lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)/C=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1
InChIKey: JFMXGJMLYHUYNS-FOWTUZBSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.35, ALogP 2.79, HBA 5, HBD 0, PSA 79.05, QED 0.49
Compound (SMILES): O=C(NNC(=O)c1ccc2ccccc2c1O)c1cccs1
InChIKey: AGIKJZQUWBCKKA-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 312.35, ALogP 2.68, HBA 4, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): CSc1cc(-c2ccccc2)nc(O)c1C#N
InChIKey: LMJDNUBVFKYAGS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 242.3, ALogP 3.05, HBA 4, HBD 1, PSA 56.91, QED 0.82
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCc1c[nH]c2ccccc12
InChIKey: RUIGHYROBQVHSE-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 606.72, ALogP 6.23, HBA 7, HBD 1, PSA 105.77, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: JQXNXDRSRZITLS-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 441.47, ALogP 3.44, HBA 6, HBD 1, PSA 118.85, QED 0.42
Compound (SMILES): O=C(c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCCCC1
InChIKey: DWJZGTNNROOOQQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.35, ALogP 3.44, HBA 5, HBD 0, PSA 63.39, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sc4ccccc4c32)c1
InChIKey: QPPSZKRTTDPGNL-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 491.96, ALogP 4.67, HBA 7, HBD 1, PSA 82.33, QED 0.39
Compound (SMILES): COc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1CCc1ccccc1
InChIKey: HNCCYCPTXKKMBW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.4, ALogP 3.22, HBA 4, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)c1
InChIKey: PWKOZRGAKTZCHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 392.43, ALogP 3.47, HBA 3, HBD 1, PSA 76.44, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)CC#N)cc1OC
InChIKey: FQSFOQOBZIALFQ-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 220.23, ALogP 1.56, HBA 4, HBD 1, PSA 71.35, QED 0.84
Compound (SMILES): CCOC(=O)C(C)Sc1ncc(-c2ccc(Cl)cc2)cn1
InChIKey: OJPNKQSLSRVERW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 322.82, ALogP 3.84, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): CSc1ccccc1-c1nnc(-c2ccccc2)o1
InChIKey: XNQSCZPDOBRILD-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 268.34, ALogP 4.13, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CC(C)Cc1c(C#N)c(S)nc2c1CCCC2
InChIKey: MTTRFZQQCCNCFR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 246.38, ALogP 3.32, HBA 3, HBD 1, PSA 36.68, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc[nH]1
InChIKey: OTVNXYQKOLOLGW-HWKANZROSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.25, ALogP 2.64, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2ccccc2Cl)n1
InChIKey: VCIQGLKXHHUOOL-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 314.2, ALogP 3.76, HBA 4, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: VHXFGXNWYCFAJL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 510.6, ALogP 3.4, HBA 8, HBD 2, PSA 127.35, QED 0.33
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)N3CCCCC3)o2)cc1
InChIKey: MXARPAXHTWCMQO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.44, ALogP 2.77, HBA 6, HBD 0, PSA 68.46, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(-n3c(C)c(C(C)=O)c(C(C)=O)c3C)sc2C)cc1
InChIKey: GQJDOTJTDYSXJW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.49, ALogP 4.94, HBA 6, HBD 0, PSA 61.19, QED 0.59
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccco3)C(=O)N3CCCC3)c(O)nc12
InChIKey: GSGOLUZWFWJVFX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.43, ALogP 4.06, HBA 4, HBD 1, PSA 69.81, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCOCC3)nc3ccccn3c2=O)cc1
InChIKey: OJORZKVERSHWEO-NBVRZTHBSA-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 436.49, ALogP 2.18, HBA 8, HBD 0, PSA 104.77, QED 0.58
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2C(=S)NC(=O)C2CC(C)C)c1C
InChIKey: UAWXOIGLGGWPNG-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 368.52, ALogP 2.74, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)C3CCCCC3)cc2N)cc1
InChIKey: ZZMLKVFSBMETBX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.44, ALogP 2.2, HBA 8, HBD 1, PSA 113.51, QED 0.79
Compound (SMILES): CCc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)CCCC3
InChIKey: SHVQDYUDVRFCFR-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 387.53, ALogP 4.13, HBA 6, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): CSc1nc(N)n2nc(-c3ccccc3)cc2n1
