lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: SHKGKNGRJZIUPZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.44, ALogP 1.74, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)NC1CCCC1
InChIKey: HJLVADIYJRSVIR-JQIJEIRASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.48, ALogP 4.53, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N(c2ccccc2)C2CC(C)N(C(=O)c3ccco3)c3ccccc32)cc1
InChIKey: XTAUCMMEZFQXMG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.54, ALogP 6.42, HBA 3, HBD 0, PSA 53.76, QED 0.36
Compound (SMILES): CCn1c(=N)n(CC(=O)c2cccc(OC)c2)c2ccccc21
InChIKey: FPPMKJRFOVMLPS-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 309.37, ALogP 2.83, HBA 5, HBD 1, PSA 60.01, QED 0.74
Compound (SMILES): CCOC(=O)NC(=O)CSc1nc(-c2ccc(C)c(C)c2)cn1-c1ccccc1
InChIKey: CCCUZMSQNUWEGV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.51, ALogP 4.52, HBA 6, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): Cc1ccccc1C(=O)Oc1ccc2ccc(O)cc2c1
InChIKey: QLYROIVNQAXKHL-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 278.31, ALogP 4.07, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): Cc1nc(C(=O)NNC(=O)c2ccc(Cl)cc2)cs1
InChIKey: KTAHAIAPBLGIOT-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.75, ALogP 2.18, HBA 4, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): COc1ccc(NC(S)=NCc2ccc3c(c2)cc(C)n3C)cc1
InChIKey: VRNMCPJOZPEVJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.46, ALogP 4.39, HBA 3, HBD 2, PSA 38.55, QED 0.42
Compound (SMILES): Sc1nnc(Cc2sc(-c3ccccc3)nc2-c2ccccc2)o1
InChIKey: HAYFWPDMMKMCKK-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 351.46, ALogP 4.74, HBA 6, HBD 1, PSA 51.81, QED 0.54
Compound (SMILES): CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1
InChIKey: VMCGVPZYPZIWED-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 = 997.6 nM (pChEMBL 6)
Descriptors: MW 537.66, ALogP 4.84, HBA 7, HBD 0, PSA 90.71, QED 0.3
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4cccc(C)c4)o3)c2)cc1OC
InChIKey: NZNDHONHDGUXHY-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 429.48, ALogP 4.91, HBA 6, HBD 1, PSA 86.48, QED 0.45
Compound (SMILES): CCN(CC)C(=S)SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: QDQFZAUPRRARDY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.56, ALogP 3.43, HBA 3, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): Nc1ccc(-c2nc3ccc(C(=O)O)cc3s2)cc1
InChIKey: LTPKGLBZIVLTAJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.31, ALogP 3.24, HBA 4, HBD 2, PSA 76.21, QED 0.7
Compound (SMILES): Cc1cc2c(cc1C)NC(=O)CC(C(F)(F)C(F)(F)C(F)(F)F)=N2
InChIKey: STKRDLVYJCQWDA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.24, ALogP 4.55, HBA 2, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: IMURLUBIDTVTPB-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.31, ALogP 2.72, HBA 7, HBD 0, PSA 136.02, QED 0.34
Compound (SMILES): Cc1ccc(C(c2nnnn2CCc2ccccc2)N2CCC(C)CC2)cc1.Cl
InChIKey: PFLYGVUZSNXEFV-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 375.52, ALogP 4.05, HBA 5, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): CCOc1ccccc1-n1c([S-])c(C(=O)Nc2ccc(OC)cc2)[n+]2cc(C)ccc12
InChIKey: ZIEAUCSIWQFRON-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 5405 nM (pChEMBL 5.269999980926514)
Descriptors: MW 433.53, ALogP 4.09, HBA 5, HBD 1, PSA 56.59, QED 0.37
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCC(C(N)=O)CC1
InChIKey: GIAVKNUIFAOEHQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.29, ALogP 1.51, HBA 6, HBD 1, PSA 109.29, QED 0.92
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CCC(C)CC3)c(C)o2)cc1
InChIKey: YWBQCZLPBJHBLK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.53, ALogP 3.9, HBA 4, HBD 1, PSA 78.19, QED 0.76
