lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)N4CCN(c5ccccc5)CC4)cc23)c1
InChIKey: AUBPBVNHMHBUJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.55, ALogP 4.27, HBA 6, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1
InChIKey: FRHKAWLBQUZJAR-FMIVXFBMSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.32, ALogP 2.11, HBA 4, HBD 1, PSA 62.55, QED 0.52
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(C(=O)c2nn3cccnc3c2Cl)CC1
InChIKey: VNGPQEYJLZGANB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.8, ALogP 2.12, HBA 5, HBD 0, PSA 70.81, QED 0.67
Compound (SMILES): COc1ccc(NC2CC(=O)N(C(C)C)C2=O)cc1
InChIKey: HVSXPSAJGMIJDL-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.31, ALogP 1.64, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1ccccc1F
InChIKey: PFZNECNEAHORSV-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 255.25, ALogP 4.43, HBA 3, HBD 2, PSA 60.74, QED 0.65
Compound (SMILES): CCC(=O)N(Cc1cc2cc(OC)ccc2nc1O)c1ccccc1C
InChIKey: KQCNUKKSZLAMDC-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 350.42, ALogP 4.2, HBA 4, HBD 1, PSA 62.66, QED 0.75
Compound (SMILES): [O-]/[N+](=C\c1ccc(OC(F)F)cc1)c1ccccc1
InChIKey: HTKRTIYHUBSJSN-YVLHZVERSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 263.24, ALogP 3.55, HBA 2, HBD 0, PSA 35.3, QED 0.37
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2cccnc2)c1
InChIKey: CCARLZYJBQFBOH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.28, ALogP 2.08, HBA 4, HBD 2, PSA 75.07, QED 0.49
Compound (SMILES): CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(SC)nc(N(C)C)n1
InChIKey: XWNVIHWUNDNBSG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.42, ALogP 0.44, HBA 11, HBD 0, PSA 121.54, QED 0.21
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c(C)c1
InChIKey: KYJRGMDCAKWGPR-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 447.54, ALogP 2.86, HBA 9, HBD 2, PSA 101.66, QED 0.59
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C
InChIKey: QFJCIRLUMZQUOT-GZKNZQCBSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): COc1cc(C2CC(=O)c3c([nH]c(C(=O)OCCOC(C)C)c3C)C2)cc(OC)c1OC
InChIKey: VJNHLBITQGJPFU-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 445.51, ALogP 3.84, HBA 7, HBD 1, PSA 96.08, QED 0.46
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N2CCCCC2C)c1C
InChIKey: NLITVJJUFRKYOO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.42, ALogP 2.37, HBA 5, HBD 1, PSA 88.7, QED 0.82
Compound (SMILES): Br.COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)nc(OC)n1
InChIKey: GTYBDTCZVVAXJB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.55, ALogP 4.16, HBA 9, HBD 2, PSA 115.33, QED 0.4
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c3ccccc23)c1
InChIKey: RZKVSQRQJQUEKE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.4, ALogP 3.36, HBA 5, HBD 2, PSA 84.86, QED 0.68
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](O)C2=O
InChIKey: BURAIKRKMDXXHD-CVEARBPZSA-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 338.28, ALogP 3.39, HBA 4, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(F)cc2)nc2ccc3ccccc3c12
InChIKey: GYLMXEAZQPHGCX-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 359.4, ALogP 5.3, HBA 3, HBD 0, PSA 39.19, QED 0.37
Compound (SMILES): C=CCOc1c(Cl)cc(CNc2ccc(C)c(Cl)c2)cc1OC
InChIKey: XCTYCHCUFZVFGC-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 352.26, ALogP 5.49, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cccc(F)c1
InChIKey: GULPSNSQPAGHGP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.46, ALogP 3.56, HBA 7, HBD 0, PSA 74.3, QED 0.61
Compound (SMILES): CCCCN(C)c1ncnc2c1cnn2-c1cccc(Cl)c1
InChIKey: CGDDUSBGBTXGPL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 315.81, ALogP 3.71, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): C=CCn1c(=N)n(CC(=O)c2ccc(Br)cc2)c2ccccc21
InChIKey: IBJMSIFERLNANW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.25, ALogP 3.75, HBA 4, HBD 1, PSA 50.78, QED 0.54
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccc(Br)o2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: UNHGTWCMHCBNJU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 548.4, ALogP 4.62, HBA 7, HBD 2, PSA 111.28, QED 0.27
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Nc3ccccc3)CC2)cc1
InChIKey: BLBMCQZYNKYIHZ-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 368.48, ALogP 3.03, HBA 4, HBD 2, PSA 56.84, QED 0.74
