lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1
InChIKey: IKMAGILBALHHQY-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 315.41, ALogP 4.18, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCC(C)c1ccc(C(C)N=C(S)NC2CCCCC2)cc1
InChIKey: BOTHQZDCJHFCPZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.53, ALogP 5.47, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): CC(C)Nc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: RGSLYFVYRJABDN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.33, ALogP 4.19, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): Cc1cc(O)nc(SCC(=O)N(CCC#N)c2ccccc2)c1C#N
InChIKey: FMFUVEUGPVZOIG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.42, ALogP 3.01, HBA 6, HBD 1, PSA 101.01, QED 0.8
Compound (SMILES): CC(C)c1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1
InChIKey: ZGEPBEZNBKLBQM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.42, ALogP 4.52, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C1NCC(NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3
InChIKey: COZZDQJATFYRJY-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 302.21, ALogP 0.88, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): COc1cccc2sc(N(CCCN(C)C)C(=O)C(c3ccccc3)c3ccccc3)nc12.Cl
InChIKey: HHQWPZJDRRELGB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.62, ALogP 5.42, HBA 5, HBD 0, PSA 45.67, QED 0.34
Compound (SMILES): Cc1cccc(C(C)C)c1NC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIKey: RNDKWBVFHCNXLG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.47, ALogP 4.09, HBA 6, HBD 1, PSA 94.84, QED 0.45
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@H](C)c2ccccc2)cc1
InChIKey: XTZFJILBZYFWTA-CQSZACIVSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 406.44, ALogP 3.33, HBA 5, HBD 3, PSA 113.18, QED 0.52
Compound (SMILES): Cc1cccnc1N=C(S)Nc1ccc(Cl)c(Cl)c1
InChIKey: RZNFQZYLTPTKNV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.23, ALogP 4.73, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCc2ccc(C)o2)c1
InChIKey: WPNRKSLKGMWAJF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.35, ALogP 2.73, HBA 6, HBD 1, PSA 94.84, QED 0.81
Compound (SMILES): CCc1c2c(nc3cccc(C(C)C)c13)-c1cccc(=O)n1C2
InChIKey: RUGKMAFTFDWTJG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.39, ALogP 4.11, HBA 3, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(C)c(CCNC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC
InChIKey: MJOCVBACERLEDI-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 472.56, ALogP 4.13, HBA 8, HBD 1, PSA 88.14, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2oc(-c3ccccc3)c(Br)c2c1O
InChIKey: HSRCLZZBSKZNHY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.12, ALogP 4.38, HBA 6, HBD 1, PSA 119.65, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc3sc(C(N)=O)c(N)c3c3c2CCCC3)cc1
InChIKey: UHJQIWYGQGENTI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.45, ALogP 3.83, HBA 4, HBD 2, PSA 82, QED 0.75
Compound (SMILES): Cc1cc(C)c2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(O)nc2c1
InChIKey: WINQACFRSJBHQY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.56, ALogP 4.68, HBA 7, HBD 1, PSA 79.96, QED 0.43
Compound (SMILES): CCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1
InChIKey: DAMWJDUSFGFSBG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.55, ALogP 2.63, HBA 7, HBD 0, PSA 89.29, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cnc(NO)nc2)cc1
InChIKey: WYIJGMIZURWDMH-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 232.2, ALogP 1.85, HBA 6, HBD 2, PSA 101.18, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIKey: OMFZBNNMFYZSHY-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 418.47, ALogP 2.32, HBA 6, HBD 2, PSA 110.8, QED 0.53
Compound (SMILES): COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)N3CCCC3)ccc2c1=O
InChIKey: RLSULNCTTSIHCI-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 395.48, ALogP 3.35, HBA 5, HBD 1, PSA 67.33, QED 0.69
Compound (SMILES): COC(=O)c1nn(-c2ccc(F)cc2)ccc1=O
InChIKey: XOEQMUBBWSTKAL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 248.21, ALogP 1.16, HBA 5, HBD 0, PSA 61.19, QED 0.75
Compound (SMILES): Fc1ccc(C2c3cccn3CCN2C(S)=Nc2cccc(Br)c2)cc1
InChIKey: XDDCEHSXZIYQLG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.35, ALogP 5.41, HBA 2, HBD 1, PSA 20.53, QED 0.33
Compound (SMILES): CCN(CC)c1ccc(NC(S)=Nc2ccc(F)cc2)cc1
InChIKey: MLEJCMBLQQWZQP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 317.43, ALogP 4.7, HBA 2, HBD 2, PSA 27.63, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cc(S(N)(=O)=O)ccc1C
