c1
InChIKey: QYVHPITUKBNDGT-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 330.61, ALogP 4.06, HBA 3, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): COc1ccc2cc3cc(C(=O)N(C)C4CCCCC4)oc3nc2c1
InChIKey: DOXSFGAAUDHZFZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.41, ALogP 4.39, HBA 4, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccco1)c1ccc(-c2ccccc2)cc1
InChIKey: XBWNUARXPPYDQT-GNLJQLLCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.5, ALogP 6.24, HBA 2, HBD 1, PSA 42.24, QED 0.51
Compound (SMILES): COC(=O)c1c(C)n(Cc2ccc3c(c2)OCO3)c2ccc(O)cc12
InChIKey: QIPMTOONDXOZBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.35, ALogP 3.22, HBA 6, HBD 1, PSA 69.92, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)s1)N1CCc2ccccc21
InChIKey: CYENRNQHWAZBOJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.75, ALogP 3.6, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)NCc2cccs2)c1
InChIKey: KXCNHNQHOSGSNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.36, ALogP 4.38, HBA 4, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): COC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1
InChIKey: FEOQILZVTJCJQG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.7, ALogP 2.58, HBA 5, HBD 0, PSA 57.26, QED 0.8
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccccn1
InChIKey: BFVCCNUASPAHSP-MDZDMXLPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.38, ALogP 2.62, HBA 4, HBD 2, PSA 63.25, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(C(O)CN1CCN(Cc3ccc4c(c3)OCO4)CC1)c(C)n2C
InChIKey: XLKWSSIQDSIUTH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.54, ALogP 3.08, HBA 7, HBD 1, PSA 59.33, QED 0.64
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F
InChIKey: SOIBFMCZRRZWLY-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 464.52, ALogP 3, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(-c2cccc(F)c2)c1
InChIKey: KKTQKPMGUKEJED-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.12, ALogP 2.53, HBA 4, HBD 0, PSA 48.3, QED 0.8
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2c(F)cc(F)cc2s1.Cl
InChIKey: BPFGNAQSCUUSSI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 33448 nM (pChEMBL 4.480000019073486)
Descriptors: MW 536.67, ALogP 4.74, HBA 6, HBD 0, PSA 73.82, QED 0.42
Compound (SMILES): O=C1CCCN1CCC1CCN(C2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1
InChIKey: KBOBTWKRIJFNPE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466.58, ALogP 2.17, HBA 5, HBD 0, PSA 81.24, QED 0.58
Compound (SMILES): COc1ccc(OC)c(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1
InChIKey: KGIUJRGQOQHMBY-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 371.41, ALogP 3.58, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): O=c1c2ccccc2nnn1COc1ccc(Cl)cc1Br
InChIKey: ZNFZSWLROWBING-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.6, ALogP 3.24, HBA 5, HBD 0, PSA 57.01, QED 0.71
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12
InChIKey: QWXYXUGQSGPWLO-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 402.48, ALogP 5.31, HBA 5, HBD 1, PSA 68.29, QED 0.47
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: KPYZAIKSHFFKSV-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 473.38, ALogP 4.95, HBA 7, HBD 2, PSA 88, QED 0.32
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)C1
InChIKey: RLDKEIYHOUZXKJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 444.53, ALogP 3.09, HBA 7, HBD 0, PSA 87.07, QED 0.61
Compound (SMILES): CCC(=O)NCCNC(=O)c1c(SC)nsc1SC
InChIKey: QUDWQFRVFBNUIV-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 319.48, ALogP 1.84, HBA 6, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccco2)s1
InChIKey: BOKKPIKYPFRXIR-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.49, ALogP 2.26, HBA 8, HBD 1, PSA 96.11, QED 0.72
Compound (SMILES): Clc1ccc(CSCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: OSXGEIHFRWKWMQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.11, ALogP 6.73, HBA 1, HBD 0, PSA 0, QED 0.59
Compound (SMILES): COc1ccc(N(C)C(=O)c2cc3c(s2)-c2c(C)cccc2OC3)c(OC)c1
InChIKey: MHUJXIZALMJILF-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.48, ALogP 4.91, HBA 5, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccc(OC)cc2)cc1
InChIKey: JWUSWCXFLYPIGS-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 302.4, ALogP 3.6, HBA 3, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2)ncn1