Compound (SMILES): c1ccc2c(c1)oc1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12
InChIKey: AXDXFQBNLBHSOY-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 388.43, ALogP 3.43, HBA 7, HBD 0, PSA 63.86, QED 0.53
Compound (SMILES): Cc1c(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)C2c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: MJJQHLLHEGKTRP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 62120 nM (pChEMBL 4.210000038146973)
Descriptors: MW 499.95, ALogP 4.92, HBA 6, HBD 1, PSA 84.54, QED 0.39
Compound (SMILES): Cc1cccc2nc(CSc3nc4cc([N+](=O)[O-])ccc4s3)cn12
InChIKey: ARNKBBACPFTWFW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.43, ALogP 4.45, HBA 7, HBD 0, PSA 73.33, QED 0.31
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)c(C(=O)O)c1OC
InChIKey: NCNNUBANTUCMRY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.45, ALogP 4.76, HBA 5, HBD 1, PSA 71.36, QED 0.64
Compound (SMILES): Cc1cc2n(n1)SC(Nc1ccc(F)c(Cl)c1)N2
InChIKey: OBQSKLCHFNSCAJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 284.75, ALogP 3.3, HBA 5, HBD 2, PSA 41.88, QED 0.89
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: CPMAWPWXMLDYMZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.41, ALogP 2.21, HBA 7, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): O=C(COc1ccc(Br)cc1F)N1CCN(c2ncccn2)CC1
InChIKey: CQXKJLUTXOYNFW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 395.23, ALogP 2.11, HBA 5, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2C(N)=O)c(-n2nc3ccccc3n2)c1
InChIKey: OOAZYHNNJUMKFV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 493.55, ALogP 2.64, HBA 8, HBD 1, PSA 129.64, QED 0.44
Compound (SMILES): Cn1cc(C(=O)c2ccc(F)cc2)cc1-c1nc2ccccc2n1C
InChIKey: ZGDIYCLDFNVAIH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.37, ALogP 3.95, HBA 4, HBD 0, PSA 39.82, QED 0.53
Compound (SMILES): CCOc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1
InChIKey: DPENOWZGGCYDBU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 469.61, ALogP 3.92, HBA 5, HBD 1, PSA 80.64, QED 0.54
Compound (SMILES): CC1(OC(=O)c2ccc(Cl)nc2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O
InChIKey: TWPMAMISGBOJNM-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 15087 nM (pChEMBL 4.820000171661377)
Descriptors: MW 371.78, ALogP 2.94, HBA 6, HBD 0, PSA 82.56, QED 0.46
Compound (SMILES): Cc1cc(=O)n2c(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(C(=O)Nc3ccccc3)sc2n1
InChIKey: QUWGTWHKAAHAKK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.54, ALogP 4.13, HBA 8, HBD 2, PSA 118.87, QED 0.39
Compound (SMILES): Cc1cc2cc(C)c(SCC(=O)NCc3ccco3)nc2cc1C
InChIKey: NCEHYJDQRHAKDJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 340.45, ALogP 4.16, HBA 4, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): Cc1ccc(C)c(OCc2nc3ccccc3[nH]2)c1
InChIKey: DNTYWICAROEIIR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.32, ALogP 3.76, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): c1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1
InChIKey: TVPJXDKGYSDAKK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.35, ALogP 2.41, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): O=C(O)C1CCCCC1C(=O)NCCc1ccccc1
InChIKey: ZVGKSRYCAMAYDG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1425 nM (pChEMBL 5.849999904632568)
Descriptors: MW 275.35, ALogP 2.24, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N(Cc1cccnc1)Cc1ccco1
InChIKey: KLRQIRDBMCPPSR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.95, ALogP 4.86, HBA 7, HBD 0, PSA 72.87, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCCC1
InChIKey: IYXOSKPDLADODM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 248.28, ALogP 2.1, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): N#Cc1c(NC(=O)C2CC(c3ccccc3Cl)=NO2)sc2c1CCC2
InChIKey: ZZMPXIQXIMGMMD-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 371.85, ALogP 3.89, HBA 5, HBD 1, PSA 74.48, QED 0.89
Compound (SMILES): CCOc1ccc(Nc2nc(O)c3c(n2)CCCC3)cc1
InChIKey: GQQDPNUUUCFDAF-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 285.35, ALogP 3.2, HBA 5, HBD 2, PSA 67.27, QED 0.9
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(Cc1ccccc1OC)Cc1cc2cc(C)ccc2nc1O
InChIKey: YAYOXUFWNLNCBT-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 498.59, ALogP 5.04, HBA 9, HBD 1, PSA 102.33, QED 0.29
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)NCC(=O)NCC(=O)O