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(Cl)nc2)s1
InChIKey: PGVVGQBFBRSXFA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.71, ALogP 2.75, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccncc2)CC1)c1ccncc1
InChIKey: LTQDTBGPGGKFAD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 412.4, ALogP 0.16, HBA 8, HBD 0, PSA 119, QED 0.62
Compound (SMILES): Cn1c(SCc2ccccc2F)nnc1-c1ccccn1
InChIKey: NEPHUDIZQDBCFH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.36, ALogP 3.31, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): COCCCNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(C)cc1
InChIKey: NWPOZZCCVUJLRZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.5, ALogP 3.99, HBA 7, HBD 1, PSA 81.43, QED 0.58
Compound (SMILES): COC(=O)C1=NN(c2ccc(Cl)cc2)C2C(=O)N(c3ccccc3OC)C(=O)C12
InChIKey: QAVKCTBJJVXIIA-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 413.82, ALogP 2.26, HBA 7, HBD 0, PSA 88.51, QED 0.56
Compound (SMILES): COc1ccccc1Nc1cc(C(=O)N2CCc3ccccc3C2)c2ccccc2n1
InChIKey: KVAMKHNDBJGBRB-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 409.49, ALogP 5.19, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): Cc1noc2ncnc(Sc3ccc(Br)cc3)c12
InChIKey: ARAJFNNRUIILLN-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 322.19, ALogP 3.84, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2cccs2)cc(OC)c1
InChIKey: BIDIAQAIXYPRDY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.32, ALogP 3.02, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccc(OCCSc2n[nH]c(N)n2)cc1
InChIKey: JTWZFFCUAWGQAU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.33, ALogP 1.57, HBA 6, HBD 2, PSA 86.05, QED 0.61
Compound (SMILES): C/C=C/c1ccc(OCCn2cncn2)c(OC)c1
InChIKey: XOYVAMKGLQEHKA-ONEGZZNKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 2.4, HBA 5, HBD 0, PSA 49.17, QED 0.8
Compound (SMILES): COc1cc(C)c(CNc2cccc(C)c2)cc1C
InChIKey: LULHVGICRDFCII-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.36, ALogP 4.23, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: ZAJPYVAUTABYRM-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 478.59, ALogP 2.7, HBA 7, HBD 1, PSA 109.85, QED 0.61
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccncc2)c(C)cc1Br
InChIKey: OIELQPQJJUTQRQ-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 6406 nM (pChEMBL 5.190000057220459)
Descriptors: MW 355.26, ALogP 2.94, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CC(C)Nc1oc(Cc2cccc3ccccc23)nc1C#N
InChIKey: KSKUJDSOSQDGJR-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 291.35, ALogP 4.11, HBA 4, HBD 1, PSA 61.85, QED 0.79
Compound (SMILES): C=CCNC(=S)NNC(=O)CSc1nc2ccccc2s1
InChIKey: QFIPMRPDTSNUAU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.48, ALogP 2.07, HBA 5, HBD 3, PSA 66.05, QED 0.34
Compound (SMILES): COc1ccccc1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: ZURWWOYAHFHQRR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.39, ALogP 2.49, HBA 5, HBD 0, PSA 75.92, QED 0.61
Compound (SMILES): O=C(CCNc1cccc(F)c1)c1cc2ccccc2o1
InChIKey: DPGLIQPJRHMIDO-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 283.3, ALogP 4.26, HBA 3, HBD 1, PSA 42.24, QED 0.71
Compound (SMILES): OC1=C2C(=Nc3ncnn3C2c2ccccc2)CC(c2cccs2)C1
InChIKey: JFNNVHXBXRIYSL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.43, ALogP 4.4, HBA 6, HBD 1, PSA 63.3, QED 0.75
Compound (SMILES): Oc1ccc(-c2cnns2)c(O)c1
InChIKey: YVEJPRUKFCGORH-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 10397 nM (pChEMBL 4.980000019073486)
Descriptors: MW 194.22, ALogP 1.62, HBA 5, HBD 2, PSA 66.24, QED 0.72
Compound (SMILES): CCC1=NN2C(=N)/C(=C/c3c[nH]c4ccccc34)C(=O)N=C2S1
