lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C2/Sc3ccc(C(=O)N4CCc5ccccc5C4)cc3NC2=O)cc1
InChIKey: CFGMNBVSMGXJIC-ZVHZXABRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.54, ALogP 4.98, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
InChIKey: RWMUDXGBTHHKLQ-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 314.3, ALogP 2.94, HBA 5, HBD 1, PSA 98.54, QED 0.53
Compound (SMILES): CC(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIKey: YGVSVUVPZIFTEH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.74, ALogP 4.61, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): O=C(NNC(=O)c1cccc(O)c1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: RPZKLXKGQJZSQL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.27, ALogP 1.77, HBA 5, HBD 4, PSA 133.6, QED 0.51
Compound (SMILES): O=C(Nc1nnc(C(F)(F)F)s1)C1COc2ccccc2O1
InChIKey: PUBRQNLMIFLJBW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.28, ALogP 2.34, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): CCOC(=O)Cn1c(S(=O)(=O)Cc2ccc(F)cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: LGZSGCSPVHESJN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.55, ALogP 4.89, HBA 6, HBD 0, PSA 78.26, QED 0.34
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)c1cc(Br)ccc1Cl
InChIKey: OKOKOFVPDVBOKG-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.69, ALogP 3.73, HBA 2, HBD 3, PSA 53.16, QED 0.55
Compound (SMILES): O=C(CCCN1C(=O)c2cccnc2C1=O)Nc1ccccc1F
InChIKey: PAXQFPMFMRJCDU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.32, ALogP 2.24, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2
InChIKey: MRQHSYUQPCWNJN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.41, ALogP 4.04, HBA 5, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2nc1O
InChIKey: DRRVAPPLSGUWQJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 12438 nM (pChEMBL 4.909999847412109)
Descriptors: MW 482.59, ALogP 5.07, HBA 8, HBD 1, PSA 93.1, QED 0.3
Compound (SMILES): COc1ccc(OCCSc2nnc3sc4ccccc4n23)cc1
InChIKey: CFGZDYLHKGUMKS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.46, ALogP 4.12, HBA 7, HBD 0, PSA 48.65, QED 0.38
Compound (SMILES): CCn1nccc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: NYHVPBDVLVTAGW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.15, ALogP 3.46, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Nc1cc(-c2cccc(Br)c2)nn1Cc1ccccc1
InChIKey: MZLZAPCURITIDY-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 328.21, ALogP 3.94, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): CCC(CC)c1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1
InChIKey: CHLQHEOOXPEDGD-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 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 349.41, ALogP 3.19, HBA 7, HBD 1, PSA 82.57, QED 0.83
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cc(Br)cnc2N)c1
InChIKey: CXXSZFPVZXJVOH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.25, ALogP 2.84, HBA 4, HBD 2, PSA 85.08, QED 0.89
Compound (SMILES): CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1.Cl
InChIKey: XJQZSUXZDDNIFB-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 349.43, ALogP 1.9, HBA 6, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): COc1ccc(Cn2c(-c3ccco3)nc3oc4ccccc4c(=O)c3c2=O)cc1
InChIKey: LYTTZGMOTPDGKB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.39, ALogP 3.82, HBA 7, HBD 0, PSA 87.47, QED 0.43
Compound (SMILES): COC(=O)Cc1c(C)nc2nc(-c3ccco3)nn2c1O
InChIKey: JYXFYMLWXHYQKC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.26, ALogP 1.11, HBA 8, HBD 1, PSA 102.75, QED 0.72
