lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
InChIKey: SRJZJXPSOYAKBT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.61, ALogP 3.73, HBA 6, HBD 1, PSA 67.23, QED 0.63
Compound (SMILES): COc1ccc(-c2noc(CNC(=O)c3ccc(OC)cc3OC)n2)cc1
InChIKey: QRBTWTBGMLTDPZ-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 369.38, ALogP 2.69, HBA 7, HBD 1, PSA 95.71, QED 0.68
Compound (SMILES): COC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1
InChIKey: QJQMDWMUJAWJQP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.31, ALogP 2.82, HBA 5, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)cc1
InChIKey: FWQFIAWACNWKBQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.49, ALogP 2.44, HBA 4, HBD 1, PSA 71.41, QED 0.87
Compound (SMILES): CCCCN(CCCNC(=S)NCCCc1c[nH]cn1)c1ccc(Br)cn1
InChIKey: HQWAEGQRZDJNPK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase N370S mutant in spleen homogenates of patient with Gaucher disease using resorufin-beta-D-glucopyranoside as substrate after 20 mins fluorescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 453.45, ALogP 3.66, HBA 4, HBD 3, PSA 68.87, QED 0.34
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CC(C)C
InChIKey: RIPPDBOEFLPTMU-BQYQJAHWSA-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 = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 473.53, ALogP 3.57, HBA 8, HBD 0, PSA 98.69, QED 0.44
Compound (SMILES): CC(C)N(Cc1ccccc1)S(=O)(=O)c1nc(C(C)(C)C)n[nH]1
InChIKey: FNAIIMJOJHJXQH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.46, ALogP 2.7, HBA 4, HBD 1, PSA 78.95, QED 0.91
Compound (SMILES): CO[C@H]1C=C2CCN(C)[C@@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@H]21)OCO4
InChIKey: DITOENWBJBNZSL-QAETUUGQSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.35, ALogP 1.7, HBA 6, HBD 0, PSA 57.23, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(Cc1ccccc1)C2
InChIKey: IISLMSPPNPVBDY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.42, ALogP 1.54, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1cccc(OC)c1OC
InChIKey: AFQGEJBVGBHZQU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.46, ALogP 4.96, HBA 6, HBD 2, PSA 99.03, QED 0.42
Compound (SMILES): COc1ccc(OC)c(NC(=O)N2CCC3(CC2)Oc2ccccc2C(=O)N3Cc2ccccc2F)c1
InChIKey: DJNNIJQYNGREPU-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 505.55, ALogP 4.9, HBA 5, HBD 1, PSA 80.34, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3nc2Cc2ccccc2F)cc1F
InChIKey: WWFQYPFXJSYXCI-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.5, ALogP 5.54, HBA 4, HBD 1, PSA 54.88, QED 0.4
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2cc(F)cc(F)c2)c2cccnc2)cc1
InChIKey: QIWQPIKODJFDGD-IURFZZCFSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 599.63, ALogP 6.15, HBA 6, HBD 2, PSA 106.62, QED 0.2
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)c(=O)c2cc1OCC
InChIKey: DAYHIFIBMYGIRW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 524.62, ALogP 3.01, HBA 8, HBD 1, PSA 106.1, QED 0.38
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1
InChIKey: UKOMPFPDYVJYDJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.52, ALogP 4.95, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1
InChIKey: PKHUPYSEEXKPHA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.44, ALogP 3.24, HBA 6, HBD 1, PSA 76.58, QED 0.72
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)oc2c1C
InChIKey: QBOOVTWYMGZLGS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.55, ALogP 4.23, HBA 5, HBD 1, PSA 96.69, QED 0.64
Compound (SMILES): Cc1ccc(OCc2nc3ccccc3n2Cc2ccccc2Cl)cc1
InChIKey: FBJZAQSBDQXGRL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.86, ALogP 5.63, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): Cc1c(NC(=O)c2ccc(-c3ccc(F)cc3)o2)cccc1-c1nc2ncccc2o1
InChIKey: XQZKZORTHFYRBC-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 413.41, ALogP 5.85, HBA 5, HBD 1, PSA 81.16, QED 0.4
Compound (SMILES): CCOc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)cc1
InChIKey: VQQBZTNRGPPYFN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 483.6, ALogP 5.91, HBA 8, HBD 0, PSA 78.86, QED 0.24
Compound (SMILES): NC(=O)CCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccccc2[n+]1[O-]
InChIKey: BIOBWLQASQCWSC-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.23, ALogP 2.27, HBA 5, HBD 2, PSA 118.05, QED 0.3
