lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C=C/C(=C/c2ccc3ccccc3[n+]2C)c2ccc(C)cc21
InChIKey: RORIJCSRDCVUQX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.45, ALogP 4.87, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): CC[N+](C)(CC)CCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: RSEZBWBZGLQJNM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 297.4, ALogP 1.32, HBA 3, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): COC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: UAGHFCKWEMUQTN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 315.35, ALogP 2.66, HBA 5, HBD 0, PSA 65.37, QED 0.7
Compound (SMILES): COc1cc(C(=O)Nc2ccc(O)cc2)ccc1OC(C)=O
InChIKey: NRAXYEOTGBQZLX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.3, ALogP 2.58, HBA 5, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): CC(C)(C)N1NC2(CCCCC2)N=C1S
InChIKey: IOSBDCUCLGSGRX-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 227.38, ALogP 2.55, HBA 3, HBD 2, PSA 27.63, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)cc1
InChIKey: DAPSBIRAZUQECL-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 459.57, ALogP 2.94, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): COc1ccc(OCCCC(=O)NNC(=O)c2ccncc2)cc1
InChIKey: CPXSNRYUWUQTNX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.36, ALogP 1.71, HBA 5, HBD 2, PSA 89.55, QED 0.6
Compound (SMILES): CC(C)CC1NC(=O)N(CC(=O)NC2CCCCC2)C1=O
InChIKey: RBXQNIAFPUMVNS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.38, ALogP 1.4, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccc(C)cc4)cc3nc2s1
InChIKey: UIQYSYJWJROAEB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.57, ALogP 4.85, HBA 7, HBD 2, PSA 88.39, QED 0.37
Compound (SMILES): C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1
InChIKey: IXWDUZLHWJKVPX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.14, ALogP 4.47, HBA 0, HBD 0, PSA 0, QED 0.43
Compound (SMILES): COc1cccc(CNC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)c1
InChIKey: XTCWZDFKBNCHLM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 338.39, ALogP 0.36, HBA 5, HBD 2, PSA 104.39, QED 0.76
Compound (SMILES): O=S(=O)(O)c1ccc(O)cc1
InChIKey: FEPBITJSIHRMRT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 174.18, ALogP 0.64, HBA 3, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc3nc(N4CCC(C)CC4)cc(C)c3c2)c1
InChIKey: DAHUIHLRTRGEPZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.53, ALogP 4.97, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): COC(=O)c1cc(NC(S)=Nc2cc(Cl)cc(Cl)c2)cc(C(=O)OC)c1
InChIKey: FKMVQRLELYQYIS-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 413.28, ALogP 4.6, HBA 5, HBD 2, PSA 76.99, QED 0.33
Compound (SMILES): Cc1ccc(-[n+]2c(-c3ccc(Cl)cc3)cn3c2CCC3)cc1.[Br-]
InChIKey: GBAZJBUMOWQOHK-UHFFFAOYSA-M
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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.82, ALogP 4.34, HBA 1, HBD 0, PSA 8.81, QED 0.62
Compound (SMILES): CCOc1cc(-c2c(C#N)c(N)nc3c2CCc2ccccc2-3)ccc1O
InChIKey: SHFWXLJFNDXSPU-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 357.41, ALogP 4.07, HBA 5, HBD 2, PSA 92.16, QED 0.74
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)o1)c1ccc(Cl)s1
InChIKey: FFGOAWBDISQYSM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.71, ALogP 3.3, HBA 6, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): COc1ccc(-c2cc3n(n2)CCc2nc4ccccc4n2-3)cc1
InChIKey: CISJKMSWAPXOGX-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 316.36, ALogP 3.45, HBA 5, HBD 0, PSA 44.87, QED 0.57
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@@]3(C)[C@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@]2(C)O1
InChIKey: OHCQJHSOBUTRHG-XHNDKTHXSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 410.51, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CCC([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)C(C)C(=O)O)O3)O2)O1
InChIKey: GAOZTHIDHYLHMS-LXALVXJGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 670.88, ALogP 4.27, HBA 10, HBD 4, PSA 153.37, QED 0.26
Compound (SMILES): COc1cc(C=O)ccc1OCCOCCOc1ccccc1Cl
InChIKey: YXSCLWGULPTWRO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.8, ALogP 3.64, HBA 5, HBD 0, PSA 53.99, QED 0.48
Compound (SMILES): Cc1cc(OCCn2ccnc2)cc(C)c1Cl
InChIKey: VKOVKFWGBYDDOC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 250.73, ALogP 3.23, HBA 3, HBD 0, PSA 27.05, QED 0.83
Compound (SMILES): Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)c1ccccc1F