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: HCBHJWBMCIZFIX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 478.59, ALogP 1.28, HBA 6, HBD 2, PSA 101.64, QED 0.55
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)NCc2ccc(C(C)C)cc2)cc1OC
InChIKey: VAKDCLHBTCOOBU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.48, ALogP 2.8, HBA 4, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): CCOC(=O)CC(NC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2)c1ccc(OC(C)C)cc1
InChIKey: FQAOECNFFCDOLI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 501.58, ALogP 4.45, HBA 6, HBD 1, PSA 97.83, QED 0.41
Compound (SMILES): CCOc1ccccc1NC(=O)C(Sc1ccccc1)c1ccccc1
InChIKey: QLNDODCQERLOMO-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 363.48, ALogP 5.56, HBA 3, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): CCOc1cc(NC(=O)c2ccc(OC)cc2)c(OCC)cc1N=C(S)NCC1CCCO1
InChIKey: QCWKCHFWZWFXTJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 473.6, ALogP 4.43, HBA 6, HBD 3, PSA 90.41, QED 0.27
Compound (SMILES): COc1cc2ncc(C(=O)NCCc3ccccc3)c(O)c2cc1OC
InChIKey: LYZFGDFDUIGTCO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.39, ALogP 2.93, HBA 5, HBD 2, PSA 80.68, QED 0.71
Compound (SMILES): O=C1C=C(NCc2ccco2)C2(CCCCC2)O1
InChIKey: UAPRLALETZHNAT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.29, ALogP 2.51, HBA 4, HBD 1, PSA 51.47, QED 0.83
Compound (SMILES): Cc1cccc(C)c1N/C=C1/C(=O)N(c2nccs2)C(=O)c2ccccc21
InChIKey: GZXAPEZOECZDCC-SFQUDFHCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.45, ALogP 4.4, HBA 5, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)NCC1CCCCC1
InChIKey: HCCMSHJXTNQTCN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.55, ALogP 3.46, HBA 3, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): CC12CCC(C(=O)NNc3ccc([N+](=O)[O-])cc3)(CC1=O)C2(C)C
InChIKey: QIMGWNHCXOHOAH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.37, ALogP 2.82, HBA 5, HBD 2, PSA 101.34, QED 0.65
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)C1CC1
InChIKey: BYBQJFBRQIIBEW-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 235.31, ALogP 1.41, HBA 2, HBD 3, PSA 53.16, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1
InChIKey: DPUCJXXBMHLQAJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 508.43, ALogP 4.15, HBA 8, HBD 1, PSA 81.51, QED 0.46
Compound (SMILES): Cc1ccc(OCCSc2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: SFUJLQMGVMFEEM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.45, ALogP 3.86, HBA 7, HBD 1, PSA 77.25, QED 0.39
Compound (SMILES): CCC(C)(C)C1CCC2(CC1)N=C(S)N(c1ccccc1)N2
InChIKey: GFWVAGCRUPZPOC-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 317.5, ALogP 4.62, HBA 3, HBD 2, PSA 27.63, QED 0.8
Compound (SMILES): Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)cc1
InChIKey: LOGNWPIEVNCXNP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.27, ALogP 3.14, HBA 4, HBD 1, PSA 68.26, QED 0.79
Compound (SMILES): OC1=C2C(=Nc3nc(SCc4ccccc4Cl)nc(O)c3C2c2ccncc2)CCC1
InChIKey: HCZGIEJMGVQKRJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.95, ALogP 5.74, HBA 7, HBD 2, PSA 91.49, QED 0.39
Compound (SMILES): CC(=O)N1CCN(Cc2nc3cc(NC(=O)Cn4nc(C)c5ccccc5c4=O)ccc3n2C)CC1
InChIKey: BPTDAJKHMJZQFJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 487.56, ALogP 1.89, HBA 8, HBD 1, PSA 105.36, QED 0.46
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O
InChIKey: NPARPQSCMPMKCO-LVZFUZTISA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 472.55, ALogP 2, HBA 8, HBD 1, PSA 102.97, QED 0.32
Compound (SMILES): COc1ccc(Oc2nc(SC)nc3ccsc23)cc1
InChIKey: VTNHOKYMZDRTPA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.4, ALogP 4.21, HBA 6, HBD 0, PSA 44.24, QED 0.53