Compound (SMILES): CC(=O)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1C
InChIKey: YCJWHDPRRFLKPU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.75, ALogP 4.42, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4c(CO)ncc(C)c4O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: PHWJISJQSJVHKD-BYAHSPKBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 678.79, ALogP 4.25, HBA 9, HBD 2, PSA 134.43, QED 0.25
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CN(c1ccc(-c3ccccc3)cc1)C2
InChIKey: FJVYFZXPYXEKNE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.5, ALogP 5.24, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\O[C@@H](C)c2cc(-c3c(C)cc(C)cc3C)no2)cc1
InChIKey: CGGDWQNRIQZDRC-BZLDVHPCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 607.75, ALogP 7.84, HBA 7, HBD 0, PSA 94.23, QED 0.12
Compound (SMILES): C[C@@H](C(=O)NCc1ccccn1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: AHRCPCLEXQYEJS-RJVBPIPUSA-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 457.57, ALogP 5.03, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): N=C1[C@@H](O)[C@]2(I)c3ccccc3N3C(=N)[C@H](O)[C@@H]4c5ccccc5N1[C@@H]4[C@@H]32
InChIKey: OHXRFXUHYNXSGY-KSPYJRTQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 472.29, ALogP 2.18, HBA 4, HBD 4, PSA 94.64, QED 0.35
Compound (SMILES): COc1ccc(-c2noc(C3CC(=O)N(c4ccccc4)C3)n2)c(OC)c1
InChIKey: KABQOCPPPQZOEO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.39, ALogP 3.27, HBA 6, HBD 0, PSA 77.69, QED 0.69
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)C(C)C)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: LFCSYQARKRZTHW-HICPMZFTSA-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 854.06, ALogP 0.89, HBA 10, HBD 11, PSA 285.97, QED 0.07
Compound (SMILES): CN(C)c1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1
InChIKey: WEJPNZIYGAWPIG-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.5, ALogP 5.6, HBA 4, HBD 1, PSA 31.92, QED 0.52
Compound (SMILES): CCOc1ccc(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1OC
InChIKey: FDHHRRBQLVRSGL-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.47, ALogP 3.54, HBA 6, HBD 1, PSA 90.66, QED 0.62
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cccc(OC)c3oc2=O)cc1
InChIKey: RQTYEWHBXLVQPN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.48, ALogP 3.55, HBA 7, HBD 1, PSA 98.08, QED 0.4
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)COc2ccc(OC)cc2)s1
InChIKey: IWAQIFUSCRSYRI-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 448.53, ALogP 2.78, HBA 8, HBD 1, PSA 110.72, QED 0.5
Compound (SMILES): COC(=O)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: KKPYYEIHMSFECK-QHCPKHFHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.49, ALogP 4.33, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CCCCCC4)c23)cc1
InChIKey: WHZKKSJWHVBOII-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.5, ALogP 5.38, HBA 4, HBD 2, PSA 65.71, QED 0.63
Compound (SMILES): CC(=O)NCCNc1ccnc(-c2ccccc2C(F)(F)F)n1
InChIKey: OGVDBYBXMUTVFU-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.31, ALogP 2.71, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): O=c1c(-c2cccs2)nc2cncnc2n1C1CC1
InChIKey: FOHPZEPNLQCBLV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.32, ALogP 2.25, HBA 6, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCN(C)CCc1ccccc1)cn2C
InChIKey: JUDMGADFXQPHCI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.65, ALogP 2.47, HBA 6, HBD 1, PSA 91.72, QED 0.44
Compound (SMILES): COc1cccc(-c2[nH]c3c(C#N)cnn3c2NC2CCC(C)CC2)c1
InChIKey: XZBCPQYHAJWNQN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.44, ALogP 4.2, HBA 5, HBD 2, PSA 78.14, QED 0.74
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)coc2c1
InChIKey: CVLPDYKJZQJSIC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.54, ALogP 4.34, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2Br)sc2nc(-c3cccs3)ccc12
InChIKey: GQMNJPMWZOOXCC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.35, ALogP 5.62, HBA 5, HBD 2, PSA 68.01, QED 0.44
Compound (SMILES): COC(=O)c1c(NC(=O)COc2ccc(C(C)C)cc2)sc2c1CCCC2
InChIKey: XNNNWSNTMUDFTR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.5, ALogP 4.55, HBA 5, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): CC1CCC2C(=O)OC(CN3C(=O)c4ccccc4C3=O)CN2C1c1ccc(Br)cc1