InChIKey: PPYMPELJQZQIBQ-RMKNXTFCSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 459.51, ALogP 2.41, HBA 8, HBD 3, PSA 135.45, QED 0.36
Compound (SMILES): O=C(/C=C/c1cccs1)NC(=S)Nc1ccccc1
InChIKey: LHOHITXIGKYVHC-CMDGGOBGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.4, ALogP 3.27, HBA 3, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(C)c(C)s2)o1
InChIKey: FQNYBXCUFJFJMI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.3, ALogP 2.91, HBA 4, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1nccs1
InChIKey: ALBXJBTWBRBMQX-QXMHVHEDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.45, ALogP 4.65, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CCOC(=O)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIKey: MZYUYKPSEFSLDS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.78, ALogP 2.27, HBA 7, HBD 1, PSA 90.41, QED 0.66
Compound (SMILES): O=S(=O)(Cc1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: HYNLIWOHJBVMEF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.91, ALogP 2.72, HBA 5, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3OC)N2C1=O
InChIKey: UXSFVEBIEIHADA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.59, ALogP 3.33, HBA 7, HBD 2, PSA 112.46, QED 0.52
Compound (SMILES): O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccccc1
InChIKey: KSNBAPVKBUESBE-DHDCSXOGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.43, ALogP 3.7, HBA 6, HBD 1, PSA 83.68, QED 0.38
Compound (SMILES): c1ccc(CSc2ncn(-c3ccccc3)n2)cc1
InChIKey: QBOOFBZUFALUFX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 267.36, ALogP 3.56, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): Cc1ccnc(N(C(=O)c2cccs2)C(=O)c2cccs2)c1
InChIKey: FVYUHSFOGCQNPC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.42, ALogP 4, HBA 5, HBD 0, PSA 50.27, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(CNC23CN4CN(CN(C4)C2)C3)cc1
InChIKey: WUMQRJPCSGYRHG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.47, ALogP 1.18, HBA 5, HBD 1, PSA 24.99, QED 0.85
Compound (SMILES): Cc1ccc(-c2c(C(=O)N(C)Cc3ccccc3)oc(=O)c3ccccc23)cc1
InChIKey: ZVYQNBJYONVHAK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 383.45, ALogP 5.04, HBA 3, HBD 0, PSA 50.52, QED 0.5
Compound (SMILES): FC(F)(F)c1cc(CCN2C(S)=NC[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1
InChIKey: ODKVSFKEMBQORC-KRWDZBQOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.43, ALogP 5.48, HBA 2, HBD 1, PSA 15.6, QED 0.49
Compound (SMILES): CC(=O)c1c(C)nc2nonc2c1N
InChIKey: AUFANPANNCSBLM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 192.18, ALogP 0.71, HBA 6, HBD 1, PSA 94.9, QED 0.67
Compound (SMILES): CC(=O)N=C(N)Sc1nc2ccccc2[nH]1
InChIKey: SPUMDFDLLBJGHU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 234.28, ALogP 1.52, HBA 3, HBD 2, PSA 84.13, QED 0.44
Compound (SMILES): c1ccc(-c2nnc(-c3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: CJBZIYDOKXROPA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.41, ALogP 5.35, HBA 3, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)Cn2ccc3ccccc3c2=O)o1
InChIKey: PVCJFZNNPUFJOC-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 296.33, ALogP 2.22, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1
InChIKey: DAHPHPMNHHUKHJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.53, ALogP 3.62, HBA 6, HBD 1, PSA 85.15, QED 0.56
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1
InChIKey: ZKDWJLGSYKOOJD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 388.42, ALogP 2.57, HBA 5, HBD 1, PSA 78.72, QED 0.49
Compound (SMILES): CCOc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4C)cc3n2)cc1
InChIKey: DAMZFSDGBMXJFY-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 4.15, HBA 6, HBD 1, PSA 78.27, QED 0.5
Compound (SMILES): CC(=O)OCOC(=O)CNc1ccccc1OCCOc1ccccc1NCC(=O)OCOC(C)=O
InChIKey: UNESNGWWPMPWRI-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 504.49, ALogP 2.1, HBA 12, HBD 2, PSA 147.72, QED 0.21
Compound (SMILES): Brc1ccc(-c2csc(Nc3nc(-c4ccc(Br)cc4)cs3)n2)cc1
InChIKey: HTTGIQDIXOZYHY-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 493.25, ALogP 7.2, HBA 5, HBD 1, PSA 37.81, QED 0.33
Compound (SMILES): CCN1CCN(C(=S)c2ccc(SC)cc2)CC1
InChIKey: BCQWGJAIXZYIBP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.46, ALogP 2.72, HBA 3, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Sc1nnc(Nc2ccc(Cl)cc2)s1
InChIKey: HFSWFROAQPHJHW-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 243.74, ALogP 3.22, HBA 5, HBD 2, PSA 37.81, QED 0.8