InChIKey: VQGKDBDVDVDDLR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.39, ALogP 2.59, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): Cc1cccc(NC(=S)N2CCCN(c3ncccc3[N+](=O)[O-])CC2)c1
InChIKey: ZTHLPEMLTHOIFR-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 371.47, ALogP 3.21, HBA 5, HBD 1, PSA 74.54, QED 0.5
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCC(=O)O)cc1
InChIKey: VHJBVNRHFYVQDD-AQTBWJFISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.86, ALogP 3.1, HBA 4, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(OCc4ccccc4)nc32)c1
InChIKey: PVWHDIAJYSFNBO-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 388.43, ALogP 3.13, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): CCC1C(C#N)=C(SC)N=C2CC(C)(C)CC(O)=C21
InChIKey: PZXWRNBBQBUCBU-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 276.4, ALogP 4.2, HBA 4, HBD 1, PSA 56.38, QED 0.82
Compound (SMILES): Cc1cc(=O)oc2ccc(OCc3ccccc3)cc12
InChIKey: QYPOZUXIDCXIRL-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 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1
InChIKey: HCIHMHVURTZERO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.51, ALogP 3.38, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: ZXNOSPMPGHQIIB-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 389.48, ALogP 2.03, HBA 5, HBD 1, PSA 78.95, QED 0.85
Compound (SMILES): Cc1nc2sc(C(=O)OC(C)C)c(N)c2c(C)c1C
InChIKey: ZLTQVZYVPSPXQX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.38, ALogP 3.37, HBA 5, HBD 1, PSA 65.21, QED 0.86
Compound (SMILES): Nc1cc(-c2ccccc2)cnc1O
InChIKey: JSSSQWQWNRHJCZ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Concentration-Response Counterscreen for Tau: Redox Active Inhibitors of Caspase-1. (Class of assay: confirmatory) [Related pubchem assays: 1460, 1468 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 186.21, ALogP 2.04, HBA 3, HBD 2, PSA 59.14, QED 0.72
Compound (SMILES): Cc1n[nH]c(C)c1N1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIKey: UKRUVKDTLCRXNL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 856, 736 ]
Measurement: IC50 > 75530 nM (pChEMBL 4.122000217437744)
Descriptors: MW 370.21, ALogP 3.74, HBA 3, HBD 1, PSA 66.06, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCC(C(=O)O)C2)ccc1F
InChIKey: STZKTXRCRFJHCP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.88, ALogP 3.22, HBA 4, HBD 2, PSA 103.78, QED 0.74
Compound (SMILES): CC1=NN(C(=O)CCc2ccccc2)C(O)(c2ccncc2)C1
InChIKey: DSSHOSHLYKWNRQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 309.37, ALogP 2.47, HBA 4, HBD 1, PSA 65.79, QED 0.94
Compound (SMILES): O=C(NNC(=S)NCC1CCCO1)c1cc(Br)ccc1Cl
InChIKey: HPLPBBNDBCKXDZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.71, ALogP 2.39, HBA 3, HBD 3, PSA 62.39, QED 0.54
Compound (SMILES): Cc1cc(C)cc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: YGRSHCRKYDOMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.39, ALogP 2.65, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): C=CCn1c(SC)nc2sc3c(c2c1=O)CCc1ccccc1-3
InChIKey: JKBPVGUQWHHOIG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.47, ALogP 4.13, HBA 5, HBD 0, PSA 34.89, QED 0.41
Compound (SMILES): COCCNC(=O)C(OC(=O)CC1Sc2ccccc2NC1=O)c1ccncc1
InChIKey: WPFJZQHOBSOUFZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.47, ALogP 1.93, HBA 7, HBD 2, PSA 106.62, QED 0.5
Compound (SMILES): CC1CCN(C2CCN(C(=O)c3ccccc3F)CC2)CC1
InChIKey: FLKSSJHSTLQJMJ-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 304.41, ALogP 3.16, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: LWSGGBWBLKIKAG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 557.68, ALogP 4.56, HBA 7, HBD 1, PSA 104.73, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1Cc1ccco1
InChIKey: DJSZRCMWDDNULT-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 329.78, ALogP 4.47, HBA 3, HBD 1, PSA 55.37, QED 0.73
Compound (SMILES): CCc1c(C)nc(N2CCN(c3ccccc3)CC2)nc1O
InChIKey: DGGYTHGYVXUWNV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.39, ALogP 2.38, HBA 5, HBD 1, PSA 52.49, QED 0.94
Compound (SMILES): O=C(O)c1cn(-c2ccc(N3CCCC3)c(F)c2)c2c(F)c(F)c(F)cc2c1=O
InChIKey: HXOKIQCTQSFSFF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.34, ALogP 3.85, HBA 4, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(Nc3ccc(Cl)cn3)n2)cc1
InChIKey: UDSNOORISARPQX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.83, ALogP 4.56, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): N=c1c2c3c(sc2ncn1N)CCCC3
InChIKey: OEDAHEWFTDTPNZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 220.3, ALogP 1.17, HBA 5, HBD 2, PSA 67.69, QED 0.65
Compound (SMILES): Clc1cccc(OCCN2CCN(CCOc3cccc(Cl)c3)CC2)c1
InChIKey: HTESIOSNBHFBPG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.33, ALogP 4.07, HBA 4, HBD 0, PSA 24.94, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIKey: IIAHUDXQGBQWKX-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 280.25, ALogP 4.35, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)CC1
InChIKey: NQRKNGNUTXPHCF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.48, ALogP 4.15, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21
InChIKey: HZDWUFVPOVFKQF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.36, ALogP 1.45, HBA 6, HBD 1, PSA 96.8, QED 0.62
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3cccnc3)cc2)no1
InChIKey: QLZBHFACODODDB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.3, ALogP 5.83, HBA 6, HBD 1, PSA 90.14, QED 0.39
Compound (SMILES): COc1ccc(-c2csc(Nc3ncccc3C)n2)cc1
InChIKey: RZYSPXGJWXYPRK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 297.38, ALogP 4.27, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: GIBYBGGRZZHPJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.53, ALogP 4, HBA 9, HBD 1, PSA 100.64, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(N)c2ccccc2CC1C1CCCC1
InChIKey: UIALCWQVKYXNPS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.39, ALogP 3.28, HBA 3, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): CCOC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: RXMTZVJNCGMEAO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.39, ALogP 1.48, HBA 7, HBD 1, PSA 131.21, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)cc1
InChIKey: UOEYNXXWSPRFEW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 585.64, ALogP 3.85, HBA 9, HBD 2, PSA 130.92, QED 0.39
Compound (SMILES): CCOc1ccc(NC(=O)c2cnc(N3CCCC3)nc2C)cc1
InChIKey: BHIPOHRRZGURSY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.4, ALogP 3.04, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): CCCc1nnc(NC(=O)c2cccs2)s1
InChIKey: XPOWPQQCGDCUCO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 253.35, ALogP 2.8, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1cc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(O)nc2cc1C
InChIKey: WAJDHSGOJYKBSX-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 469.56, ALogP 2.55, HBA 6, HBD 2, PSA 108.83, QED 0.57
Compound (SMILES): Cc1ccc(-c2nnc(S)n2C)cc1
InChIKey: MYBRNSIBHZNBGY-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 205.29, ALogP 2.08, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)COc1ccc(C(C)C)cc1
InChIKey: ATXLEIAXWKNTPE-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 386.47, ALogP 3.49, HBA 5, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): CC(OC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O)C(=O)c1ccccc1
InChIKey: MRUWHASBVVNYNC-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 417.46, ALogP 3.65, HBA 5, HBD 0, PSA 80.75, QED 0.42
Compound (SMILES): CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cccc2ccccc12
InChIKey: NDWUIZBWDDNPSM-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 397.44, ALogP 4.64, HBA 6, HBD 1, PSA 85.84, QED 0.47
Compound (SMILES): CCOc1cc(C2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)ccc1O
InChIKey: PPGWNFIFTBHLOK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.52, ALogP 3.55, HBA 6, HBD 2, PSA 90.31, QED 0.61
Compound (SMILES): CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO
InChIKey: WDFTZHABIOMMJH-HNMNOHOESA-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 516.6, ALogP 4.24, HBA 7, HBD 3, PSA 118.47, QED 0.31
Compound (SMILES): CCc1nccn1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: OIGDDPHJMWHAFW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.36, ALogP 2.84, HBA 4, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): Cc1cccc(Nc2nnc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)s2)c1C
InChIKey: SZGGOROSUOEIDU-JXAWBTAJSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.55, ALogP 5.36, HBA 8, HBD 3, PSA 110.51, QED 0.21
Compound (SMILES): CCC(C)NC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1
InChIKey: ANFMUIACLPLZNE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.51, ALogP 5.55, HBA 2, HBD 1, PSA 34.03, QED 0.63
Compound (SMILES): O=C(NNC(=O)c1cc(Br)ccc1Cl)c1csc(N2CCOCC2)n1
InChIKey: NJXSCAWCZOLGOY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 445.73, ALogP 2.47, HBA 6, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1
