lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC1CCCCCC1
InChIKey: IWPUKSUJFMMOBD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.78, ALogP 3.72, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccccn2)cc1NC(=O)c1ccccc1F
InChIKey: QZCAGCBOMGWNPA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.45, ALogP 2.96, HBA 5, HBD 2, PSA 97.39, QED 0.62
Compound (SMILES): COC(=O)NCC1(C)CC(NC(=O)OC)CC(C)(C)C1
InChIKey: BAMOLHXSXMKLAA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.37, ALogP 2.28, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): COC(=O)c1cc2oc3ccccc3c2n1Cc1ccccn1
InChIKey: JWOJFGMVSKTHOB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.32, ALogP 3.62, HBA 5, HBD 0, PSA 57.26, QED 0.54
Compound (SMILES): CCc1ccccc1OCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1
InChIKey: OLZRVCSTFARURN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.49, ALogP 2.73, HBA 5, HBD 1, PSA 84.52, QED 0.69
Compound (SMILES): CCC(=O)Nc1c(OC(=O)CC)ccc2c(C)cc(=O)oc12
InChIKey: IBEIGVXFRAZZHD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.31, ALogP 2.77, HBA 5, HBD 1, PSA 85.61, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC(C)C2)cc1
InChIKey: NXWSKJRSTPWKEM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.54, ALogP 3.91, HBA 7, HBD 0, PSA 96.18, QED 0.6
Compound (SMILES): S=c1nc(-c2ccccc2)n(Cc2cccnc2)c2c1CCCC2
InChIKey: GVYXMJXAJRKIBK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.46, ALogP 4.6, HBA 4, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): COc1ccc(OCC(=O)O/N=C(\N)Cc2cccs2)cc1
InChIKey: PYPPMCKRUYFOPF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.37, ALogP 2.19, HBA 6, HBD 1, PSA 83.14, QED 0.37
Compound (SMILES): CCCCNC(=O)c1sc2nc(C)cc(COC)c2c1-n1cccc1
InChIKey: WZMMPCKKFCMQJC-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 357.48, ALogP 4.07, HBA 5, HBD 1, PSA 56.15, QED 0.65
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)Sc2ccccc21)NCCCN1CCOCC1
InChIKey: SEZTXFOYPVTPJJ-JWGURIENSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 505.56, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): Cn1c(SCC#N)nc2ccccc2c1=O
InChIKey: KKZOJRVRICGRJA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 231.28, ALogP 1.55, HBA 5, HBD 0, PSA 58.68, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)COc2cc(C)c(Cl)c(C)c2)c(OC)c1
InChIKey: MHSBPOIXYDYYDR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 407.85, ALogP 3.21, HBA 5, HBD 3, PSA 97.92, QED 0.64
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(COC(=O)C2CCCCC2)n1
InChIKey: UMMRCVHMZOAZTD-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 341.42, ALogP 3.13, HBA 7, HBD 2, PSA 103.02, QED 0.81
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(C(=O)c2ccccc2)c1
InChIKey: JBJLGBTXTXQJJW-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 295.38, ALogP 4.29, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)O
InChIKey: QCWBUAORIBKPAY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.76, ALogP 3.62, HBA 4, HBD 1, PSA 63.33, QED 0.91
Compound (SMILES): Cc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1
InChIKey: SMPHJPBYPSFKHQ-FOWTUZBSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.37, ALogP 4.55, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1cccc(C(F)(F)F)c1
InChIKey: SDXFOQMATMIMKO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.31, ALogP 2.16, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): CC(C)(C)NC(=O)CN1CCC(O)(c2ccc3c(c2)OCO3)CC1
InChIKey: LZEULCHUBYKXLE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 334.42, ALogP 1.61, HBA 5, HBD 2, PSA 71.03, QED 0.88
Compound (SMILES): O=C(Cc1nnc(NC(=O)Nc2ccccc2F)s1)NCc1ccccc1
InChIKey: SKVZFBOTRAWGOC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.42, ALogP 3.18, HBA 5, HBD 3, PSA 96.01, QED 0.61
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1
InChIKey: KRGFPYHJKNWOGI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 306.32, ALogP 0.71, HBA 5, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): CSc1ccc(C#N)cc1NC(=O)c1cccnc1Cl
InChIKey: LEWDWJQUIJMUEO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.77, ALogP 3.58, HBA 4, HBD 1, PSA 65.78, QED 0.69
Compound (SMILES): O=C1Nc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2SC1N1CCOCC1
InChIKey: ZCKCGXRKZBGJDY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.58, ALogP 2.35, HBA 6, HBD 1, PSA 65.12, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccccc2)ccn(Cc2ccc(Cl)cc2)c1=O
InChIKey: XZNPMCHGEOIRLZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.78, ALogP 4.09, HBA 3, HBD 0, PSA 45.79, QED 0.73
Compound (SMILES): CCCCNC(=O)NCC(=O)Nc1ccc(F)c(F)c1
InChIKey: LQJABYUGYPUKFN-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 285.29, ALogP 2, HBA 2, HBD 3, PSA 70.23, QED 0.7
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)NC(C)C1CCCO1
InChIKey: XKCOALSLNAEUPI-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 311.81, ALogP 3.1, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C1\CCC(C2CCCC2)C1=O
InChIKey: XSCVLDRGNPYDAT-GXDHUFHOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.42, ALogP 4.27, HBA 4, HBD 0, PSA 44.76, QED 0.76
Compound (SMILES): Cc1nc(NCc2cccnc2)c2c3c(sc2n1)CC(C)CC3
InChIKey: HSTAJKAXKSYTCE-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 324.45, ALogP 4.13, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1csc(NC(=O)c2cc(O)nc3ccc(S(=O)(=O)N4CCOCC4)cc23)n1
InChIKey: RCWAWHXTJKKDDI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.5, ALogP 1.98, HBA 8, HBD 2, PSA 121.72, QED 0.64
Compound (SMILES): COc1ccccc1Nc1ncc(C(=O)N2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)c2ccccc12
InChIKey: BRWRINOIVLGINF-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 542.64, ALogP 4.97, HBA 8, HBD 1, PSA 85.39, QED 0.32
Compound (SMILES): Clc1ccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1Cl
InChIKey: NCTPFNXFPVJBQH-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 435.38, ALogP 4.7, HBA 6, HBD 0, PSA 43.18, QED 0.53
Compound (SMILES): Clc1ccc(-c2[nH]ncc2N=Nc2ccccc2)cc1
InChIKey: FEYKZYKEKLVSGU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.73, ALogP 5.15, HBA 3, HBD 1, PSA 53.4, QED 0.66
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3s2)c(C(=O)OCC)c1C
InChIKey: OWXCOIPJLAABHQ-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 464.59, ALogP 4.75, HBA 9, HBD 1, PSA 94.59, QED 0.38
Compound (SMILES): CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1
InChIKey: FKYRWQIDJPQRDF-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 388.91, ALogP 4.07, HBA 7, HBD 0, PSA 52.71, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(CSCc2ccco2)NC(=O)NC1c1cc(C)ccc1C
InChIKey: PDNRSTVPIUXRNT-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 400.5, ALogP 4, HBA 5, HBD 2, PSA 80.57, QED 0.69
Compound (SMILES): O=C(O)CCCN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(F)cc1
InChIKey: MHBOHCFFKGNBQB-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 430.3, ALogP 3.64, HBA 3, HBD 1, PSA 74.68, QED 0.69
Compound (SMILES): CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DELYBQCSKRGGQL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.88, ALogP 3.81, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCN(C(=O)c1ccco1)C1C2CC3CC(C2)CC1C3
InChIKey: XDVDNOUHADKFRG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.38, ALogP 3.57, HBA 2, HBD 0, PSA 33.45, QED 0.84
Compound (SMILES): Cc1ccc2nnnc(-c3ccccc3)c2c1
InChIKey: ULRKGQCGNFRYFP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 221.26, ALogP 3, HBA 3, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)oc(=O)c2c(N)n(-c3ccccc3)nc12
InChIKey: UTJBBAVMVLFLHZ-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 351.79, ALogP 4.19, HBA 5, HBD 1, PSA 74.05, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: RPVUCWGWPCOQCX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 284.31, ALogP 3.05, HBA 3, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): CS(=O)(=O)c1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: UXKDEXKBYGILDQ-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 358.46, ALogP 2.05, HBA 4, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1C[S+]([O-])CC(=O)NCCCN(C)C1CCCCC1
InChIKey: RJYPWYYZMZYMIR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.05, ALogP 4.32, HBA 5, HBD 1, PSA 81.43, QED 0.42
Compound (SMILES): CC(C)CN=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIKey: NBSXXICFEPTZMZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.47, ALogP 2.47, HBA 4, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCCN(CCC)C(S)=Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIKey: XYJNEIHYVNSSGU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.46, ALogP 3.3, HBA 5, HBD 1, PSA 68.2, QED 0.35
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccccc1C(F)(F)F
InChIKey: ZXLWZFHKKLJTNP-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 290.31, ALogP 3.17, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCCS(=O)(=O)n1nc(-c2ccc(C)cc2)cc1N