InChIKey: LWZKCJJGUJVMLL-HGWDMYKUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.38, ALogP 3.2, HBA 4, HBD 2, PSA 84.67, QED 0.83
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: YKGGGYUVBCQVPI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 3.85, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): [O-][n+]1onc2c3c4c(n(O)c3ccc21)CCCC4
InChIKey: IAQHHOVURYLXBB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 245.24, ALogP 1.53, HBA 5, HBD 1, PSA 78.13, QED 0.48
Compound (SMILES): Cc1cccc(CCN(Cc2cc3cccc(C)c3nc2O)C(=O)N2CCOCC2)c1
InChIKey: BGGOISCVDCLZFN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.53, ALogP 4.05, HBA 4, HBD 1, PSA 65.9, QED 0.68
Compound (SMILES): CCOCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12
InChIKey: YAOMOSXQTPFPEV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.4, ALogP 3.43, HBA 6, HBD 2, PSA 99.03, QED 0.66
Compound (SMILES): CCC(C)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: XPZCULVCKWTPTD-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 243.31, ALogP 4.05, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc2ccccc12
InChIKey: ZLJMUFISMCNZKZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.29, ALogP 3.14, HBA 6, HBD 1, PSA 111.68, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1
InChIKey: HCCIEACLSJCKIP-LFIBNONCSA-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 448.55, ALogP 3.18, HBA 7, HBD 2, PSA 115.56, QED 0.43
Compound (SMILES): Cn1c(NC(=O)c2ccc3c(c2)OCO3)cc(=O)n(C)c1=O
InChIKey: OVQMMRLLQGDWGA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.27, ALogP 0.06, HBA 7, HBD 1, PSA 91.56, QED 0.85
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIKey: XXUBLUUZEVGFPN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.49, ALogP 3.2, HBA 6, HBD 1, PSA 81.96, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc1
InChIKey: QBLWDYONPOXPKY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.61, ALogP 4.52, HBA 5, HBD 2, PSA 91.5, QED 0.34
Compound (SMILES): COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: XSTUNGJHZPJANP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.22, ALogP 2.79, HBA 6, HBD 0, PSA 69.63, QED 0.68
Compound (SMILES): CCOc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3COc4ccccc4O3)C2=O)cc1OC
InChIKey: QDOMMLYYJDFIGF-BKUYFWCQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.53, ALogP 3.09, HBA 8, HBD 1, PSA 103.4, QED 0.57
Compound (SMILES): Cc1cc(C)c(C)c(N=Nc2nc3ccccc3n2C)c1C
InChIKey: IIHHVYXVCPEGMQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.39, ALogP 5.22, HBA 4, HBD 0, PSA 42.54, QED 0.6
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N3CCCCC3)cc12
InChIKey: OQROHZXDTYWAIQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.47, ALogP 3.56, HBA 6, HBD 0, PSA 64.43, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(C(=O)OC3CCOC3=O)c3ccccc3n2)cc1
InChIKey: PRPTXEHMVVHHEF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose response counterscreen for dual activators of procaspase-3 and procaspase-7: Absorbance-based biochemical high throughput screening assay to identify activators of procaspase-3. (Class of assay: confirmatory) 
Measurement: EC50 > 85301 nM (pChEMBL 4.068999767303467)
Descriptors: MW 363.37, ALogP 3.38, HBA 6, HBD 0, PSA 74.72, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIKey: SHLFWTNBPXYVCC-IBGZPJMESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 529.64, ALogP 4.11, HBA 7, HBD 4, PSA 151.51, QED 0.27
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccco1
InChIKey: CYXXXVAVTNXFJM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.56, ALogP 4.46, HBA 8, HBD 1, PSA 86.36, QED 0.33
Compound (SMILES): CCOCCCNC(=O)/C(C#N)=C/c1ccc(C)o1