InChIKey: HUZDCZIRBTZJNL-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 4487.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.32, ALogP 0.82, HBA 4, HBD 3, PSA 108.64, QED 0.74
Compound (SMILES): C#CCOCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DJEZCKUBDXBQFT-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 460.95, ALogP 2.16, HBA 6, HBD 4, PSA 99.38, QED 0.36
Compound (SMILES): CCCCCCCCN(CCCCCCCC)C(=O)CCc1ccc(F)cc1
InChIKey: IUMQKZJQWJNTGE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 53579 nM (pChEMBL 4.269999980926514)
Descriptors: MW 391.62, ALogP 7.31, HBA 1, HBD 0, PSA 20.31, QED 0.25
Compound (SMILES): CCCCN(CCCC)CCCc1ccc(F)cc1
InChIKey: OCLWDCRKXGPFTD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 265.42, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CCCCCCCCN(CCCCCCCC)CCCc1ccc(F)cc1
InChIKey: FMBYKWUBQPKRCL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 665.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 377.63, ALogP 7.78, HBA 1, HBD 0, PSA 3.24, QED 0.24
Compound (SMILES): CCCNCCCc1ccc(F)cc1
InChIKey: WLGHQCGJGPPHAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 195.28, ALogP 2.76, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CCCN(CCCc1ccc(F)cc1)Cc1ccc(N)cc1
InChIKey: FYVBAOQYVZPLFT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 300.42, ALogP 4.25, HBA 2, HBD 1, PSA 29.26, QED 0.74
Compound (SMILES): CCCc1cc(OC)c(OCC(=O)OC)cc1O
InChIKey: NDTAPNIMCDZKDD-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMG-CoA reductase activity using NADPH by spectrophotometrically
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 254.28, ALogP 1.91, HBA 5, HBD 1, PSA 64.99, QED 0.79
Compound (SMILES): COC(=O)COc1ccccc1C
InChIKey: OMAUDUHRMMRHBV-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Schizosaccharomyces pombe 972h-
UniProt: Q10283
Assay: Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 91300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 180.2, ALogP 1.55, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CCOC)cc2Cl)cc1
InChIKey: NDLMOXQJUYAWCC-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 466.96, ALogP 2.03, HBA 7, HBD 4, PSA 108.61, QED 0.45
Compound (SMILES): C=CCOCCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LXRBEMFSANYZLV-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477, ALogP 2.75, HBA 6, HBD 4, PSA 99.38, QED 0.31
Compound (SMILES): C#CCOCCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DMHDNNYWKKEIJY-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 474.98, ALogP 2.2, HBA 6, HBD 4, PSA 99.38, QED 0.33
Compound (SMILES): CCCN(CCCc1ccc(F)cc1)CCc1ccc(N)cc1
InChIKey: BDXDFEBSLLZXMB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 314.45, ALogP 4.3, HBA 2, HBD 1, PSA 29.26, QED 0.7
Compound (SMILES): CCCN(CCCc1ccc(F)cc1)Cc1ccc(N=[N+]=[N-])c(I)c1
InChIKey: WIKFFAWTEFVPEG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 452.31, ALogP 6.22, HBA 2, HBD 0, PSA 52, QED 0.19
Compound (SMILES): CCCN(CCCc1ccc(F)cc1)CCc1ccc(N=[N+]=[N-])c(I)c1
InChIKey: LNDAWXMZNBATFG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 466.34, ALogP 6.26, HBA 2, HBD 0, PSA 52, QED 0.18
Compound (SMILES): CCCN(CCCc1ccc([N+](=O)[O-])cc1)CCc1ccc(N)cc1
InChIKey: NLIRAWFXHHSSBI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 341.46, ALogP 4.06, HBA 4, HBD 1, PSA 72.4, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccsc2)cc1
InChIKey: HEVNCDKNAJNJPY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 366.44, ALogP 5.39, HBA 5, HBD 1, PSA 72.24, QED 0.35
Compound (SMILES): N#Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccsc2)cc1
InChIKey: YMBWIGXCZKHYQH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.43, ALogP 4.95, HBA 6, HBD 1, PSA 96.03, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIKey: UHIOHBCVVQJMBM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 360.41, ALogP 5.33, HBA 4, HBD 1, PSA 72.24, QED 0.35
Compound (SMILES): COc1ccc(NC(CC(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIKey: KLFPOPPEKOIWSA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 345.44, ALogP 5.43, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): COc1cc(C(CC(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: CRLRDHCTZNQLSN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 450.49, ALogP 5.36, HBA 7, HBD 1, PSA 99.93, QED 0.25
Compound (SMILES): CCCc1cc(OC)c(OCC(=O)OC)cc1N