Compound (SMILES): Nc1nc(Nc2cccc(Cl)c2)nc(NCCO)c1[N+](=O)[O-]
InChIKey: TZLRGFTYOCMVES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 8207 nM (pChEMBL 5.090000152587891)
Descriptors: MW 324.73, ALogP 1.77, HBA 8, HBD 4, PSA 139.23, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1F
InChIKey: BWUMIENFMYXANZ-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 312.34, ALogP 3.31, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc(Br)cc1
InChIKey: ZRZVSEXFVOOKLC-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 382.24, ALogP 2.67, HBA 5, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): CN(Cc1nc(-c2cccc(Cl)c2)no1)C1CCOCC1
InChIKey: XHDIKBNFGAXEIV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.78, ALogP 3, HBA 5, HBD 0, PSA 51.39, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCCCC2)cc1
InChIKey: HUURWOFXPVAULD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.48, ALogP 5.08, HBA 4, HBD 2, PSA 74.58, QED 0.62
Compound (SMILES): CCOc1ccc2nc(Nc3nc4ccc(NC(C)=O)cc4s3)sc2c1
InChIKey: SYIIIVWREFXBGP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.49, ALogP 5.01, HBA 7, HBD 2, PSA 76.14, QED 0.51
Compound (SMILES): CCC(=O)Oc1ccc(-c2cnc3ccccc3n2)cc1
InChIKey: VGHUNHMCOJGJSJ-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 278.31, ALogP 3.61, HBA 4, HBD 0, PSA 52.08, QED 0.54
Compound (SMILES): O=C(NCCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F
InChIKey: WUPWKGIDQXDIDV-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 351.77, ALogP 3.62, HBA 4, HBD 2, PSA 84.27, QED 0.45
Compound (SMILES): CNc1c2c(nn1C)CCCC2
InChIKey: NKDJNEGDJVXHKM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 165.24, ALogP 1.34, HBA 3, HBD 1, PSA 29.85, QED 0.68
Compound (SMILES): COC(=O)c1cc2occc2n1Cc1cccc(C)c1
InChIKey: GOYOQMUFKHRMDA-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 269.3, ALogP 3.38, HBA 4, HBD 0, PSA 44.37, QED 0.68
Compound (SMILES): Cc1cnc(-c2nnc(N(C)C(=O)C3CCOC3)s2)cn1
InChIKey: YTDJZDFCWZEZJZ-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 305.36, ALogP 1.3, HBA 7, HBD 0, PSA 81.1, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(C)c(CC(=O)c3ccc(Br)cc3)c(C)c2C#N)c1C
InChIKey: SLQQEMUKTPBLMH-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 522.47, ALogP 6.11, HBA 5, HBD 1, PSA 82.85, QED 0.3
Compound (SMILES): Cc1nnc(N2C(=O)c3cccc4cccc(c34)C2=O)s1
InChIKey: GSISXRVKAKLETH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 295.32, ALogP 2.8, HBA 5, HBD 0, PSA 63.16, QED 0.65
Compound (SMILES): O=C(OC(C(=O)NCc1cccs1)c1ccccc1Cl)c1ccco1
InChIKey: LPNAQQDGUDGMSF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.83, ALogP 4.21, HBA 5, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCC2(CC1)OCCO2
InChIKey: BNZZNWFNGCLSBK-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.33, ALogP 1.15, HBA 6, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): COc1ccc(-c2nc(CNS(=O)(=O)c3cc(OC)ccc3OC)cs2)cc1
InChIKey: GXZGKEJIKIKOHA-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 420.51, ALogP 3.31, HBA 7, HBD 1, PSA 86.75, QED 0.6
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCC(N)=O)ccc3C2=O)cc1OC
InChIKey: FYEVYTIYUXVOQT-IUXPMGMMSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.35, ALogP 2.18, HBA 6, HBD 1, PSA 97.08, QED 0.8
Compound (SMILES): CC1(C)Cc2c(sc3nnn(Cc4ccccc4)c(=O)c23)CO1
InChIKey: FTQLZJZYEWTHJG-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 327.41, ALogP 2.75, HBA 6, HBD 0, PSA 57.01, QED 0.73
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C(C(=O)c4ccccc4)C=CN2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1
