lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: RFRVASVULPXIBT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.9, ALogP 2.56, HBA 3, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): Cc1ccccc1-n1c(-c2ccoc2)nc2ccccc2c1=O
InChIKey: NQIVDCVLRYNXGO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.33, ALogP 3.95, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): COc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc3ccccc3c2=O)c1
InChIKey: LCZRTVNWGJZXPJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 506.61, ALogP 3.77, HBA 8, HBD 2, PSA 116.31, QED 0.29
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LNQSPYQDMDOSMJ-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 400.31, ALogP 4.21, HBA 6, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc2ccccc2c1
InChIKey: NSJHGQZIEWRJIZ-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 345.35, ALogP 3.43, HBA 4, HBD 0, PSA 63.68, QED 0.41
Compound (SMILES): COc1ccc(OCCN(C)Cc2ccccc2)cc1
InChIKey: GEHLCXBOLCJOMP-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 271.36, ALogP 3.21, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): COc1ccccc1NCC(O)COc1ccc(C(C)(C)C)cc1.O=C(O)C(=O)O
InChIKey: JWKNZDQHKGAKGI-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 329.44, ALogP 3.84, HBA 4, HBD 2, PSA 50.72, QED 0.81
Compound (SMILES): O=C(O)/C(=C\c1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIKey: WOWNJYCKJCOVOH-OWBHPGMISA-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 411.93, ALogP 4.2, HBA 4, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): CCOC(=O)c1c(N)nn(C(C)=O)c1-c1ccccc1
InChIKey: ICUQRWHANPQITF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.29, ALogP 1.97, HBA 6, HBD 1, PSA 87.21, QED 0.86
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1
InChIKey: YXHKYCUPYONBDS-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  236 nM (pChEMBL 6.626999855041504)
Descriptors: MW 432.56, ALogP 1.68, HBA 6, HBD 0, PSA 101.06, QED 0.58
Compound (SMILES): CSCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1
InChIKey: MFIQMXOEHJHJQJ-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 356.43, ALogP 1.44, HBA 7, HBD 1, PSA 105.4, QED 0.83
Compound (SMILES): O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1
InChIKey: KXVAOSVMOONRFR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.36, ALogP 1.96, HBA 5, HBD 1, PSA 81.16, QED 0.87
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)COc1ccccc1-c1ccccc1
InChIKey: BKEZWEPPGPIFBL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.41, ALogP 4.53, HBA 2, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCCCCn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21
InChIKey: LBDKHEVUFPJWPE-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 347.42, ALogP 4.44, HBA 4, HBD 2, PSA 70.91, QED 0.52
Compound (SMILES): O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NCc1ccc(F)cc1
InChIKey: AFOZQLWXQTUSCH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.8, ALogP 3.95, HBA 5, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): COc1ccc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)c(OC)c1
InChIKey: WFTJGBFDQOVFOJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 2.8, HBA 6, HBD 2, PSA 85.35, QED 0.87
Compound (SMILES): CCSc1nc(O)c(C#N)c(-c2ccccc2)n1
InChIKey: FJAZUDPNBVRXPS-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 257.32, ALogP 2.83, HBA 5, HBD 1, PSA 69.8, QED 0.68
Compound (SMILES): O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1
InChIKey: OIFTUXDRYUGIFJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.57, ALogP 3.4, HBA 6, HBD 2, PSA 109.86, QED 0.54
Compound (SMILES): Fc1ccc(NC(S)=NCCc2ccc(Cl)cc2)cc1
InChIKey: CAZHFDOAPGZBNA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.81, ALogP 4.42, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1c(C(=O)NC(C)C)oc2c1-c1n[nH]cc1CC2
InChIKey: BACWTNJCRHSDPN-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 259.31, ALogP 2.21, HBA 3, HBD 2, PSA 70.92, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cnn(CC)c2)cc1
InChIKey: LDTMSVZVALRAKM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.38, ALogP 3, HBA 4, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCc1ccccc1
InChIKey: ZVMICQYOGWAOSU-JOCQHMNTSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 277.32, ALogP 2.56, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c1ccco1
InChIKey: OEVSYBVLOAMVAM-RIYZIHGNSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  5860 nM (pChEMBL 5.23199987411499)
Descriptors: MW 419.44, ALogP 2.79, HBA 8, HBD 1, PSA 106.28, QED 0.33
Compound (SMILES): C=CCn1c(S)nnc1-c1ccoc1C