InChIKey: YRHPTZGPOAODBT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 483.36, ALogP 3.81, HBA 5, HBD 0, PSA 66.92, QED 0.49
Compound (SMILES): Cc1cncn1CCc1nc2c3ccccc3nc(SCC(=O)Nc3cccc(Cl)c3)n2n1
InChIKey: WGWKZRBUEGAIQL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.98, ALogP 4.41, HBA 8, HBD 1, PSA 90, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)c1
InChIKey: AOKMBJSVZQRWBA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.42, ALogP 2.71, HBA 6, HBD 2, PSA 97.5, QED 0.56
Compound (SMILES): CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(Br)cc2)c2ccccc2S1(=O)=O
InChIKey: HZCTZLCYISSCAM-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 498.35, ALogP 4.49, HBA 5, HBD 0, PSA 80.75, QED 0.39
Compound (SMILES): COCO/C=C(\NC(C)=O)c1ccccc1
InChIKey: WEWQULSHWMSWCU-WQLSENKSSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54732 nM (pChEMBL 4.26200008392334)
Descriptors: MW 221.26, ALogP 1.74, HBA 3, HBD 1, PSA 47.56, QED 0.47
Compound (SMILES): COc1cccc(-c2cncnc2Nc2ccccc2)c1
InChIKey: RLRKEQKCTHITCT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.33, ALogP 3.9, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4c(c3)OCO4)n(CC(=O)Nc3cccc(C)c3)c2=O)cc1
InChIKey: UIYCUCIYDACEKI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.49, ALogP 3.99, HBA 7, HBD 1, PSA 83.72, QED 0.47
Compound (SMILES): CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1
InChIKey: QWSIVCWMMVBWOR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.51, ALogP 5.55, HBA 2, HBD 1, PSA 34.03, QED 0.59
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCc2ccc(Cl)cc2)c2ccccc21
InChIKey: GDAQGWFBRFYOMR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.9, ALogP 4.08, HBA 4, HBD 1, PSA 51.1, QED 0.65
Compound (SMILES): NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: AJSKOLZKIUMPPG-YCRREMRBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 226.15, ALogP -0.88, HBA 6, HBD 2, PSA 140.83, QED 0.3
Compound (SMILES): CCNC(=O)C1CCCN(c2nn3cc(-c4ccc(C)cc4)nc3s2)C1
InChIKey: HVXZQWBZIYFHDN-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 369.49, ALogP 3.12, HBA 6, HBD 1, PSA 62.53, QED 0.77
Compound (SMILES): Cc1nnc2c3ccccc3nc(N3CCN(c4cccc(Cl)c4)CC3)n12
InChIKey: DBBZJNOTIQTOAW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.87, ALogP 3.57, HBA 6, HBD 0, PSA 49.56, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(NCc3cccc(OC)c3)c12
InChIKey: DXWLKXIFWFUVQN-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 355.39, ALogP 3.64, HBA 7, HBD 1, PSA 86.48, QED 0.68
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC
InChIKey: DCSUBABJRXZOMT-UNMCSNQZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): N=C(N)SCCN1CCCCC1
InChIKey: NWQLWQQMPXWCCB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 187.31, ALogP 1.1, HBA 3, HBD 2, PSA 53.11, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IXYXBVVKZGFNMQ-UYCCPRBBSA-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 629.73, ALogP 6.1, HBA 5, HBD 0, PSA 71.85, QED 0.2
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-KJSAPHARSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): CC1=C(C(=O)Nc2cccnc2)C(c2cccc(F)c2)n2nc(SCc3ccccc3)nc2N1
InChIKey: NBJGHZDCZRWJAJ-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.55, ALogP 5.03, HBA 7, HBD 2, PSA 84.73, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCCCC3)n2)cc1
InChIKey: UHIYRORLRBSZJN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.45, ALogP 4.28, HBA 5, HBD 0, PSA 55.32, QED 0.54
Compound (SMILES): COc1cc(NC(=O)CN2C(=O)C(c3ccc(C)cc3)=NC23CCCCCC3)cc(OC)c1
InChIKey: DFFOWPGOQUDMST-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 449.55, ALogP 4.33, HBA 5, HBD 1, PSA 80.23, QED 0.71
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21
InChIKey: QVAIABMNSWBNHN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.51, ALogP 2.64, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): c1ccc(P(c2ccccc2)c2cnc3ccccn23)cc1
InChIKey: NBWRKGNTIPMLEC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 302.32, ALogP 3.09, HBA 2, HBD 0, PSA 17.3, QED 0.53
Compound (SMILES): CCc1cccc(NC(=O)c2cc3c(=O)n(Cc4ccccc4)ccc3nc2C)c1
InChIKey: ATNFJFAWQZGNMU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.48, ALogP 4.57, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): COc1ncc2ncc(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: VWMMLGZJAMJRKQ-MRVPVSSYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.27, ALogP 0.37, HBA 7, HBD 0, PSA 79.13, QED 0.79