InChIKey: BWMGRPWAMUZSGE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.38, ALogP 2.81, HBA 3, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CCCC1CCC(c2ccc(C(N)=O)cc2)CC1
InChIKey: VKUDCUHZKKXBSK-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 245.37, ALogP 3.86, HBA 1, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): Cc1cccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1
InChIKey: KKUDDOGQFHDNQS-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 378.41, ALogP 5.17, HBA 6, HBD 0, PSA 65.74, QED 0.36
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1
InChIKey: RQVXFYPYQJDMNE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.34, ALogP 3.01, HBA 5, HBD 1, PSA 104.89, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)CCC3CCCC3)CC2)cc1
InChIKey: VEXYZYJJQFEGOJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 380.51, ALogP 2.5, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1cc(C(=O)Nc2ccc(C)c(F)c2)ccc1F
InChIKey: QADGTNXHDXLRJC-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 422.5, ALogP 4.48, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Nn1cnnc1
InChIKey: WYEFRVDYCLZNSX-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 1865 nM (pChEMBL 5.730000019073486)
Descriptors: MW 251.68, ALogP 2.02, HBA 4, HBD 2, PSA 71.84, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cc(Br)ccc1Cl
InChIKey: NMZCCXMWEORAPM-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 533.25, ALogP 5.97, HBA 3, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1
InChIKey: QDWOCDCTDZOXKM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.95, ALogP 6.08, HBA 4, HBD 0, PSA 42.43, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCCCC3)n2N)c1
InChIKey: VLBVCHVCYIOYRV-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 480.66, ALogP 2.62, HBA 8, HBD 2, PSA 123.21, QED 0.32
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CN3C(S)=NC(C)(C)CC3C)CC2)c1
InChIKey: MKJCSPFRARCDKR-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71478 nM (pChEMBL 4.145999908447266)
Descriptors: MW 388.58, ALogP 3.11, HBA 4, HBD 1, PSA 39.15, QED 0.81
Compound (SMILES): O=C(OC1Cn2c(=O)ccc(=O)n2C1)c1ccc([N+](=O)[O-])cc1
InChIKey: QLPWDVXYJIJVBX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.26, ALogP 0.16, HBA 8, HBD 0, PSA 113.44, QED 0.45
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c(C)c1
InChIKey: MAJWJZLEYORSBD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.6, ALogP 5.22, HBA 6, HBD 1, PSA 71.26, QED 0.49
Compound (SMILES): CC(=O)n1cc(-c2ccncc2)c2ccccc21.Cl
InChIKey: RZDAFYCDLCOHPU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.27, ALogP 3.36, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: RWRYZFKBHPZNSA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.84, ALogP 6.06, HBA 5, HBD 1, PSA 81.16, QED 0.39
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc3ccccc3c(=O)n21
InChIKey: FQLWPRIXQKTKDA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.34, ALogP 3.35, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCC(N3CCCCC3)CC2)CC1
InChIKey: ZUGPWZFCZDOZIC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.59, ALogP 2.17, HBA 6, HBD 0, PSA 86.96, QED 0.72
Compound (SMILES): Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2
InChIKey: NMFDDJXMAFNHAO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 423.9, ALogP 5.13, HBA 4, HBD 1, PSA 68.39, QED 0.44
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: NUMCRIOOLGEOTN-TUDCREIJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 583.66, ALogP 4.85, HBA 6, HBD 0, PSA 84.99, QED 0.29
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C2=CO1
InChIKey: GKOXNCCRDMDZRS-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 = 30041 nM (pChEMBL 4.519999980926514)
Descriptors: MW 362.38, ALogP 2.31, HBA 7, HBD 0, PSA 95.97, QED 0.51
Compound (SMILES): CCCC1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1
InChIKey: KUYYOXODJIMUIN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.49, ALogP 4.07, HBA 4, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1nccs1
InChIKey: ZJQDZYGXORTRFV-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 5932 nM (pChEMBL 5.230000019073486)
Descriptors: MW 378.48, ALogP 4.48, HBA 6, HBD 1, PSA 67.77, QED 0.41
Compound (SMILES): O=C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1cc(F)c(F)cc1Cl
InChIKey: GOEINLWAVSHORP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 444.91, ALogP 6.03, HBA 2, HBD 2, PSA 58.2, QED 0.57