InChIKey: VEOSWTAFSCJVLH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 446683.6 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 279.37, ALogP 2.03, HBA 5, HBD 1, PSA 77.98, QED 0.93
Compound (SMILES): CCOC(=O)c1[nH]c(Cc2[nH]c(C(=O)OCC)c(C)c2CCC(=O)OC)c(CCC(=O)OC)c1C
InChIKey: REEDNUVIUHVDDH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.55, ALogP 3.12, HBA 8, HBD 2, PSA 136.78, QED 0.34
Compound (SMILES): CCCN1CCN(CCCN=C(S)Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)CC1
InChIKey: ITGWHCJBHDFZBN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 497.76, ALogP 3.8, HBA 6, HBD 2, PSA 50.24, QED 0.24
Compound (SMILES): CC1=CCn2c(=O)c3ccccc3c(=O)n2C1
InChIKey: GDWFDKOUGCYTFH-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 228.25, ALogP 1.12, HBA 4, HBD 0, PSA 44, QED 0.63
Compound (SMILES): C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNC(CC)CO)[C@H]3CC12
InChIKey: MYEOACLALNDWBH-XOPDNANZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.46, ALogP 2.66, HBA 4, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): O=C(O)CSCc1ccc(C(=O)O)o1
InChIKey: UDBZYJKNBFOHTQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 216.21, ALogP 1.3, HBA 4, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): O=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1F
InChIKey: BXVHPCDVYSVWKZ-XNTDXEJSSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.49, ALogP 1.7, HBA 4, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): COC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O
InChIKey: MFTQAPMYZPHBAK-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 492.58, ALogP 1.46, HBA 10, HBD 0, PSA 111.04, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2sc(Nc3cccc(C(F)(F)F)c3)nc2N)no1
InChIKey: AVZWOIAXUTXMFW-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 383.36, ALogP 4.04, HBA 7, HBD 3, PSA 106.07, QED 0.63
Compound (SMILES): Cc1cc(N2CCOCC2)nc(-c2ccccc2O)n1
InChIKey: BXYINYBUTMVQPS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.32, ALogP 1.99, HBA 5, HBD 1, PSA 58.48, QED 0.9
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1OC
InChIKey: YDTQTQGEDOVXSF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.58, ALogP 3.28, HBA 7, HBD 2, PSA 109.86, QED 0.55
Compound (SMILES): O=C(CCc1nnc(CCCCc2ccccc2)o1)NCCN1CCOC1=O
InChIKey: DPRGEFAKGCEWAC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.45, ALogP 2.14, HBA 6, HBD 1, PSA 97.56, QED 0.59
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)n1
InChIKey: PDRFEDGWJPGLMR-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 376.46, ALogP 3.58, HBA 5, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): CCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1
InChIKey: BTYSDYGENRNTRN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.34, ALogP 3.11, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(F)cc1
InChIKey: CEGPQGLPBJRLGZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.36, ALogP 3.72, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCC2)cc1
InChIKey: YULWGJZTHLCTAO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.57, ALogP 2.66, HBA 5, HBD 1, PSA 96.44, QED 0.69
Compound (SMILES): O=C1C2C(C(=O)N1CC1CCCO1)C1C=CC2C12CC2
InChIKey: JQAZZMUXHXVHGG-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 273.33, ALogP 1.36, HBA 3, HBD 0, PSA 46.61, QED 0.56
Compound (SMILES): CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: IFOCXNYFNLMIPK-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 554.84, ALogP 4.98, HBA 6, HBD 1, PSA 105.67, QED 0.43
Compound (SMILES): CN(Cc1c(O)ccc2c1oc(=O)c1ccccc12)C1CCCCC1
InChIKey: YQIBCBWHGJLCTN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.42, ALogP 4.42, HBA 4, HBD 1, PSA 53.68, QED 0.57
Compound (SMILES): Cc1ccc(CCSc2ccc(C(C)C)cc2)cn1
InChIKey: VMUVDUDGAFYJFR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.43, ALogP 4.85, HBA 2, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCCCC4)ccc3c2=O)cc1
InChIKey: XQRCOZUZJMWDEW-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 464.57, ALogP 2.74, HBA 6, HBD 2, PSA 96.43, QED 0.5
Compound (SMILES): CCc1nnc(NC(=O)CC(C)c2ccccc2)s1
InChIKey: YJESZRUJXLCKQO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.38, ALogP 3.23, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): O=C(Nc1ccc2nccnc2c1)c1ccco1
InChIKey: OMVSOTCJHVKNGC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.23, ALogP 2.48, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2snc(C(N)=O)c2N)c1