InChIKey: WVYDBPXUZYRFTL-FMIVXFBMSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.31, ALogP 2.04, HBA 4, HBD 1, PSA 75.26, QED 0.46
Compound (SMILES): COC(=O)c1cc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc(C(=O)OC)c1
InChIKey: UHJBLJWNUMOYSH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.5, ALogP 1.28, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: SCHAXPQHOGRLLW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.49, ALogP 3.66, HBA 6, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)n1.Cl
InChIKey: CIOPIOINQDQRKU-AIHXPYQNSA-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 866.09, ALogP 0.59, HBA 19, HBD 3, PSA 233.16, QED 0.07
Compound (SMILES): C=C(C)Cn1c(=O)n(CC2CS2)c2ccccc21
InChIKey: NCQMCGGQSOSXGZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.36, ALogP 2.49, HBA 4, HBD 0, PSA 26.93, QED 0.62
Compound (SMILES): CCCCNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: WLRLFBHJRFKXBO-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 305.23, ALogP 3.4, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): O=C(O)c1ccc(N=NN2CCCCC2)cc1
InChIKey: CFUGLPMQZIPTCI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 233.27, ALogP 2.87, HBA 3, HBD 1, PSA 65.26, QED 0.82
Compound (SMILES): COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccccc3[N+](=O)[O-])ccc2c1=O
InChIKey: VWHQVKAQKPHQJR-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 485.37, ALogP 5.61, HBA 7, HBD 0, PSA 108.88, QED 0.16
Compound (SMILES): Cc1cc(C)c(N=C(S)N(Cc2cccnc2)Cc2ccco2)c(C)c1
InChIKey: MOERYIUCXWGTMZ-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 365.5, ALogP 5.22, HBA 3, HBD 1, PSA 41.63, QED 0.38
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/C)Nc2ccc(C(=O)OCC)cc2)C1=O
InChIKey: YBMPFWTVLIYQRO-SDNWHVSQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 1.81, HBA 6, HBD 2, PSA 104.81, QED 0.35
Compound (SMILES): COc1ccc(OC)c(C2Nc3c(Cl)ccc(C(=O)O)c3C3C=CCC32)c1
InChIKey: NFQIZAIUORKUBD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.85, ALogP 4.88, HBA 4, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1
InChIKey: DOBZEONUUACQKA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.36, ALogP 2.86, HBA 4, HBD 1, PSA 77.57, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)cc(OC)c1O
InChIKey: AUJGXOCOFQSGBA-SNAWJCMRSA-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 332.31, ALogP 1.64, HBA 7, HBD 1, PSA 99.13, QED 0.5
Compound (SMILES): CN1C(=S)SC(N(O)C(=O)Nc2cccc3ccccc23)C1(C)C
InChIKey: PPXDDSODTJMVDB-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.49, ALogP 4.13, HBA 4, HBD 2, PSA 55.81, QED 0.48
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccco2)CC1
InChIKey: UUTFUVYLHJJDFQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92451 nM (pChEMBL 4.033999919891357)
Descriptors: MW 341.45, ALogP 4.06, HBA 4, HBD 0, PSA 42.68, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(O)c(N=NC(=O)c3cc4ccccc4cc3O)c3ccccc32)cc1
InChIKey: GBBPNMGSLZKXTF-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 478.51, ALogP 6.08, HBA 6, HBD 3, PSA 116.28, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1
InChIKey: HPCREPBRUGYTBI-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 407.52, ALogP 2.94, HBA 8, HBD 2, PSA 95.58, QED 0.56
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1C
InChIKey: WDLOVOKETFCYJC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.56, ALogP 4.81, HBA 4, HBD 3, PSA 108.13, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc3cc4cc(OC)ccc4nc3o2)CC1
InChIKey: KTMOBSCJDWIGPW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.42, ALogP 3.4, HBA 6, HBD 0, PSA 81.87, QED 0.64
Compound (SMILES): CCCCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1