InChIKey: KDQVHDZZXULKAC-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Schizosaccharomyces pombe 972h-
UniProt: Q10283
Assay: Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 92900 nM (pChEMBL 4.03000020980835)
Descriptors: MW 253.3, ALogP 1.78, HBA 5, HBD 1, PSA 70.78, QED 0.62
Compound (SMILES): C/C=C/c1cc(OC)c(OC)cc1Cl
InChIKey: ZYMZRQGYFCXBAF-SNAWJCMRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Schizosaccharomyces pombe 972h-
UniProt: Q10283
Assay: Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 212.68, ALogP 3.39, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): C[C@@]12CC[C@@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(OCCO)cccc3cc12
InChIKey: CMIANYWOWFNDPD-JIGPKXGUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 mediated cleavage of amyloid precursor protein by chemiluminescence assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 366.41, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.87
Compound (SMILES): COc1cccc2cc3c(cc12)[C@]1(C)CC[C@H](O)[C@@H]2COC(=C21)C3=O
InChIKey: QJSFVVLTMIIKEG-HTZUNMPGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 mediated cleavage of amyloid precursor protein by chemiluminescence assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.39, ALogP 3.36, HBA 4, HBD 1, PSA 55.76, QED 0.87
Compound (SMILES): COc1cc(C(CC(=O)c2cccc(C)c2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: MTVUDQFRNPOFDL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 450.49, ALogP 5.36, HBA 7, HBD 1, PSA 99.93, QED 0.25
Compound (SMILES): COc1cc(C(CC(=O)c2cccc(F)c2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: IDWGZQMADMFOIG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.45, ALogP 5.19, HBA 7, HBD 1, PSA 99.93, QED 0.26
Compound (SMILES): Cc1cccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)c1
InChIKey: WWSDKIIWGPNMOK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(F)c1
InChIKey: CXVVRTQQTVLRBH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 382.37, ALogP 5.3, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CCCCCc1cc(OC)c(OC)cc1OC
InChIKey: NTKCKBHCNPVXJC-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Schizosaccharomyces pombe 972h-
UniProt: Q10283
Assay: Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 84600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 238.33, ALogP 3.45, HBA 3, HBD 0, PSA 27.69, QED 0.68
Compound (SMILES): C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3cccc(O)c3cc12
InChIKey: DAYSNTVCOKAADT-RISOHXOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 mediated cleavage of amyloid precursor protein by chemiluminescence assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 322.36, ALogP 3.05, HBA 4, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3ccccc3cc12
InChIKey: PWROZXKBOIMYBW-UVFQYZLESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 mediated cleavage of amyloid precursor protein by chemiluminescence assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 306.36, ALogP 3.35, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(Cl)c1
InChIKey: JBHNSKHKWQLGNV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 398.82, ALogP 5.81, HBA 4, HBD 1, PSA 72.24, QED 0.31
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(Br)c1
InChIKey: RMSGLBWSFHPNIN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 443.27, ALogP 5.92, HBA 4, HBD 1, PSA 72.24, QED 0.28
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccccc1
InChIKey: SGJHGBRSGXOPCU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 364.38, ALogP 5.16, HBA 4, HBD 1, PSA 72.24, QED 0.36
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(F)cc1
InChIKey: DYJWFOYAGMZBFA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 382.37, ALogP 5.3, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)O
InChIKey: PWVRXEZKZJRFMA-BZSNNMDCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 580.57, ALogP -2.53, HBA 8, HBD 7, PSA 237.33, QED 0.11
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(Cl)cc1
InChIKey: MBZGPEHCTCTXRE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 398.82, ALogP 5.81, HBA 4, HBD 1, PSA 72.24, QED 0.31
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(Br)cc1
InChIKey: WYMZJAXBOGNVIB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 443.27, ALogP 5.92, HBA 4, HBD 1, PSA 72.24, QED 0.28
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1