InChIKey: LDDJGQKLJHFNQV-CWTOASCOSA-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 522.99, ALogP 5.03, HBA 5, HBD 0, PSA 74.76, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: CNWKXNSKCYUCHN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.53, ALogP 3.86, HBA 5, HBD 3, PSA 92.35, QED 0.32
Compound (SMILES): Cc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1
InChIKey: CRRDAXPCCFEKBN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.45, ALogP 6.05, HBA 3, HBD 1, PSA 42.24, QED 0.58
Compound (SMILES): Clc1ccc(-n2nnnc2-c2cnc(-c3ccncc3)nc2-c2cccs2)cc1
InChIKey: BQVHJQPCNMOJBF-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 417.89, ALogP 4.56, HBA 8, HBD 0, PSA 82.27, QED 0.43
Compound (SMILES): N#Cc1cc(-c2ccccc2)cn(Cc2c(Cl)cccc2Cl)c1=O
InChIKey: BTWTVDCLIHVMOE-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 355.22, ALogP 4.74, HBA 3, HBD 0, PSA 45.79, QED 0.68
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: VVDLSMYLMOEYEG-IZZDOVSWSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.27, ALogP 4.99, HBA 3, HBD 1, PSA 59.06, QED 0.48
Compound (SMILES): C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCCC)n2C)cc1OC
InChIKey: ZEZCGNDMNSACMS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 2.46, HBA 7, HBD 1, PSA 91.14, QED 0.6
Compound (SMILES): CC(C)SC1=NC(/C=C/c2c(Cl)cccc2Cl)=CC(C)(C)N1
InChIKey: JXIOCQTVUSXBEH-CMDGGOBGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.33, ALogP 5.77, HBA 3, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): COC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCC3
InChIKey: QQPRPPJQIFADIH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.48, ALogP 2.52, HBA 7, HBD 0, PSA 70.3, QED 0.62
Compound (SMILES): COc1ccccc1NCC(O)Cn1c2ccccc2c2ccccc21
InChIKey: OPDGQHAPKWKCRT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.43, ALogP 4.28, HBA 4, HBD 2, PSA 46.42, QED 0.55
Compound (SMILES): Br.N=C1CCCN1CC(=O)c1ccc(Cl)cc1
InChIKey: MHJJLRWHQRUYDJ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  6010.47 nM (pChEMBL 5.2210001945495605)
Descriptors: MW 236.7, ALogP 2.6, HBA 2, HBD 1, PSA 44.16, QED 0.82
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: NCKTULMHFPQZGF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.52, ALogP 2.55, HBA 6, HBD 0, PSA 68.31, QED 0.74
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCOCC3)c3ccccc23)cc1
InChIKey: JMKCRYLIQIJGLY-DHZHZOJOSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 420.51, ALogP 3.24, HBA 6, HBD 1, PSA 63.93, QED 0.45
Compound (SMILES): CCS(=O)(=O)N1CCN(Cc2c[nH]c3ccccc23)CC1.O=C(O)C(=O)O
InChIKey: MKYUSDQLZPNVIE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.42, ALogP 1.64, HBA 3, HBD 1, PSA 56.41, QED 0.93
Compound (SMILES): Cc1cc(C(=O)NNc2ccc(C)c(C)c2)no1
InChIKey: KZSDKSXIOMQLTI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 8578 nM (pChEMBL 5.070000171661377)
Descriptors: MW 245.28, ALogP 2.36, HBA 4, HBD 2, PSA 67.16, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)C2=O)cc1
InChIKey: IGBFDMWQCSCKOV-LPYMAVHISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 472.5, ALogP 3.63, HBA 5, HBD 3, PSA 120.74, QED 0.37
Compound (SMILES): CC(=O)c1ccc(OCCCOc2cccc3cccnc23)cc1
InChIKey: NMLSVTUCTNWDJI-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 321.38, ALogP 4.29, HBA 4, HBD 0, PSA 48.42, QED 0.48
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1OC
InChIKey: IGNGBYMICMKFLP-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.39, ALogP 2.35, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)c1
InChIKey: QIHXMBJALJURIC-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 450.54, ALogP 2.75, HBA 8, HBD 1, PSA 110.72, QED 0.53
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CC(N)=O