InChIKey: VUDHFUHPZLIZAW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.42, ALogP 2.72, HBA 8, HBD 0, PSA 78.49, QED 0.38
Compound (SMILES): O=c1cc(-c2ccccc2)n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2[nH]1
InChIKey: PJNZEWUNCKMTGX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.4, ALogP 3.29, HBA 7, HBD 1, PSA 106.19, QED 0.32
Compound (SMILES): C[N+](C)(C)CCOC(=O)CBr
InChIKey: BPLURRWZRNOJMR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.11, ALogP 0.63, HBA 2, HBD 0, PSA 26.3, QED 0.4
Compound (SMILES): Cc1ccc2nc(-c3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4O)cc3)sc2c1S(=O)(=O)O
InChIKey: NAXWWTPJXAIEJE-CYYJNZCTSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: PUBCHEM_BIOASSAY: Alpha-synuclein ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 9541.13 nM (pChEMBL 5.019999980926514)
Descriptors: MW 555.62, ALogP 6.04, HBA 9, HBD 3, PSA 166.58, QED 0.17
Compound (SMILES): CCc1c(C)nc(SCC(=O)N2CCCCC2)nc1O
InChIKey: PDIVDLVXJAXYEM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.41, ALogP 2.16, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): CN(Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)Cc1nccn1C
InChIKey: ZFVPIXKVMOQGBF-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 401.47, ALogP 3.63, HBA 7, HBD 0, PSA 57.34, QED 0.49
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2c(O)c3ccccc3n(C)c2=O)cc1
InChIKey: HWIWBBBQTXZASV-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 446.44, ALogP 1.05, HBA 8, HBD 4, PSA 155.83, QED 0.43
Compound (SMILES): CC1(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)CCCCC1
InChIKey: YZFWTZACSRHJQD-OAHLLOKOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.45, ALogP 3.93, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: ZKRANVZBVDULTN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.37, ALogP 4.61, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)NCc3cccs3)cc21
InChIKey: PWACDPADNOSISK-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 470.62, ALogP 6.3, HBA 4, HBD 1, PSA 49.41, QED 0.37
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc(-c2ccncc2)cc2cccnc12
InChIKey: SMTFQWHNCJYJQH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CC(C)Cn1c(S)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: PNDYBJIWNXIUAG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.46, ALogP 3.69, HBA 4, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): COCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O
InChIKey: BIMFHZLRXQVQIF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 491.62, ALogP 4.26, HBA 8, HBD 1, PSA 91.04, QED 0.29
Compound (SMILES): CC(=O)N(Cc1cc2c(C)cc(C)cc2nc1O)C1CCCCC1
InChIKey: CRRACWHCQBUBBT-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 326.44, ALogP 4.24, HBA 3, HBD 1, PSA 53.43, QED 0.92
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccco1
InChIKey: PFHQDOZVGHLARN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 324.38, ALogP 3.91, HBA 4, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): Cc1cccc[n+]1C1C(c2ccccc2)C(C#N)=C([C-](C#N)C#N)NC1(O)C1CC1
InChIKey: BHQKVVGNCAIGEQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.47, ALogP 2.71, HBA 5, HBD 2, PSA 107.51, QED 0.61
Compound (SMILES): COc1ccccc1-c1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: NBIAEQKYIBJZBS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.5, ALogP 1.73, HBA 11, HBD 1, PSA 134.14, QED 0.33
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nnc(Cc4ccc(F)cc4Cl)o3)CC2)c1
InChIKey: NBXGULVRBOCVRN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.99, ALogP 4.01, HBA 6, HBD 1, PSA 74.5, QED 0.49
Compound (SMILES): CCN(c1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1)S(C)(=O)=O
InChIKey: XDZVSANDXZUPGX-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67039 nM (pChEMBL 4.173999786376953)
Descriptors: MW 457.51, ALogP 1.89, HBA 6, HBD 1, PSA 113.09, QED 0.52
Compound (SMILES): CCc1ccc(NC(=O)C2=CC(c3ccc(OC)cc3)=NS(=O)(=O)N2C)cc1
InChIKey: WCISMSBIPQWGKK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.47, ALogP 2.76, HBA 4, HBD 1, PSA 88.07, QED 0.84
Compound (SMILES): CC1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1S(C)(=O)=O
InChIKey: RIQBFDIAGASXHZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.35, ALogP 2.08, HBA 5, HBD 0, PSA 83.76, QED 0.6
Compound (SMILES): CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cnc(C)o3)ccc2OC)c1
InChIKey: SGIFRHLSYPSQQJ-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 416.46, ALogP 3.64, HBA 7, HBD 1, PSA 107.73, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1cccs1
