lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCN(c2ccccc2OC)CC1
InChIKey: ATSNFIMHEFCEGQ-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 424.5, ALogP 2.51, HBA 7, HBD 0, PSA 68.94, QED 0.57
Compound (SMILES): N#Cc1c2n(c3c(=O)n(Cc4ccc(Cl)cc4)cnc13)CCCCC2
InChIKey: RJAVZBWLBKFAQQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.83, ALogP 3.5, HBA 5, HBD 0, PSA 63.61, QED 0.71
Compound (SMILES): C=C(C)COc1ccc2c(CC)cc(=O)oc2c1C
InChIKey: UDDAUZMDZDUXOH-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 258.32, ALogP 3.62, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): COc1ccc(C(F)(F)F)cc1N/C=C\c1nnnn1-c1ccc(C)cc1
InChIKey: XBBWCZQGPLKBPG-KTKRTIGZSA-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 375.35, ALogP 4.08, HBA 6, HBD 1, PSA 64.86, QED 0.73
Compound (SMILES): CC(=O)N=c1nc(S)ss1
InChIKey: MOFKZGWCLBNHNS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 192.29, ALogP 0.94, HBA 5, HBD 1, PSA 42.32, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)c1sc2ncn(Cc3ccc(C)cc3)c(=O)c2c1C
InChIKey: KELCWQHFPKQQEE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.51, ALogP 4.38, HBA 6, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): COc1ccc(OC)c(-c2cc(-c3cccnc3)nc(N)c2C#N)c1
InChIKey: NJMAOFNJCLSNQY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.36, ALogP 3.28, HBA 6, HBD 1, PSA 94.05, QED 0.79
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1nnc(-c2ccncc2)s1
InChIKey: VTEPZEONRNPAAH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.34, ALogP 2.76, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): CCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O
InChIKey: LSPQIFQBLHSSEU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.32, ALogP 3.02, HBA 4, HBD 0, PSA 56.51, QED 0.79
Compound (SMILES): COCCn1c(COc2ccc(C)cc2)nc2ccccc21
InChIKey: IJMQQIJXAOPUNQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.37, ALogP 3.57, HBA 4, HBD 0, PSA 36.28, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(Oc3ccc(Cl)cc3)c3ccccc3n2)c1
InChIKey: YVZXDTFUGPMJQO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.79, ALogP 5.65, HBA 5, HBD 0, PSA 78.15, QED 0.34
Compound (SMILES): Cc1ccc(NC(NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1
InChIKey: BHJSQVIKIJQVTA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 363.7, ALogP 4.59, HBA 3, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CC(C)CNC(=O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: HURKCCYEJMCGAM-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 323.19, ALogP 3.49, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): CCCN1CCN(C(=O)c2cccc3c2C(=O)N(CCOC)C3)CC1
InChIKey: AEONYYYVUMADME-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.44, ALogP 1.46, HBA 4, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): CC(C)CCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: KADXTVYOLIZYFU-OUKQBFOZSA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.41, ALogP 5.25, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)c1cccnc1
InChIKey: CVFLOWUXPAKUMH-GXDHUFHOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 432.55, ALogP 2.59, HBA 7, HBD 2, PSA 91.4, QED 0.41
Compound (SMILES): O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(Br)o1
InChIKey: QGAFALXKBIYPTN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.19, ALogP 4.5, HBA 5, HBD 1, PSA 81.16, QED 0.56
Compound (SMILES): COc1c2c(cc3oc(C)cc(=O)c13)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C2
InChIKey: QVGFPTYGKPLXPK-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 452.46, ALogP 0.01, HBA 10, HBD 4, PSA 148.05, QED 0.49
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cn2)cc1
InChIKey: BXZUIDVBJBUILK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.23, ALogP 3.34, HBA 5, HBD 1, PSA 79.73, QED 0.85
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1
InChIKey: PVWIJNQCLGKHBY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.31, ALogP 1.36, HBA 7, HBD 2, PSA 118.71, QED 0.87
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NC1CCCCC1
InChIKey: OIONHWGHAYHIND-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 412.58, ALogP 4.46, HBA 6, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): CCC(O)(CC)C(=O)NN(C(=O)Nc1csc2c1CCCC2)c1ccccc1
InChIKey: IIRWBKDPGJBANY-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 401.53, ALogP 4.25, HBA 4, HBD 3, PSA 81.67, QED 0.66
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc21
InChIKey: IKZDWODSOUDHOQ-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 429.54, ALogP 2.37, HBA 5, HBD 0, PSA 70.16, QED 0.73