Compound (SMILES): O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIKey: WRPXPJRGSMTGMJ-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 367.36, ALogP 3.19, HBA 5, HBD 2, PSA 114.33, QED 0.38
Compound (SMILES): O=S(=O)(c1cccc(-c2nc3ccccc3s2)c1)N1CCCC1
InChIKey: JAWUUBUGWLDGKY-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 344.46, ALogP 3.75, HBA 4, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): Nc1nc(N)nc(COc2ccccc2)n1
InChIKey: GRPJTOQFVATLDR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 217.23, ALogP 0.61, HBA 6, HBD 2, PSA 99.94, QED 0.78
Compound (SMILES): Cc1cc(C)c(C(=O)O)c(Cl)n1
InChIKey: CXNWZXGXVPYAST-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 185.61, ALogP 2.05, HBA 2, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): CN(C)CCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIKey: VJUYZMOIPBZQNI-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.13, ALogP 2.39, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1ccc(C2=CS/C(=C/C(C)=O)N2c2ccccc2)cc1
InChIKey: FFQNQSYDINVWLT-XDHOZWIPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.42, ALogP 4.68, HBA 4, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(c2nc3ccc(C)cc3nc2-n2nc(C)cc2C)CC1
InChIKey: RGGHMAAGSRXBHT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.54, ALogP 4.08, HBA 7, HBD 0, PSA 59.31, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(c2cccc(Oc3ccccc3)c2)N=C(S)NC1C
InChIKey: UVCZMGJNTSTJMS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 368.46, ALogP 4.03, HBA 5, HBD 2, PSA 59.92, QED 0.62
Compound (SMILES): Oc1ccccc1-c1cc(-c2ccc3c(c2)OCCO3)[nH]n1
InChIKey: BHAIJGZQJXALAJ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.31, ALogP 3.22, HBA 4, HBD 2, PSA 67.37, QED 0.76
Compound (SMILES): O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12)OCc1ccccc1
InChIKey: FIGVSNMRZWISKU-JYEDVNODSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.5, ALogP 2.5, HBA 7, HBD 3, PSA 128.53, QED 0.43
Compound (SMILES): Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2ccccc2o1
InChIKey: NNWKQLTXMSTIAV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.54, ALogP 3.67, HBA 7, HBD 0, PSA 67.4, QED 0.45
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCN(c3ccccc3)CC2)CC1
InChIKey: YAUVPEWOYAKODF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.52, ALogP 3.76, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): C(=C/c1nnc2c3ccccc3ncn12)\c1ccccc1
InChIKey: DXLKNLJOBCORBO-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.31, ALogP 3.45, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)/C=C\C(=O)O)cc1
InChIKey: WFCSVJVZGKXNHI-SREVYHEPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 248.24, ALogP 0.4, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): COc1ccc2nc(O)c(CN(CCO)C(=O)c3ccccc3F)cc2c1
InChIKey: LFIBUXVSJGVTAP-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 370.38, ALogP 2.72, HBA 5, HBD 2, PSA 82.89, QED 0.7
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)C3CCCCC3)ccc21
InChIKey: UJWVALWPWTVVHZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.3, ALogP 2.09, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): Cc1nnc(SCC(=O)c2ccc(Cl)cc2)s1
InChIKey: AWMRCOYYVOFYGS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using [3H]-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 284.79, ALogP 3.47, HBA 5, HBD 0, PSA 42.85, QED 0.64
Compound (SMILES): O=C(NCCN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1)c1cc2ccccc2oc1=O
InChIKey: AWXNEWQVXFZKLM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.49, ALogP 2.09, HBA 7, HBD 1, PSA 113.07, QED 0.44
Compound (SMILES): COC(=O)c1cc(COC(=O)c2cccnc2SC)oc1C
InChIKey: ZHJFTOZSJPMENA-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 321.35, ALogP 2.85, HBA 7, HBD 0, PSA 78.63, QED 0.62
Compound (SMILES): COc1ccccc1OCCOc1ccc(C(=O)c2ccccc2)cc1
InChIKey: SSVYDSGICPRIEE-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 348.4, ALogP 4.38, HBA 4, HBD 0, PSA 44.76, QED 0.45
Compound (SMILES): COc1ccc(C(CNc2ncnc3sc(C)c(C)c23)N(C)C)cc1
InChIKey: HGLOPJZRUUMYDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92428 nM (pChEMBL 4.033999919891357)
Descriptors: MW 356.5, ALogP 4.03, HBA 6, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc(OCc3ccccc3)cc2)cc1OC
InChIKey: HUCCTOAOZOVLBL-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 394.5, ALogP 5.31, HBA 4, HBD 2, PSA 52.08, QED 0.32