InChIKey: XXYLLIHARBRABR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.47, ALogP 6.83, HBA 4, HBD 1, PSA 72.24, QED 0.19
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(C2CCCCC2)cc1
InChIKey: IEVTWPPTWHIEGU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 446.52, ALogP 7.21, HBA 4, HBD 1, PSA 72.24, QED 0.23
Compound (SMILES): CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: QJBICCUQQDXOQB-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 279.37, ALogP 3.93, HBA 4, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): Oc1ccc(-c2ccccc2)cc1CN1CCN(Cc2cc(-c3ccccc3)ccc2O)CC1
InChIKey: HMKBBOBHIWVVOD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 450.58, ALogP 5.75, HBA 4, HBD 2, PSA 46.94, QED 0.39
Compound (SMILES): CCN1CCN(CCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: UIYUJWUIUSNNKI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 486.04, ALogP 3.13, HBA 6, HBD 2, PSA 73.37, QED 0.5
Compound (SMILES): CSc1ccc(C(O)C(CO)NC(=O)c2cc3c(n(-c4ccc(Cl)cc4)c2=O)CC(C)(C)CC3=O)cc1
InChIKey: ARMMLECMIRGCII-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 541.07, ALogP 4.19, HBA 7, HBD 3, PSA 108.63, QED 0.39
Compound (SMILES): CCOc1cc(C2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O
InChIKey: IZMCAKRLTWYODX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 540.45, ALogP 5.9, HBA 6, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): FC1(F)CCNC(C2COC(c3ccccc3)(c3ccccc3)O2)C1
InChIKey: BCASBMRZFILCPE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 opioid receptor from guinea pig brain cortex after 150 mins by scintillation counting
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 345.39, ALogP 3.69, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): FC1CCNC(C2COC(c3ccccc3)(c3ccccc3)O2)C1
InChIKey: OLGOYYOHTNZCEO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 327.4, ALogP 3.39, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): C[C@H](CCCCNS(N)(=O)=O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: YBCODZXNORSDRD-PGPDLQSMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 454.68, ALogP 3.56, HBA 4, HBD 4, PSA 112.65, QED 0.42
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccccc2O)nc1NC(=O)c1ccccc1
InChIKey: OGQQCQMTFHRXRE-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 477.52, ALogP 4.53, HBA 6, HBD 4, PSA 141.13, QED 0.31
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCCN)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1
InChIKey: FPOGTNUPLKGKAG-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 497.58, ALogP 4.98, HBA 7, HBD 4, PSA 141.13, QED 0.27
Compound (SMILES): N#Cc1c(-c2ccccc2C(=O)NCCN)cc(-c2ccccc2O)nc1NC(=O)c1cccs1
InChIKey: NMRBPCGLKYXXHS-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 483.55, ALogP 4, HBA 7, HBD 4, PSA 141.13, QED 0.31
Compound (SMILES): N#Cc1c(-c2cccc(C(=O)NCCN)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1
InChIKey: ZGGSOMZJNQLMJF-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.55, ALogP 4, HBA 7, HBD 4, PSA 141.13, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: PKILRGUOULNEGO-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 504.99, ALogP 5.98, HBA 5, HBD 0, PSA 50.03, QED 0.22
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(Br)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: SWGNOUUNMMRQJG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 535.41, ALogP 5.7, HBA 5, HBD 0, PSA 50.03, QED 0.22
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccc(Br)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: GJHATLDZFZXPEQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 549.44, ALogP 6.09, HBA 5, HBD 0, PSA 50.03, QED 0.2
Compound (SMILES): COc1ccc(-c2coc3cccc(OCC4CCCCC4)c3c2=O)c(OC)c1
InChIKey: MHHOPIBXJACEME-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.47, ALogP 5.44, HBA 5, HBD 0, PSA 57.9, QED 0.56
Compound (SMILES): COc1cc(-c2coc3cccc(OCC4CCCCC4)c3c2=O)ccc1OCc1ccccc1
InChIKey: NURNAOIEQZSCAO-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 470.57, ALogP 7.01, HBA 5, HBD 0, PSA 57.9, QED 0.28
Compound (SMILES): COc1cc(-c2coc3cccc(OCC4CCCCC4)c3c2=O)ccc1O
InChIKey: HHIBGJQYCDAXHB-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.44, ALogP 5.13, HBA 5, HBD 1, PSA 68.9, QED 0.66
Compound (SMILES): COc1ccc(-c2coc3cccc(OCC4CCCCC4)c3c2=O)c(OC)c1OC
InChIKey: WXWMNLSDPLUBPN-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 424.49, ALogP 5.44, HBA 6, HBD 0, PSA 67.13, QED 0.5