InChIKey: RLQCLAMFKRASNX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.35, ALogP -0.71, HBA 7, HBD 2, PSA 119.01, QED 0.77
Compound (SMILES): COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc12.Cl
InChIKey: MBCMCJSUMFRZGX-HCUGZAAXSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49706 nM (pChEMBL 4.303999900817871)
Descriptors: MW 417.56, ALogP 3.98, HBA 7, HBD 0, PSA 54.9, QED 0.52
Compound (SMILES): C#Cc1ccc([C@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1
InChIKey: PLZBPSXQWYMYHI-RYCFQHDISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 566.65, ALogP 4.16, HBA 7, HBD 1, PSA 80.7, QED 0.41
Compound (SMILES): Cl.Oc1cccc(C(O)CNCc2ccc(OCc3ccc(Cl)cc3Cl)cc2)c1
InChIKey: GCNPZCKAVWVKTO-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 418.32, ALogP 5.1, HBA 4, HBD 3, PSA 61.72, QED 0.48
Compound (SMILES): Cc1cccc(C2(c3cccc(C)c3)OC(=O)c3ccccc32)c1
InChIKey: KROILPPVVWCRKD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.38, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIKey: HZNFDKGSXFYOQI-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 455.48, ALogP 5.34, HBA 5, HBD 1, PSA 72.47, QED 0.28
Compound (SMILES): Cc1ccc(CONC(=O)c2ccccc2)cc1
InChIKey: AQSPHXTXBCUXRV-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 241.29, ALogP 2.86, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(C)c2)c2nc(-c3ccccc3)c(C#N)c(=O)n12
InChIKey: CJSSZZHQFWDNMM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.41, ALogP 2.9, HBA 8, HBD 0, PSA 102.28, QED 0.49
Compound (SMILES): COc1ccccc1-n1c(=S)sc2c(=O)n(Cc3ccco3)c(SC)nc21
InChIKey: VTZVLNSPVWFCSL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 417.54, ALogP 4.35, HBA 9, HBD 0, PSA 62.19, QED 0.27
Compound (SMILES): Cc1nc(S)c(C#N)c2c1CCCC2
InChIKey: NBBIVWBHKOGCDQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 204.3, ALogP 2.43, HBA 3, HBD 1, PSA 36.68, QED 0.66
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3ccco3)c2)cc1
InChIKey: ONHPRIRTFPVQOA-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 457.51, ALogP 3.18, HBA 7, HBD 2, PSA 110.11, QED 0.56
Compound (SMILES): CCc1ccc(NC(=O)CSc2ccccn2)cc1
InChIKey: VEWUPGXLONMZIO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.37, ALogP 3.37, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCCCc1ccccc1N=C(S)NC1CCCC1
InChIKey: ZXAICCRZANKPJP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.45, ALogP 4.48, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): O=C(CSc1nccn1-c1ncc(C(F)(F)F)cc1Cl)c1ccc(Br)cc1
InChIKey: VTXFWUKUUNQBRX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.71, ALogP 5.68, HBA 5, HBD 0, PSA 47.78, QED 0.35
Compound (SMILES): Br.CCN1CCN(CC(=O)c2ccc(OC)cc2)CC1
InChIKey: HCXNXJCBCQOHLF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 262.35, ALogP 1.52, HBA 4, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): O=C(NCc1ccco1)C12CC3CC(C1)CC(C(=O)NCc1ccco1)(C3)C2
InChIKey: YOALBDJLSXWTOD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.46, ALogP 3.39, HBA 4, HBD 2, PSA 84.48, QED 0.8
Compound (SMILES): c1ccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1
InChIKey: BQHQWRFAGHFKBN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.39, ALogP 4.16, HBA 5, HBD 0, PSA 44.24, QED 0.67
Compound (SMILES): CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.Cl
InChIKey: IEZWOCMXODGOBQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 471.63, ALogP 5.69, HBA 5, HBD 0, PSA 53.51, QED 0.29
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)o2)cc1
InChIKey: ZZTDOUFMOFPWGX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.32, ALogP 3.56, HBA 5, HBD 0, PSA 51.81, QED 0.69