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
InChIKey: IWQWULDHCYTZAJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.47, ALogP 2.94, HBA 8, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): COCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1
InChIKey: AIYQITPOMQUJRM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.52, ALogP 3.51, HBA 7, HBD 0, PSA 72.91, QED 0.51
Compound (SMILES): CC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc2ccccc2c1
InChIKey: RBOGTOKHHDCLPU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.49, ALogP 5.75, HBA 1, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): C[C@@H]1c2ccccc2CN1CC1=NCCN1
InChIKey: SGOFAUSEYBZKDQ-SNVBAGLBSA-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 215.3, ALogP 1.56, HBA 3, HBD 1, PSA 27.63, QED 0.81
Compound (SMILES): CC(C)NC[C@@H](O)COc1cccc2ccccc12.Cl
InChIKey: ZMRUPTIKESYGQW-PFEQFJNWSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1ccccc1CNCCSc1nnnn1-c1ccccc1
InChIKey: HTBVYULQHJKPOZ-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 325.44, ALogP 2.85, HBA 6, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCc3nc(CC)c(CC)cc3C2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: GWRCWJOHHUXSOM-BOCLRLRISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 622.81, ALogP 5.65, HBA 9, HBD 1, PSA 103.74, QED 0.11
Compound (SMILES): CCOc1ccc(Nc2nc(C)c(NC(=O)c3cccc(OC)c3)c(Nc3ccc(OCC)cc3)n2)cc1
InChIKey: ZYBLBLZSHUMZAI-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 513.6, ALogP 6.33, HBA 8, HBD 3, PSA 106.63, QED 0.21
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccnc1
InChIKey: LJMCUUNDKMWSJZ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.31, ALogP 0.7, HBA 4, HBD 2, PSA 88.16, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(c3ncnc4onc(-c5ccc(F)cc5)c34)CC2)cc1
InChIKey: BCGPSWXSQUHXGV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.43, ALogP 3.76, HBA 7, HBD 0, PSA 67.52, QED 0.51
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
InChIKey: INXUGTOEKCGBCI-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.89, ALogP 3.53, HBA 7, HBD 0, PSA 73.14, QED 0.47
Compound (SMILES): CCc1ccc2oc(C(=O)NCC(c3ccc(Cl)cc3)N3CCOCC3)c(C)c2c1
InChIKey: ZJGSKEPKQIMVCB-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 426.94, ALogP 4.76, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NC(C)CCc1ccccc1
InChIKey: OHGJEMVFTHKEQF-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.98, ALogP 4.36, HBA 5, HBD 1, PSA 89.27, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCCCC3)c(=O)n(C)c2=O)cc1
InChIKey: QRHFQYYSUKCSAA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.37, ALogP 0.87, HBA 6, HBD 0, PSA 77.2, QED 0.82
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OC(=O)c1cccc(C)c1
InChIKey: AVKSKZLZMCNNSY-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, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.48, ALogP 3.88, HBA 7, HBD 4, PSA 133.35, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCCCC2c2cccnc2)cc1OC
InChIKey: NBSGYTDQQVCASP-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.49, ALogP 3.34, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): CC(C)c1ccc(C2=CC(c3cccc(Cl)c3)n3c(nc4ccccc43)N2)cc1
InChIKey: ODHHHHHLNDBWCO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.93, ALogP 6.87, HBA 3, HBD 1, PSA 29.85, QED 0.41
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc4c(=O)ccoc4c3)c12
InChIKey: QQQUBGHUBGEPBN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f1(ATP) assay
Measurement: AC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.44, ALogP 3.14, HBA 10, HBD 0, PSA 99.59, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(CCc4ccccc4)oc3c2)cc1OC
InChIKey: BLBCJLMZGGPNNL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 430.5, ALogP 4.6, HBA 5, HBD 1, PSA 73.59, QED 0.42
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCCN(C)C)CC2)c2ccccc2O1
InChIKey: YMSRJQOCGOQMHQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 388.51, ALogP 2.17, HBA 4, HBD 1, PSA 65.12, QED 0.84
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c1
InChIKey: LXVYIALOLPBIPY-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 426.56, ALogP 4.76, HBA 4, HBD 1, PSA 66.48, QED 0.65