InChIKey: DSXUGTKLONYCDV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.28, ALogP 2.32, HBA 5, HBD 1, PSA 43.85, QED 0.64
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCCO
InChIKey: PEJHHXRCSYDQKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.46, ALogP 1.83, HBA 7, HBD 2, PSA 109.48, QED 0.53
Compound (SMILES): CCCCCCCCN1C(=O)N(C)C(N(O)C(=O)NC)C1(C)C
InChIKey: NKTGTVYDYJHUKC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.46, ALogP 2.85, HBA 3, HBD 2, PSA 76.12, QED 0.41
Compound (SMILES): COc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(O)nc2c1
InChIKey: PMBSCFVSSGAIJL-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 444.54, ALogP 3.84, HBA 8, HBD 1, PSA 89.19, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)c1nc[nH]c1C(=O)NCc1ccccc1
InChIKey: PDEHDLLHIJNESD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.38, ALogP 2.27, HBA 3, HBD 3, PSA 86.88, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1Br)c1ccc2c(c1)OCO2
InChIKey: QIOJRZNYRGOXID-FNORWQNLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.17, ALogP 4.07, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](OC3(C)O)[C@]2(C)C(=O)C=C[C@H]12
InChIKey: CNIULSUYTFOEHN-OEHPVWETSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.36, ALogP 1.44, HBA 5, HBD 1, PSA 72.83, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1.O=C(O)C(=O)O
InChIKey: GDFIZEWONOIWJQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.5, ALogP 2.51, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1sccc1-n1cccc1
InChIKey: GUGDQMJTVLAWSF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.39, ALogP 2.62, HBA 5, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc3ccccc3[nH]2)c1
InChIKey: MUIKTPZMBVNQFQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.25, ALogP 3.74, HBA 2, HBD 1, PSA 58.93, QED 0.55
Compound (SMILES): Cc1nn(CCC(N)=S)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: SOGVLVLJMVAFPR-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 370.43, ALogP 4.16, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): CCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccc(C)cc3)n2n1
InChIKey: DTMLFACGLCAGFE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.43, ALogP 2.71, HBA 8, HBD 0, PSA 86.45, QED 0.36
Compound (SMILES): O=C(CCl)N(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: RUDVYHQSPGKLTL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.75, ALogP 4.07, HBA 1, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)c(O)c3)C2=O)cc1O
InChIKey: QQALCZKCRPGYCZ-FWSOMWAYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 8352 nM (pChEMBL 5.079999923706055)
Descriptors: MW 457.53, ALogP 4.67, HBA 6, HBD 2, PSA 79.23, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)CSc1nc2ccccc2s1
InChIKey: AFXLHBRQFXVKKF-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 412.58, ALogP 5.72, HBA 5, HBD 0, PSA 42.43, QED 0.51
Compound (SMILES): c1ccc2c(-c3nc(C4CCCCC4)no3)cc(-c3ccncc3)nc2c1
InChIKey: JZJPIZMQYGMHHS-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 356.43, ALogP 5.39, HBA 5, HBD 0, PSA 64.7, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: CBKICCVIIMRDCR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.34, ALogP 3.45, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cnccn1
InChIKey: WFKGGIVBUCDHMP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.22, ALogP 1.46, HBA 5, HBD 1, PSA 73.34, QED 0.86
Compound (SMILES): CCN(CC)CC(=O)Nc1sc(C)c(C)c1C(=O)c1ccc(C)cc1
InChIKey: KWWVIWATTSVDJX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.51, ALogP 4.18, HBA 4, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CC(/C=C1\SC(=O)N(CCCC(=O)O)C1=O)=C\c1ccccc1
InChIKey: GYNBIQYSIWHSCB-MQZPGMTCSA-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 331.39, ALogP 3.53, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: JBFDVHIPOLZSCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 474.55, ALogP 7.24, HBA 5, HBD 0, PSA 33.2, QED 0.29
Compound (SMILES): O=C(CCCOc1ccccc1)N1CCCCC1
InChIKey: JYQLTFKPZPHOIH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 247.34, ALogP 2.86, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): NC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1
InChIKey: XBETXYZFPWOTQK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.37, ALogP 1.87, HBA 7, HBD 2, PSA 107.17, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C(C)C)cc3)c2)CC1
InChIKey: HNWJKGZMZOPLRN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.56, ALogP 3.66, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cc2ccccc2o1