InChIKey: VIIDTEVOTIWLQP-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 257.32, ALogP 2.1, HBA 6, HBD 1, PSA 69.1, QED 0.71
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1
InChIKey: ORBCMIHRHDKNRH-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 389.46, ALogP 2.45, HBA 5, HBD 1, PSA 95.91, QED 0.81
Compound (SMILES): Cc1csc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)n1
InChIKey: KBJUIEIYGDHCEY-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 420.52, ALogP 1.65, HBA 10, HBD 1, PSA 111.77, QED 0.49
Compound (SMILES): CCCCc1c(C)nc2nc3ccccc3n2c1O
InChIKey: ICIBIODVCOXQSI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 255.32, ALogP 3.24, HBA 4, HBD 1, PSA 50.42, QED 0.78
Compound (SMILES): CCCCC(=O)NC(c1cccc([N+](=O)[O-])c1)c1c(OC(C)=O)ccc2ccccc12
InChIKey: FPXPKGRYWPJFTD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.47, ALogP 5.07, HBA 5, HBD 1, PSA 98.54, QED 0.24
Compound (SMILES): CCCc1nc2c(C)ccc(C)c2c(N)c1CC
InChIKey: SSTUPIPLYQHLDC-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 242.37, ALogP 3.95, HBA 2, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: ALVMYTXDIDVNBL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.45, ALogP 3.96, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): COc1ccc(C(=O)OCC(=O)c2cc(OC)ccc2OC)c(OC)c1
InChIKey: OYBLRXOWJNQPPG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.36, ALogP 2.76, HBA 7, HBD 0, PSA 80.29, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(CC(O)COc3ccccc3)CC2)cc(OC)c1OC.Cl
InChIKey: HISMHHVDNPLWQQ-RRABGKBLSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.54, ALogP 2.31, HBA 7, HBD 1, PSA 80.7, QED 0.55
Compound (SMILES): C=CCSc1nnc2n(-c3ccccc3OC)c(=O)c3c4c(sc3n12)CCC4
InChIKey: HWWMSWMQNJKXEL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 410.52, ALogP 3.87, HBA 8, HBD 0, PSA 61.42, QED 0.37
Compound (SMILES): Cn1c(=S)c2nc(SCc3cccnc3)[nH]c2n(C)c1=O
InChIKey: QWBLDCDLJHPULD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.42, ALogP 2.02, HBA 7, HBD 1, PSA 68.5, QED 0.59
Compound (SMILES): Cc1ccc(OC(C)C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1
InChIKey: WKOXYIKIELUZSJ-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 452.58, ALogP 5.13, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): CC1(C)Cc2nc(N3CCOCC3)c(C#N)cc2CO1
InChIKey: MQVYLWPNIPHWST-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.34, ALogP 1.64, HBA 5, HBD 0, PSA 58.38, QED 0.78
Compound (SMILES): CCOc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: XSVONEDULIYGLS-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 409.51, ALogP 2.8, HBA 6, HBD 1, PSA 101.74, QED 0.75
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: YCBMQKZFUNXSMN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.33, ALogP 3.23, HBA 5, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): CCCc1cc(-c2nnc(S)n2C(C)c2ccccc2)cs1
InChIKey: CAWOEGSOGDTGOS-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 329.49, ALogP 4.86, HBA 5, HBD 1, PSA 30.71, QED 0.68
Compound (SMILES): COc1ccc(-c2cc3ccc(OCC(=O)NCC4CCC(C(=O)O)CC4)cc3oc2=O)cc1
InChIKey: DQRFYZHSCPBJSJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 465.5, ALogP 3.85, HBA 6, HBD 2, PSA 115.07, QED 0.49
Compound (SMILES): COc1cc(NC(=O)CN2CCC(Cc3ccccc3)CC2)c(C)cc1[N+](=O)[O-]
InChIKey: WQOUFSBQBICTGZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.48, ALogP 3.81, HBA 5, HBD 1, PSA 84.71, QED 0.57
Compound (SMILES): CCCCn1c(-c2ccccc2)nnc1-c1ccccc1
InChIKey: GJEBQBDUMKDUCL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.37, ALogP 4.41, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): COc1ccc(OCc2ccc(-c3nc4ccccc4c(=O)n3N)o2)cc1
InChIKey: HOFMNTAMKYMTOV-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 363.37, ALogP 2.96, HBA 7, HBD 1, PSA 92.51, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CSCc2c(C)noc2C)cc1C
InChIKey: XDSMYBCCVAGNHG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.42, ALogP 3.78, HBA 4, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(F)cc2)n1
InChIKey: LIEQNFQFBUWUFS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.87, ALogP 3.8, HBA 5, HBD 1, PSA 89.02, QED 0.64
Compound (SMILES): c1ccc(-c2noc(CSc3nnnn3-c3ccccc3)n2)cc1
InChIKey: AIWGSZGJPSCRBJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.38, ALogP 3, HBA 8, HBD 0, PSA 82.52, QED 0.52