Compound (SMILES): O=C(OCc1nc2ccccc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F
InChIKey: XAUDRYNVUQQMSZ-HNNXBMFYSA-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 420.49, ALogP 3.33, HBA 6, HBD 0, PSA 76.57, QED 0.59
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2c(C)nc3cc(-c4ccccc4)nn3c2C)CC1
InChIKey: ZWHUBLQKIGLEBR-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 434.54, ALogP 3.75, HBA 6, HBD 0, PSA 76.8, QED 0.55
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)c(C)c1
InChIKey: NWRFZVUSLNOCDP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.86, ALogP 5.18, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): Oc1nc(-c2ccc(Cl)cc2)nc2c1cnn2-c1ccccc1
InChIKey: JNLLFPNYIDTDGH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 322.76, ALogP 3.84, HBA 5, HBD 1, PSA 63.83, QED 0.61
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1
InChIKey: ALFXWENBLFJONZ-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 377.26, ALogP 3.55, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCOc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1
InChIKey: CWOZZNBMQSEEAL-GDNBJRDFSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.32, ALogP 3.46, HBA 4, HBD 0, PSA 48.42, QED 0.64
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccncc1
InChIKey: WWHAQTXUFGXWME-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.81, ALogP 4.17, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CN(C)c1ccc(C2C3CCCc4ccccc4C3=NN2C)cc1
InChIKey: ZEGXDKXOBNMNHM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.45, ALogP 4.1, HBA 3, HBD 0, PSA 18.84, QED 0.83
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: GPKJTRJOBQGKQK-INIZCTEOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2cccs2)n2ccc(C(C)=O)cc12
InChIKey: PDQZDEARESSTPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.39, ALogP 3.61, HBA 6, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): CCCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
InChIKey: XRNDJKQCWIBOHJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.38, ALogP 4.13, HBA 4, HBD 0, PSA 44.37, QED 0.64
Compound (SMILES): O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)NCC1CCCO1
InChIKey: ILLBTCOLDMNEPU-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 408.32, ALogP 3.29, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CC1CCN(C(=O)C(Cc2ccccc2)n2cccc2)CC1
InChIKey: SGMAGCCSTKAITA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.41, ALogP 3.53, HBA 2, HBD 0, PSA 25.24, QED 0.85
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cnn3ccccc23)c1
InChIKey: YPNWFDZOANAVFB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.79, HBA 4, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C
InChIKey: AYBNPXPWXDZLKJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 434.52, ALogP 4.71, HBA 7, HBD 1, PSA 93.78, QED 0.32
Compound (SMILES): O=C(OCc1ccccn1)c1ccc(COc2ccc3ccccc3c2)o1
InChIKey: SBFYJZXUKFICOD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 4.76, HBA 5, HBD 0, PSA 61.56, QED 0.46
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: BKMDXBDBHKZTCL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 403.53, ALogP 2.7, HBA 4, HBD 1, PSA 73.48, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Cc2sc(C)nc2-c2ccc(C)cc2)cc1
InChIKey: AGBNUGMAZLDQCH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.46, ALogP 4.92, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCC#N
InChIKey: XGWOCOPXCUBDKO-KRXBUXKQSA-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 309.32, ALogP 3.2, HBA 5, HBD 1, PSA 79.55, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3c(s2)CCC3)CC1
InChIKey: GLAOCXAZECLJMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.46, ALogP 3.21, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC1CN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC(C)O1
InChIKey: HFDQYYVFVKIRDR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 402.47, ALogP 4.84, HBA 5, HBD 0, PSA 43.18, QED 0.49
Compound (SMILES): CN(C)CCCc1c2ccccc2nc2ccc(Cl)cc12.O=P(O)(O)O
InChIKey: BQWNYBYIBGENRY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.82, ALogP 4.54, HBA 2, HBD 0, PSA 16.13, QED 0.66
Compound (SMILES): CSc1nc(-c2ccccc2)nn1C(=O)c1ccc(Cl)cc1
InChIKey: RADILMMZLYFGHA-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 329.81, ALogP 4.01, HBA 5, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): N#CC(C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCCC1