InChIKey: CCGGZVBFGUPEQD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.32, ALogP 4.17, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): C=CCNc1nc(N)c(C(=O)Nc2cc(C)on2)s1
InChIKey: KYHQFPIQWGQKRL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.32, ALogP 1.87, HBA 7, HBD 3, PSA 106.07, QED 0.72
Compound (SMILES): O=C(NNc1ncccc1Cl)c1c(Cl)cccc1Cl
InChIKey: UBYNSHVHPRVNCP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.58, ALogP 3.8, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)C1
InChIKey: MZAQOOWXHQBKBK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.34, ALogP 3.71, HBA 1, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1ccc(Oc2ccc(/C=C/C(=O)c3cccc(OC)c3)cc2[N+](=O)[O-])cc1
InChIKey: MCPYSXRDVSAVER-WUXMJOGZSA-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 405.41, ALogP 5.3, HBA 6, HBD 0, PSA 87.9, QED 0.22
Compound (SMILES): CCCCN=C(S)NNC(=O)c1nn(C)c(C)c1Cl
InChIKey: MXRUZDGXXZSXFB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 40159 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.82, ALogP 1.7, HBA 4, HBD 3, PSA 71.31, QED 0.26
Compound (SMILES): O=C1CC(c2ccco2)Cc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21
InChIKey: VHTSMQCKERNTNU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.47, ALogP 5.34, HBA 7, HBD 1, PSA 93.8, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cc2ccccc2o1
InChIKey: VCSFCZWINCYADG-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 459.93, ALogP 5.3, HBA 4, HBD 1, PSA 65.79, QED 0.45
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O
InChIKey: XZOACPDZZYNJER-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.77, ALogP 4.76, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): COCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21
InChIKey: LIOBYCCONRGQOI-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 404.88, ALogP 2.9, HBA 6, HBD 0, PSA 75.63, QED 0.65
Compound (SMILES): Nn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1
InChIKey: NMZMATDTLMEYHO-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 340.33, ALogP 3.56, HBA 6, HBD 1, PSA 69.87, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccoc1
InChIKey: KKTDAYOTVMBJGR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.25, ALogP 1.47, HBA 4, HBD 2, PSA 80.57, QED 0.8
Compound (SMILES): COC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: XTXPCZZTDDPBDP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.47, ALogP 0.91, HBA 8, HBD 0, PSA 107.68, QED 0.44
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)C(C)C)c1
InChIKey: SQMFWJMPYREEDQ-NRFANRHFSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 449.53, ALogP 3.72, HBA 7, HBD 1, PSA 89.77, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(C)n(Cc2cccc(OC)c2OC)c1C
InChIKey: MUZQVTILHJDISW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.39, ALogP 3.35, HBA 5, HBD 0, PSA 49.69, QED 0.77
Compound (SMILES): O=C(NCCc1cccs1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2
InChIKey: KMSALHUCZNBRKQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 476.56, ALogP 3.62, HBA 7, HBD 1, PSA 97.07, QED 0.4
Compound (SMILES): Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)NCc3ccco3)n12
InChIKey: LDKVGSIOGNQQRN-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 380.47, ALogP 3.81, HBA 6, HBD 1, PSA 72.43, QED 0.53
Compound (SMILES): Cc1ccccc1OCC(=O)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LJFRXNJBRBRASW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.41, ALogP 3.5, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)C(=O)C2C(=O)Nc3ccccc32)cc1
InChIKey: UYMRLYWWRLAAJT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.31, ALogP 2.24, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIKey: RTWCUANPWWJYNE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.47, ALogP 1.53, HBA 6, HBD 0, PSA 90.71, QED 0.77
Compound (SMILES): CC1CCCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)C1
InChIKey: DDZOEJAWWVWOCA-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 339.22, ALogP 3.4, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): N=C(NOC(=O)c1ccc2ccccc2c1)c1ccccn1
InChIKey: JGYKQIJFLHUIEH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.31, ALogP 2.92, HBA 4, HBD 2, PSA 75.07, QED 0.43
Compound (SMILES): CC(C)(C)CN1CCNC(=O)C1CC(=O)NCCc1ccccc1C(F)(F)F
InChIKey: HMFDAHGARJPQCQ-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 399.46, ALogP 2.6, HBA 3, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): COCCNc1c(-c2ccc(OC)cc2)nc2ccc(Cl)cn12
InChIKey: XECPLCNYDKBKPP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4973.6 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.8, ALogP 3.72, HBA 5, HBD 1, PSA 47.79, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(COC(=O)CC4CCCC4)o3)c3ccccc3n2)cc1OC
InChIKey: MOFCLJGTXXNELZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.53, ALogP 5.59, HBA 8, HBD 0, PSA 96.57, QED 0.31
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(CC(=O)NCc2ccc(F)cc2)CC1
InChIKey: XPGVOYNMQNXSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.47, ALogP 3.44, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2cccc(Oc3ccccc3)c2)no1
InChIKey: XZOFKDHJBMIYSW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.45, ALogP 5.46, HBA 7, HBD 1, PSA 106.01, QED 0.38
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=NS(=O)(=O)c2ccccc2)c2ccc(F)cc2)ccc1Cl
InChIKey: ZHPDKZWRWNETEN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 574.06, ALogP 5.54, HBA 5, HBD 2, PSA 113.93, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C3CCCCCCC3)CC2)cc1.O=C(O)C(=O)O
InChIKey: OVTYCVXUVHZJBX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.53, ALogP 3.11, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1
InChIKey: BTUIUUQVFPIYQT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.57, ALogP 4.15, HBA 6, HBD 1, PSA 85.15, QED 0.6
Compound (SMILES): CCCCCCOc1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1
InChIKey: RKEFPPHQKASXCM-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 453.54, ALogP 3.33, HBA 6, HBD 0, PSA 83.3, QED 0.43
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1cc(-c2cc(C)no2)ccc1C(C)C
InChIKey: XHRMJUKRQNSAAI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69495 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 400.5, ALogP 4.26, HBA 5, HBD 1, PSA 81.43, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)c(N=Nc1cccc(C(=O)O)c1)c(O)n2C
InChIKey: OOAMYKPVGZFXQX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.33, ALogP 4.31, HBA 5, HBD 2, PSA 87.18, QED 0.71
Compound (SMILES): N#CC(C#N)=NNc1ccc([N+](=O)[O-])cc1
InChIKey: WPLQCARIFVAYOT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 215.17, ALogP 1.41, HBA 6, HBD 1, PSA 115.11, QED 0.46
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCO2)c1ccccc1
InChIKey: WQRNWHAQOXBYKH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.45, ALogP 3.9, HBA 7, HBD 2, PSA 102.44, QED 0.5
Compound (SMILES): O=C(O)CCC1OC(=O)C(O)=C1c1ccccc1
InChIKey: PPZVSYXNLXFYAD-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 248.23, ALogP 1.75, HBA 4, HBD 2, PSA 83.83, QED 0.79
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccccc3C)no2)cc1
InChIKey: ZIVZVEUQTMRACP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.33, ALogP 4.11, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CSc1nncn1C)C(C)(C)c1ssc(=S)c1-2
InChIKey: UDMYDZOHMHAOLI-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 434.64, ALogP 5.02, HBA 8, HBD 0, PSA 51.02, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3cccc(OC)c3)on2)cc1
InChIKey: NZTZUAAUXMLRCQ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.34, ALogP 3.61, HBA 5, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): COc1cccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)c1
InChIKey: LCEBTOIPUNAZDP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.36, ALogP 3.8, HBA 5, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(-c2ccon2)s1)N1CCN(c2ccccn2)CC1
InChIKey: YYZSRKMWHVINIW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 2.31, HBA 7, HBD 0, PSA 79.54, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(CC3CCCO3)C2=O)cc1
InChIKey: JMMZNRHHHLCSTO-SFQUDFHCSA-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 371.44, ALogP 2.17, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccco1
InChIKey: GVQCLYXAXQEALH-MDZDMXLPSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.33, ALogP 2.49, HBA 4, HBD 0, PSA 59.75, QED 0.61
Compound (SMILES): COCCn1c(-c2ccc(OC(F)(F)C(F)C(F)(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIKey: KEZKMPFRAPGGFN-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 508.42, ALogP 3.73, HBA 7, HBD 1, PSA 91.14, QED 0.45
Compound (SMILES): C#CCn1c(S(=O)(=O)Cc2ccc(F)cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: GKQHRWNQTMNPNU-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 430.5, ALogP 4.96, HBA 4, HBD 0, PSA 51.96, QED 0.41
Compound (SMILES): Cc1ccc(SCc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)cc1
InChIKey: HDVVGMFUQHGNRU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.48, ALogP 5.76, HBA 4, HBD 1, PSA 72.24, QED 0.33
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccc(Br)cc3)n2)c1
InChIKey: VORWCJCXFQMWKZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.39, ALogP 5.32, HBA 6, HBD 1, PSA 60.45, QED 0.48