InChIKey: NSCJELXSEYTNQA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 467.59, ALogP 3.98, HBA 7, HBD 0, PSA 73.66, QED 0.35
Compound (SMILES): CC(C)c1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: VKGKYDBSLQOYPR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.44, ALogP 3.48, HBA 3, HBD 3, PSA 91.42, QED 0.56
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccccc3)C(S)=NCC3CCCO3)cc2c1
InChIKey: YCWOQAZXZGKRAG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.57, ALogP 4.42, HBA 5, HBD 2, PSA 67.18, QED 0.33
Compound (SMILES): CCOc1ccc(Nc2nc(C)cc(C)c2C#N)cc1
InChIKey: KXBUOKPZGWNLDJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.33, ALogP 3.71, HBA 4, HBD 1, PSA 57.94, QED 0.92
Compound (SMILES): O=C1C2C3c4ccccc4C(c4ccccc43)[C@@H]2c2nc3ccccc3n21
InChIKey: YKWULJVVXOGHSJ-GMONCZTGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.41, ALogP 4.68, HBA 3, HBD 0, PSA 34.89, QED 0.46
Compound (SMILES): CCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: QAJXQSRJVKJEJA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 465.39, ALogP 4.76, HBA 5, HBD 2, PSA 68.82, QED 0.56
Compound (SMILES): O=C(O)c1ccc(CSc2nc3ccccc3o2)cc1
InChIKey: XCKAGLDDLJTRBV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.32, ALogP 3.82, HBA 4, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): Cn1c(C(=O)NCc2cccnc2)cc2sc(Cl)cc21
InChIKey: KWYCUQBVCFWVJE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.79, ALogP 3.22, HBA 4, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): O=C1CC(SC2=NCCS2)C(=O)N1c1ccc(Br)cc1
InChIKey: SZZOQNMSEZJUSN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.28, ALogP 2.92, HBA 5, HBD 0, PSA 49.74, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCCN(C)c3ccccc3)o2)cc1
InChIKey: FSBKXGCTDHERMM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.54, ALogP 3.52, HBA 6, HBD 1, PSA 88.85, QED 0.48
Compound (SMILES): Cc1ccc(CNC2=NCCCCC2)n1C
InChIKey: KBIRNGCAVCXVDP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 219.33, ALogP 2.4, HBA 3, HBD 1, PSA 29.32, QED 0.81
Compound (SMILES): O=C(NCc1cccnc1)C1CC2c3ccccc3C1c1ccccc12
InChIKey: OHLODROAHJYBAE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.43, ALogP 4, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): NC(=O)c1nc(-c2cccs2)nc2c1nc(O)n2-c1ccc(F)cc1
InChIKey: QABBINAFOHVOKF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 355.35, ALogP 2.49, HBA 7, HBD 2, PSA 106.92, QED 0.59
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: VXSFBMRXUSFAIT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.27, ALogP 1.77, HBA 4, HBD 2, PSA 90.65, QED 0.9
Compound (SMILES): O=C(Nc1ccc(-c2nnc(-c3ccco3)o2)cc1)C(c1ccccc1)c1ccccc1
InChIKey: MVNFAUPGPSNPTE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.46, ALogP 5.77, HBA 5, HBD 1, PSA 81.16, QED 0.38
Compound (SMILES): Cc1ccc(O)c(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: RJGHPAYOFVCJQG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 5.15, HBA 3, HBD 2, PSA 45.15, QED 0.4
Compound (SMILES): O=C(COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1)N1CCCCC1
InChIKey: KNODQQRIIOFEJZ-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 430.55, ALogP 4.68, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): CNc1ccc(Br)cc1C(O)c1ccccc1
InChIKey: UANNCZVAVVEVCB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.18, ALogP 3.57, HBA 2, HBD 2, PSA 32.26, QED 0.91
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(c2c1)N(c1ccc(O)cc1)CC3
InChIKey: NPQZNMPPUASIAY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 336.39, ALogP 3.96, HBA 5, HBD 1, PSA 54.82, QED 0.78
Compound (SMILES): Clc1ccc(NCc2nnsc2Cl)cc1
InChIKey: CTDNYBZMTOMMOG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 260.15, ALogP 3.46, HBA 4, HBD 1, PSA 37.81, QED 0.92