Compound (SMILES): CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIKey: UEUXGKMHLBHOJZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.56, ALogP 2.83, HBA 7, HBD 0, PSA 65.06, QED 0.59
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nc4ccccc4nc3Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: OWLSMZLCYXPMGH-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 519.07, ALogP 5.32, HBA 6, HBD 0, PSA 58.56, QED 0.31
Compound (SMILES): CCc1cccc(C)c1NC(=O)Cn1nc(C)n2cccc2c1=O
InChIKey: FKODVKCGKNLISA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 2.31, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): C1COCCO1.Cc1ccc2nc(Nc3nc(C)cc(-c4ccccc4)n3)nc(O)c2c1
InChIKey: VGKWJLZBOAMQAY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.5
Compound (SMILES): CCC(C)[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: VEULLLNZXWXERE-RUINGEJQSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.4, ALogP 4.1, HBA 3, HBD 3, PSA 87.66, QED 0.71
Compound (SMILES): CN1CCC(C2Oc3cc(Cl)ccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIKey: OCCPKGXQYRRRFE-BTJKTKAUSA-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 345.9, ALogP 5.27, HBA 3, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): C=CCc1c(C)nc2nc(SCC(=O)Nc3ccc(C)c(C)c3)nn2c1C
InChIKey: FZOYIXWVPZAVOR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.51, ALogP 3.82, HBA 6, HBD 1, PSA 72.18, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccccc2o1
InChIKey: JJZXIMHWWAENGR-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 237.26, ALogP 3.69, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCC2CCCC2)cc1
InChIKey: DEXCGFCKQMIHEC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.57, ALogP 6.01, HBA 2, HBD 1, PSA 45.33, QED 0.53
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NCc3cccc(Cl)c3)ccc2CO)CC1
InChIKey: IYJHGYFJJHWCEN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 473.96, ALogP 3.11, HBA 5, HBD 3, PSA 107.97, QED 0.57
Compound (SMILES): N#Cc1ccc(CN2CCCC3(CCN(C(=O)Oc4ccccc4)CC3)C2)cc1
InChIKey: GUKBUJLDXORZQN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.5, ALogP 4.44, HBA 4, HBD 0, PSA 56.57, QED 0.78
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCc2ccccc21
InChIKey: HYBWCNFLCICORI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.24, ALogP 5.16, HBA 3, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): Cc1nnc(SCc2ccc3c(c2)OCO3)s1
InChIKey: JNGHEJGLFJRSBJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.35, ALogP 2.87, HBA 6, HBD 0, PSA 44.24, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1
InChIKey: YCJJKPFHLYUSRW-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 335.41, ALogP 3.44, HBA 4, HBD 1, PSA 48.72, QED 0.8
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccc(OC)c(OC)c4)nn32)cc1
InChIKey: ZFZQUINCNCEESO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 498.54, ALogP 4.29, HBA 9, HBD 2, PSA 112.42, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1
InChIKey: SOSZKEGVLDZGGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.54, ALogP 3.96, HBA 4, HBD 1, PSA 79.37, QED 0.59
Compound (SMILES): CN1C(=O)C(=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N(C)C1=O
InChIKey: CPXZGMBARJZADU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.35, ALogP 0.87, HBA 7, HBD 0, PSA 113.3, QED 0.33
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)o2)cc1
InChIKey: FGXMWWPGNDAJCH-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 506.61, ALogP 3.52, HBA 9, HBD 1, PSA 123.86, QED 0.39
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1c1cccc(Br)c1
InChIKey: UNANWAJNTACVAV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.2, ALogP 3.15, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1Cc1ccc(F)cc1
InChIKey: YSENULRQYGIRHS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.43, ALogP 3.88, HBA 6, HBD 2, PSA 98.97, QED 0.45
Compound (SMILES): CN1C=CC=C/C1=C1/N=C(c2ccccc2)OC1=O
InChIKey: BITUDWGONJCQTJ-SEYXRHQNSA-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 252.27, ALogP 2.22, HBA 4, HBD 0, PSA 41.9, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: MUGFDRYLKPLRIQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 317.4, ALogP 3.57, HBA 5, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIKey: LDIQWDNBCCDRQR-ZDUSSCGKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.46, ALogP 1.34, HBA 7, HBD 3, PSA 139.48, QED 0.54