InChIKey: NKIVOSNKOKGQNL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.44, ALogP 3.15, HBA 5, HBD 1, PSA 81.91, QED 0.74
Compound (SMILES): CCn1nc(C)c(Oc2ccccc2O)c1C
InChIKey: JNOXWZLWRZNRTJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.28, ALogP 3.02, HBA 4, HBD 1, PSA 47.28, QED 0.88
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2nc(-c2ccco2)n1-c1ccccc1
InChIKey: ODPYXSLKKHJWGY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.37, ALogP 3.83, HBA 6, HBD 0, PSA 65.85, QED 0.49
Compound (SMILES): CCOC(=O)c1cc2c(nc1N)CC(C)(CC)OC2
InChIKey: WEWNGEFMBVMVAP-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 264.32, ALogP 2.08, HBA 5, HBD 1, PSA 74.44, QED 0.85
Compound (SMILES): OCCC1CN(Cc2c(O)ccc3ccccc23)CCN1CCc1ccccc1
InChIKey: HGTYCMHBEZWDJZ-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 390.53, ALogP 3.66, HBA 4, HBD 2, PSA 46.94, QED 0.65
Compound (SMILES): COC(=O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12
InChIKey: PMNCDEVNRMCBHT-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 2555 nM (pChEMBL 5.590000152587891)
Descriptors: MW 328.37, ALogP 3.7, HBA 5, HBD 0, PSA 52.08, QED 0.42
Compound (SMILES): Oc1ccc(Cl)cc1-c1cc(-c2ccccc2Cl)[nH]n1
InChIKey: ZMXHUXDIJUDGPM-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 305.16, ALogP 4.76, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): Cc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1C
InChIKey: JPDZBDYUZKBBCI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.48, ALogP 2.94, HBA 5, HBD 0, PSA 69.46, QED 0.8
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: OWLQILLNSWZVFU-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 423.88, ALogP 2.32, HBA 6, HBD 1, PSA 105.67, QED 0.56
Compound (SMILES): FC(F)Oc1ccc(NC(=S)N2CCc3ccccc32)cc1
InChIKey: KYSVJZLMXOGHNM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.36, ALogP 4.05, HBA 2, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): O=C(COc1ccccc1)N(Cc1cc2ccccc2nc1O)CC1CCCO1
InChIKey: YYEABTMHNQCRES-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.46, ALogP 3.53, HBA 5, HBD 1, PSA 71.89, QED 0.67
Compound (SMILES): CCCN1C(=O)/C(=C/C=C2\N(CC)c3ccccc3C2(C)C)SC1=S
InChIKey: XHJPGKJKEHAANQ-LSQIQBGYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.56, ALogP 4.84, HBA 4, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): Cc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1cccn1-c1ncccn1
InChIKey: YUCZJYXPDBNCMY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.53, ALogP 5.2, HBA 4, HBD 1, PSA 49.74, QED 0.44
Compound (SMILES): C=CCn1c(SCC(=O)NCC2CCCO2)nnc1C1CCCCC1
InChIKey: CNAQPQFNPPUCDX-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 364.52, ALogP 2.9, HBA 6, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccc(N(C)C)cc4)n3)CC2)cc1
InChIKey: SLDWCDHKIGVMNJ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 421.51, ALogP 1.76, HBA 8, HBD 0, PSA 79.62, QED 0.6
Compound (SMILES): CC(Sc1ncc(S(=O)(=O)c2ccc(C(C)C)cc2)c(N)n1)C(=O)Nc1ccccc1
InChIKey: XFVMFGNKIYYPLT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.59, ALogP 4.13, HBA 7, HBD 2, PSA 115.04, QED 0.41
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3cc4cc(OC)ccc4nc3s2)cc1OCC
InChIKey: ZGSDMGLSSFUHEQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.56, ALogP 5.23, HBA 6, HBD 1, PSA 69.68, QED 0.38
Compound (SMILES): O=C(NC(NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1cccc(Cl)c1
InChIKey: NSIGILGBPHSJEB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.62, ALogP 5.41, HBA 2, HBD 3, PSA 53.16, QED 0.32
Compound (SMILES): O=C(COC(=O)Cc1cn2ccsc2n1)Nc1nc2ccccc2s1
InChIKey: WMAPLAQDQVQJKH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2514 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.43, ALogP 2.73, HBA 8, HBD 1, PSA 85.59, QED 0.54
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)c1
InChIKey: MVVOWILEERKCRG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.52, ALogP 3.6, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(Br)s1
InChIKey: FGXYPPHGXOQBOL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 362.23, ALogP 3.04, HBA 5, HBD 1, PSA 64.63, QED 0.91
Compound (SMILES): COc1ccc(CCNC2CCc3ccccc3C2)cc1
InChIKey: UIAIHSBNAKWFOI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.4, ALogP 3.38, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCC1CCCO1
InChIKey: NEDWIKFMEFVLJK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.37, ALogP 0.27, HBA 8, HBD 1, PSA 103.93, QED 0.71
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1C(c1cccc(O)c1)c1c(C(=O)O)[nH]c2ccccc12