InChIKey: MKSMRBDQELHEBO-JLHYYAGUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.41, ALogP 5.22, HBA 3, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1Cc1ccco1
InChIKey: CVYRGPUOIVOLJM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.3, ALogP 1.83, HBA 3, HBD 0, PSA 50.52, QED 0.61
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: QEBZXUUMXMCUQQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 482.92, ALogP 4.85, HBA 6, HBD 0, PSA 62.47, QED 0.38
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(-n2cnnn2)c1
InChIKey: MZZWGTXCTZLNEI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 386.36, ALogP 2.04, HBA 6, HBD 1, PSA 93.01, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)ncn3C2CCCC2)CC1
InChIKey: LRLXZUFRFJGXNK-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 370.45, ALogP 3.07, HBA 5, HBD 0, PSA 67.67, QED 0.83
Compound (SMILES): Cc1ccc(N(Cc2cc(O)nc3ccccc23)C(=O)CCl)c(C)c1
InChIKey: KKFWZWWDMXIUDR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.84, ALogP 4.33, HBA 3, HBD 1, PSA 53.43, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3noc4c3CCCCC4)CC2)c1C
InChIKey: OWFLJGXYXNZIOM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.47, ALogP 3.52, HBA 4, HBD 0, PSA 49.58, QED 0.78
Compound (SMILES): CN(C)C(CNC(=O)NC1CCCCC1)c1cccnc1
InChIKey: RWFNFUMUAWTATD-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 290.41, ALogP 2.32, HBA 3, HBD 2, PSA 57.26, QED 0.87
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: IMYIJJURCQQJSZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.78, ALogP 3.15, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CCN(CC)C(=S)SC(NC=O)C(Cl)(Cl)Cl
InChIKey: JJZSINVTAAQEGC-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 323.7, ALogP 2.79, HBA 3, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): COCc1cc(C)nc(N)c1C#N
InChIKey: KOJSACKGKSAPQD-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 177.21, ALogP 0.99, HBA 4, HBD 1, PSA 71.93, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(Cl)c(C(N)=O)c1
InChIKey: SEWIUVSYJNFKKE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 212.64, ALogP 1.4, HBA 2, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): COc1ccc2c(c1)[n+]([O-])c(/C(C)=N/NC(N)=S)c(C)[n+]2[O-]
InChIKey: QRXWALSILNDHMU-VIZOYTHASA-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 321.36, ALogP -0.02, HBA 5, HBD 2, PSA 113.52, QED 0.27
Compound (SMILES): NNC(=O)c1ccc[n+](CCc2ccccc2)c1
InChIKey: BHAUSCPTXFFWIA-UHFFFAOYSA-O
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 242.3, ALogP 0.82, HBA 2, HBD 2, PSA 59, QED 0.36
Compound (SMILES): NC(=O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1
InChIKey: NCWJUARKUPXXOO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.42, ALogP 2.16, HBA 6, HBD 1, PSA 86.69, QED 0.67
Compound (SMILES): Cc1ccc2c(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)cc(=O)oc2c1
InChIKey: KZXMDXZAUVRUNH-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 441.33, ALogP 3.82, HBA 4, HBD 0, PSA 53.76, QED 0.58
Compound (SMILES): Cc1nn(CCCC(=O)NCc2ccccc2Br)c(=O)c2c1sc1ccccc12
InChIKey: YOPQPIXELYGVBG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.39, ALogP 4.78, HBA 5, HBD 1, PSA 63.99, QED 0.44
Compound (SMILES): COc1ccc(OC)c(N2C(N)=NC(N)=NC23CCCC3)c1.Cl
InChIKey: MHEQVMUKAQIALL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.37, ALogP 1.42, HBA 7, HBD 2, PSA 98.46, QED 0.88
Compound (SMILES): Cc1ccc(OCCCC(=O)ON=C(N)c2ccccc2C)cc1
InChIKey: ZHMNIPAJLBNASN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.4, ALogP 3.33, HBA 4, HBD 1, PSA 73.91, QED 0.28
Compound (SMILES): Cn1nccc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: PDIGLVOXXHQAHD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 245.24, ALogP 1.4, HBA 5, HBD 1, PSA 65.38, QED 0.87
Compound (SMILES): CCCCCn1c(=N)n(CC(O)COc2ccccc2OC)c2ccccc21.Cl
InChIKey: VTPYMYCDPZDVPK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.49, ALogP 3.56, HBA 6, HBD 2, PSA 72.4, QED 0.53
Compound (SMILES): COCCNc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIKey: QBYOVVBVXKQLSM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.38, ALogP 1.44, HBA 6, HBD 1, PSA 101.78, QED 0.46
Compound (SMILES): Cc1ccccc1N=C(S)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl
InChIKey: FXQBJGLZBHSROX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.77, ALogP 4.36, HBA 2, HBD 3, PSA 53.49, QED 0.23
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCCC(=O)N3CCC4(CC3)OCCO4)c(=O)c2cc1OCC