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2nc[nH]n2)cc1
InChIKey: XNJPDHXADLBUIW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.47, ALogP 3.28, HBA 6, HBD 1, PSA 83.47, QED 0.65
Compound (SMILES): c1cncc(-c2nc3ccccc3o2)c1
InChIKey: GTVLGQYUIJMHMA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 196.21, ALogP 2.89, HBA 3, HBD 0, PSA 38.92, QED 0.6
Compound (SMILES): CCCCn1c2ccc(F)cc2c2nnc(NN)nc21
InChIKey: LYIKBUAPPOPDJZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 274.3, ALogP 2.2, HBA 6, HBD 2, PSA 81.65, QED 0.56
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc(C(F)(F)F)c1
InChIKey: WSARRBFWPOIJFG-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 427.45, ALogP 2.65, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): Nc1nn2c(C(F)(F)F)cc(O)nc2c1N=Nc1cccc(F)c1
InChIKey: FDBJTLYIYOVPFQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.24, ALogP 3.59, HBA 7, HBD 2, PSA 101.16, QED 0.55
Compound (SMILES): COc1cc(NCc2ccccc2O)c2ncccc2c1
InChIKey: CXGNSWUILAKOTG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 280.33, ALogP 3.56, HBA 4, HBD 2, PSA 54.38, QED 0.77
Compound (SMILES): COc1ccc(-c2nnc(S)n2C2CCCCC2)cc1
InChIKey: NSAJUYMRPAVLGA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.4, ALogP 3.75, HBA 5, HBD 1, PSA 39.94, QED 0.87
Compound (SMILES): COc1ccc2c(C)cc(S)nc2c1
InChIKey: QJNQZUVUCGOPFS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 205.28, ALogP 2.84, HBA 3, HBD 1, PSA 22.12, QED 0.72
Compound (SMILES): CCc1ccccc1N=C(S)NCCSc1ccc(Cl)cc1
InChIKey: QGCNPVYSLSBXBU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.94, ALogP 5.2, HBA 2, HBD 2, PSA 24.39, QED 0.25
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)NCc2cccnc2)c1
InChIKey: WINCJZXSSVSPQF-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 329.43, ALogP 2.67, HBA 4, HBD 2, PSA 63.25, QED 0.83
Compound (SMILES): Cc1ccc(C)c(Cn2c(CO)nc3ccccc32)c1
InChIKey: RZRPPZWEPMDGEI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human TNF measured after 6 mins by surface plasmon resonance
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 266.34, ALogP 3.19, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): O=C(COc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: SOUBFYITSALFGH-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 366.46, ALogP 1.66, HBA 5, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): CC(C)C(C)(C#N)NC(=O)CSc1nc(O)c2c(-c3ccccc3)csc2n1
InChIKey: VLSINZIVCYNFRO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.54, ALogP 4.21, HBA 7, HBD 2, PSA 98.9, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)NCc2ccc3c(c2)OCO3)c1N
InChIKey: RVDDQGWQONGYOM-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 458.86, ALogP 1.82, HBA 9, HBD 3, PSA 142.62, QED 0.49
Compound (SMILES): CN1C(=O)C2(c3ccccc31)N(C)CC(c1ccccc1)C21SC(=S)N(Cc2ccco2)C1=O
InChIKey: MPVNNLAKGHBISK-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 489.62, ALogP 3.98, HBA 6, HBD 0, PSA 57, QED 0.52
Compound (SMILES): CCN(CC)c1nc(C)c(C(C)=O)cc1C#N
InChIKey: WGZCYEAMEDFFJX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.3, ALogP 2.31, HBA 4, HBD 0, PSA 56.99, QED 0.75
Compound (SMILES): CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1
InChIKey: CQTGQCGDQYULOO-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 380.41, ALogP 3.72, HBA 8, HBD 3, PSA 128.23, QED 0.4
Compound (SMILES): COC(=O)c1cc2c(=O)n3ccccc3nc2n(C)c1=N
InChIKey: ZBKZMFSAWQLRBG-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 284.28, ALogP 0.45, HBA 7, HBD 1, PSA 89.45, QED 0.52
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: INNSVTOMNRPJFG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.47, ALogP 2.36, HBA 6, HBD 2, PSA 113.01, QED 0.7
Compound (SMILES): COCCN1Cc2cccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c2C1=O
InChIKey: YDGCCPHTJMOROR-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 407.51, ALogP 2.87, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): O=C(NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(Cl)cc1
InChIKey: AKBAWETZQQHGRJ-TZMCWYRMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.89, ALogP 2.64, HBA 4, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): COc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCc3ccc(CO)cc3)C2)cc1
InChIKey: RFXNVLVMSLCBFH-FXAWDEMLSA-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 370.4, ALogP 3.2, HBA 5, HBD 2, PSA 85.22, QED 0.78