InChIKey: JLZGMQJBFXILEV-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 426.43, ALogP 4.93, HBA 3, HBD 5, PSA 126.41, QED 0.27
Compound (SMILES): COc1cc(CNC(C)(C)CO)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIKey: BLYCPIMEFYCRIC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.33, ALogP 3.34, HBA 5, HBD 3, PSA 79.82, QED 0.56
Compound (SMILES): CCCN(CCC)C1=N/C(=C\c2ccco2)C(=O)N1c1ccccc1
InChIKey: PRCNIRSXAUBOSC-SDXDJHTJSA-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 337.42, ALogP 4.15, HBA 4, HBD 0, PSA 49.05, QED 0.74
Compound (SMILES): CC(C)c1cnc2c(c1SCC(=O)c1ccc(Cl)cc1)c(=O)n(C)c(=O)n2C
InChIKey: MFFXVMVHVWHNPE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.92, ALogP 3.38, HBA 7, HBD 0, PSA 73.96, QED 0.47
Compound (SMILES): CC[C@H]1C2=C3C(CC[C@H]4C(OCc5ccc(F)cc5C(F)(F)F)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)C2COC(=O)OCC21
InChIKey: OMNXFLRZJBQFQC-IJLWDPBQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 639.68, ALogP 7.1, HBA 7, HBD 0, PSA 83.53, QED 0.2
Compound (SMILES): Cc1ccc(NN=Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: GSDVDCFDIVEOAH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.32, ALogP 1.38, HBA 7, HBD 2, PSA 109.43, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)C3CC(=O)N(Cc4ccco4)C3)cc2)cc1
InChIKey: XBXAURTULBHYSY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.47, ALogP 3.58, HBA 7, HBD 0, PSA 103.12, QED 0.29
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3C2=O)cc1
InChIKey: UGPOEXCKRMKJBF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.48, ALogP 5.23, HBA 3, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): CC(C)C1CC(CCNCc2ccc(N(C)C)cc2)(c2ccccc2)CCO1
InChIKey: MFJHMTFOCRVPES-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 380.58, ALogP 5.01, HBA 3, HBD 1, PSA 24.5, QED 0.65
Compound (SMILES): CCOc1cc(C2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)ccc1OCCO
InChIKey: YFQPUMWUJNKQEA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.47, ALogP 4, HBA 6, HBD 2, PSA 88.35, QED 0.76
Compound (SMILES): CCN(CC)C(S)=Nc1ccc(Cl)c(Cl)c1
InChIKey: AXRHDBNQNFDTGP-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 277.22, ALogP 4.25, HBA 1, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NC(C)CC)cc3)c(=O)c2=O)CC1
InChIKey: ILIHCISYHXXJOJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.53, ALogP 2.2, HBA 7, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): Cc1c(Cl)sn(-c2ccc(Cl)cc2)c1=O
InChIKey: NCUQEDWZGMYONC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 2716.78 nM (pChEMBL 5.570000171661377)
Descriptors: MW 260.14, ALogP 3.51, HBA 3, HBD 0, PSA 22, QED 0.77
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1ccccc1OC
InChIKey: YXPBAGLXWRGSPB-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 414.5, ALogP 3.51, HBA 6, HBD 1, PSA 69.26, QED 0.68
Compound (SMILES): CCN1C(=O)/C(=C/C2=Cc3ccccc3OC2C)SC1=S
InChIKey: AAPHNFJLVIIBFG-ZROIWOOFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.44, ALogP 3.62, HBA 4, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ccc4c[nH]nc4c3)nnc2-c2ccco2)cc1
InChIKey: CKRFYDXCBMBJSF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.49, ALogP 4.44, HBA 7, HBD 2, PSA 101.63, QED 0.39
Compound (SMILES): N#CCc1nn(-c2ccccc2)c2ncnc(N)c12
InChIKey: NCVILFMSROPJJB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 250.26, ALogP 1.46, HBA 6, HBD 1, PSA 93.41, QED 0.74
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: JBZKDAHUCOHKKE-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 491.52, ALogP 3.41, HBA 6, HBD 2, PSA 121.81, QED 0.37
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2ccc(Cl)cc12
InChIKey: YPVHJIMRFRRNFN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.81, ALogP 3.29, HBA 4, HBD 2, PSA 102.4, QED 0.74
Compound (SMILES): COc1ccc(N2C(N)=C(C#N)C(c3cccnc3)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: CAVDSXKTIHPTJI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.48, ALogP 4.03, HBA 6, HBD 1, PSA 92.24, QED 0.84
Compound (SMILES): Fc1ccc(-n2ncc3c(NC4CCCCCC4)ncnc32)cc1
InChIKey: UXWBVEJDYQRWJL-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.39, ALogP 4.09, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3c(F)cc(F)cc3Br)nc2n1
InChIKey: RNHJESIWEVRTGS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.15, ALogP 3.66, HBA 5, HBD 1, PSA 72.18, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc(O)c3ccccc3n2)cc1C
InChIKey: LILAPJDHZQJIOU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.32, ALogP 3.7, HBA 4, HBD 2, PSA 58.04, QED 0.74