InChIKey: LHOXOGTWVAVRGV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.58, ALogP 3, HBA 8, HBD 1, PSA 95.02, QED 0.58
Compound (SMILES): Cc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1
InChIKey: MNEGWBBJBVOJJQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 310.37, ALogP 3.64, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: KYNFSNWMELNTIW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 273.26, ALogP 1.8, HBA 3, HBD 1, PSA 59.22, QED 0.89
Compound (SMILES): CN(NC1OC(=O)c2ccccc21)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: HUQQEZAXNGJWGK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.73, ALogP 3.06, HBA 6, HBD 1, PSA 84.71, QED 0.53
Compound (SMILES): NC(=O)CS(=O)(=O)c1ccc(Cl)cc1
InChIKey: VWTPVZIHFJROMP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 233.68, ALogP 0.6, HBA 3, HBD 1, PSA 77.23, QED 0.83
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1nnc(C(CC)CC)s1
InChIKey: PLPSCVRSPCUUNN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.41, ALogP 3.55, HBA 6, HBD 1, PSA 80.91, QED 0.88
Compound (SMILES): N#Cc1ccccc1NC(=O)CN(Cc1ccccc1)Cc1ccccc1
InChIKey: NGDDKXSLDUONKY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.44, ALogP 4.2, HBA 3, HBD 1, PSA 56.13, QED 0.69
Compound (SMILES): Cc1ccc2oc(=O)cc(CN3CCCCC3)c2c1
InChIKey: PEECVRVLAKJKOM-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 257.33, ALogP 3.09, HBA 3, HBD 0, PSA 33.45, QED 0.78
Compound (SMILES): O=C(CSc1ccccc1C(=O)NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: GHAKOAFIOJUDAL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.61, ALogP 4.79, HBA 3, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): CCOC(=O)C(CC)Sc1nnc(COc2ccc(C)cc2)n1-c1ccccc1
InChIKey: CUADGQFGMOKBNQ-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 411.53, ALogP 4.59, HBA 7, HBD 0, PSA 66.24, QED 0.38
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: KEVUMFWAPNBBJB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.77, ALogP 3.03, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2C3C=CC(CC3)C2C(=O)O)sc(C)c1C
InChIKey: YFKSAVBJECMZLF-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 377.46, ALogP 3.39, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): Sc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIKey: CPPAKJNMGGTEHY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 43.6, QED 0.74
Compound (SMILES): CSc1nsc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIKey: FWJBQLVDARFJJY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 1.93, HBA 8, HBD 2, PSA 127.12, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIKey: TUAVCBUXDBOTGY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.56, ALogP 4.68, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CCCCc1nnc(NC(=O)c2oc3ccc(OC)cc3c2C)s1
InChIKey: MEHXGEQGHJMVPF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.42, ALogP 4.2, HBA 6, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): O=C(O)c1cccc2c1C(=O)c1ccc(-c3ccc(F)cc3OCc3ccccc3)cc1S2(=O)=O
InChIKey: PZAZRIWNVPMDGR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.49, ALogP 5.15, HBA 5, HBD 1, PSA 97.74, QED 0.37
Compound (SMILES): Cc1ncc(COC(=O)C(C)C)c2cc(C(=O)Nc3ccccc3C(F)(F)F)c(=O)oc12
InChIKey: JUGPURQHLLAOLF-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 448.4, ALogP 4.47, HBA 6, HBD 1, PSA 98.5, QED 0.58
Compound (SMILES): Cc1cc(C)n2cc(CSCc3ccccc3)nc2n1
InChIKey: GUEZVSFDXPWEJS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.4, ALogP 3.78, HBA 4, HBD 0, PSA 30.19, QED 0.73
Compound (SMILES): COc1ccc(CN2CCN(Cc3cn(C)nc3-c3ccccc3)CC2CCO)c(C)c1C
InChIKey: LPYREEJXHRULCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.61, ALogP 3.78, HBA 6, HBD 1, PSA 53.76, QED 0.57
Compound (SMILES): Cn1nc(OC(=O)Nc2cccc(Cl)c2)cc1C(F)(F)F
InChIKey: SWCWGAAUQMVJBL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.67, ALogP 3.7, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): COc1ccccc1N1CCN(c2ccc(Cl)nn2)CC1
InChIKey: NVOUARGRHDIUQA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 304.78, ALogP 2.47, HBA 5, HBD 0, PSA 41.49, QED 0.87
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)c1
InChIKey: ZQJTYJZLKBRKPC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.01, ALogP 6.68, HBA 3, HBD 2, PSA 75.27, QED 0.32
Compound (SMILES): CCc1ccccc1N1CC(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1=O
InChIKey: JZRFBEWBTBAHLX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476, ALogP 3.68, HBA 4, HBD 1, PSA 86.79, QED 0.69