InChIKey: QKOUNKYTOUQUHF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 431.52, ALogP 1.93, HBA 7, HBD 3, PSA 140.64, QED 0.61
Compound (SMILES): COc1ccc(C2=NNC(c3cc(Cl)cc4c3OCOC4)C2)c(O)c1
InChIKey: ZJVQYXNXKQVDCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.8, ALogP 3.36, HBA 6, HBD 2, PSA 72.31, QED 0.88
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1
InChIKey: RUFQRRFSBBTJGT-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 455.52, ALogP 1.75, HBA 7, HBD 1, PSA 113.84, QED 0.7
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: HWQHIKGVZFCGNX-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 453.52, ALogP 4.44, HBA 5, HBD 1, PSA 79.37, QED 0.5
Compound (SMILES): Cc1ccc2nc3ccc([N+](=O)[O-])cn3c2c1
InChIKey: NAEKWEIVYGPBHT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 227.22, ALogP 2.7, HBA 4, HBD 0, PSA 60.44, QED 0.47
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: IDQGIAKHENYTHX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.61, ALogP 4.28, HBA 4, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): CC(C)Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1CCC2
InChIKey: APIUJQLXJPJERX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.51, ALogP 3.6, HBA 4, HBD 0, PSA 60.23, QED 0.8
Compound (SMILES): CCCNC(=O)CSc1nc2ccc(OCC)cc2s1
InChIKey: SRLHAUFEKHKNNW-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 310.44, ALogP 3.31, HBA 5, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc3ccccc3c2)c(C)s1
InChIKey: IXTMHBTXYDHFIQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.44, ALogP 4.32, HBA 3, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): COc1cc(C(=O)N2CCC(n3cnc4cc(F)ccc43)CC2)cc(OC)c1OC
InChIKey: PAGDHDDCKGBWQO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 413.45, ALogP 3.68, HBA 6, HBD 0, PSA 65.82, QED 0.64
Compound (SMILES): O=C(CN1C(=O)CCSc2ccccc21)NC1CCCCC1
InChIKey: QWYZBZPWWMNNMS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.44, ALogP 2.96, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NC3CCCCC3C)ccc21
InChIKey: YZKGUXWWKBVCSG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 497.66, ALogP 3.57, HBA 4, HBD 2, PSA 95.58, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3[nH]c(O)nc3c2)c(C)c1
InChIKey: CXDIOGNHDNVCQR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.37, ALogP 2.69, HBA 4, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1SCc1cn2ccccc2n1
InChIKey: CBAVIAGQTYCOIL-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 284.34, ALogP 3.32, HBA 4, HBD 1, PSA 54.6, QED 0.75
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCCCOC(C)C)c1ccc(C(C)C)cc1
InChIKey: CENXGGOUZUDPLI-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 464.63, ALogP 3.29, HBA 6, HBD 1, PSA 93.53, QED 0.52
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C
InChIKey: XWCIAOHAYXOKRC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.31, ALogP 3.1, HBA 5, HBD 1, PSA 102.3, QED 0.4
Compound (SMILES): Cc1csc2ncnc(NC3CCN(Cc4ccccc4)CC3)c12
InChIKey: GYQNXYQGNUDXME-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.48, ALogP 4.08, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Cn1nnnc1SC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: GHKRJTVBSBTRDB-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 393.39, ALogP 3.7, HBA 6, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): Cn1ncc2cc(NC(=S)NC(=O)c3ccccc3)ccc21
InChIKey: DYCJEBIFPQTDBJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.38, ALogP 2.7, HBA 4, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): CCOc1ccc2oc(C(=O)NC(C)(C)CC)c(C)c2c1
InChIKey: OPLYMDLQEOMCAS-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 289.38, ALogP 4.06, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NNC(=O)c1cccc(O)c1
InChIKey: ZTMIEMYQYNTOSF-UVTDQMKNSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.54, ALogP 2.51, HBA 7, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)Nc3ccc(F)cc3)nc2n1
InChIKey: KIYHBSWBCQZPFD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 331.38, ALogP 2.61, HBA 6, HBD 1, PSA 72.18, QED 0.74
Compound (SMILES): CN(CCc1ccccn1)Cc1ccc(Cl)c(Cl)c1
InChIKey: LZNFAQMNKBRVMV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.21, ALogP 4.06, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c1
InChIKey: DEGLRPNQTONDRC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 454.51, ALogP 1.81, HBA 7, HBD 1, PSA 110.6, QED 0.63