lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CSc1ccc(C)cc1
InChIKey: LOXIHNKXZLXORT-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 335.86, ALogP 4.7, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCc1cc2c(=O)c(Oc3ccccc3)c(C)oc2cc1O
InChIKey: MJBHJEHTWKAGPC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.32, ALogP 4.16, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): Cc1nc(N(C)Cc2ccccc2)c2nnn(Cc3ccccc3)c2n1
InChIKey: ZMXFYSDOHWBESK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 3.21, HBA 6, HBD 0, PSA 59.73, QED 0.56
Compound (SMILES): COC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1
InChIKey: VGWPEGYTTRUCFX-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 379.44, ALogP 3.7, HBA 6, HBD 1, PSA 71.53, QED 0.68
Compound (SMILES): CC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: RAOWSLXITKUKFR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.54, ALogP 3.61, HBA 6, HBD 0, PSA 50.08, QED 0.64
Compound (SMILES): C=CCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: UFDCGKWYGHTSOK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.31, ALogP 5.7, HBA 3, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): N=C(NOC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccnc1
InChIKey: IQUAJUZDTAYLIC-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 368.4, ALogP 3.98, HBA 5, HBD 2, PSA 87.96, QED 0.32
Compound (SMILES): C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cnccn1
InChIKey: UUQGZMOOJAOABB-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 366.45, ALogP 2.96, HBA 7, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): Nc1nnc(SCC(=O)c2ccccc2)s1
InChIKey: HIYMQRSHGHCZSG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.34, ALogP 2.1, HBA 6, HBD 1, PSA 68.87, QED 0.67
Compound (SMILES): O=c1c2cc(Cl)ccc2[nH]c(=S)n1Cc1ccccn1
InChIKey: JBSNLSIKKOSOTN-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 303.77, ALogP 3.16, HBA 4, HBD 1, PSA 50.68, QED 0.74
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)C2c2cccc(Cl)c2)N=C(N)c2ccccc21
InChIKey: HLGMZJDUYJGODL-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 428.92, ALogP 5.04, HBA 5, HBD 1, PSA 82.48, QED 0.69
Compound (SMILES): Cc1c(N=N/C(C#N)=C(\O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: VEZYLHFKSMEEDS-XKULFLOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.39, ALogP 4.02, HBA 7, HBD 1, PSA 95.67, QED 0.43
Compound (SMILES): CCCCn1c(=O)nc2n(-c3ccc(Cl)cc3)c3ccccc3cc-2c1=O
InChIKey: NECRYMIQCSTGMC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.85, ALogP 4.11, HBA 5, HBD 0, PSA 56.89, QED 0.5
Compound (SMILES): O=C(CCC1COc2ccccc2O1)NCC1COc2ccccc2O1
InChIKey: PNFVIPPDXIFZQI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1770 nM (pChEMBL 5.751999855041504)
Descriptors: MW 355.39, ALogP 2.56, HBA 5, HBD 1, PSA 66.02, QED 0.89
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIKey: FDFFBQQNCMBIKH-BUHFOSPRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.45, ALogP 2.57, HBA 5, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2C2COC(=O)C2=N)cc(OC)c1OC
InChIKey: AHHNPNQCYBWTGL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  8251 nM (pChEMBL 5.083000183105469)
Descriptors: MW 384.39, ALogP 2.62, HBA 7, HBD 2, PSA 106.94, QED 0.74
Compound (SMILES): CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2cccc(F)c2)cs1
InChIKey: WUIKWLBFQMFOOC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 353.42, ALogP 4.19, HBA 4, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): COC(=O)C[n+]1cccc2ccccc21.[Cl-]
InChIKey: CTEWGNRHPGXBFR-UHFFFAOYSA-M
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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 202.23, ALogP 1.3, HBA 2, HBD 0, PSA 30.18, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccccc1)c1ccc(O)cc1
InChIKey: VXSKXUTVJQJQAQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.38, ALogP 3.29, HBA 4, HBD 1, PSA 77.92, QED 0.71
Compound (SMILES): COC(=O)C(O)(CC(=O)Nc1ccc(C)c(F)c1)C(F)(F)F
InChIKey: VDLMZSRWMZLEBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.24, ALogP 1.93, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2c3c(nc4ccccc24)CCCC3)c(OC)c1
InChIKey: DRIQFJRYNBHOPR-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 408.52, ALogP 4.86, HBA 5, HBD 1, PSA 60.45, QED 0.59
Compound (SMILES): O=C(C1CC1)N1CCN=C1SCc1cccc(C(F)(F)F)c1
InChIKey: LMDWNBDZHXZKDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.36, ALogP 3.55, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): CCc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12
InChIKey: JSUHTSLZPODQEH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.27, ALogP 3.17, HBA 5, HBD 0, PSA 69.65, QED 0.42
Compound (SMILES): Cc1cccc(Nc2nnc(SCC(=O)c3ccc(Br)s3)s2)c1C
InChIKey: SXVGLKQYRROOQE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.41, ALogP 5.7, HBA 7, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc2c(c1)N1CCCC1CN2
InChIKey: OMYRTCMROMLKSB-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 242.24, ALogP 3.1, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIKey: OZGSLSBBAKQNJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.43, ALogP 3.45, HBA 7, HBD 2, PSA 81.43, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3s2)cc1
InChIKey: NKTDWUALJNNLPV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 361.45, ALogP 3.36, HBA 5, HBD 2, PSA 88.16, QED 0.75
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)OCc2ccccc2F)c1C
InChIKey: AOHPZXYMKDSMLT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.33, ALogP 3.3, HBA 4, HBD 1, PSA 68.39, QED 0.86
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: NQYFFUKRJBUNHA-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 480.56, ALogP 4.21, HBA 7, HBD 2, PSA 101.57, QED 0.37
Compound (SMILES): O=C(C(Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12)N1CCc2ccccc21
InChIKey: RBVGAZIZISJYPX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 457.56, ALogP 3.71, HBA 4, HBD 1, PSA 79.37, QED 0.48
Compound (SMILES): CC(NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1
InChIKey: PBXMKEHOJKYEJQ-FMIVXFBMSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.81, ALogP 3.77, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCN(S(C)(=O)=O)CC3)ccc21.O=C(O)C(=O)O
InChIKey: GBAJCBRGOIDLGI-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 371.51, ALogP 2.89, HBA 4, HBD 0, PSA 45.55, QED 0.71
Compound (SMILES): c1ccc(OCc2nc(-c3cccs3)no2)cc1
InChIKey: PVPABDHZXOHEGH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.3, ALogP 3.38, HBA 5, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)c2cnccn2)cc1
InChIKey: QLRHMFFHGZFFID-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 243.27, ALogP 2.13, HBA 4, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): Brc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccncc2)cc1
InChIKey: YEXICRGWCBCMNY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.32, ALogP 5, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1ccc(C)cc1NC(=O)COC(=O)c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1
InChIKey: FIBHLHMSICEOAM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 504.37, ALogP 5.69, HBA 6, HBD 1, PSA 83.09, QED 0.38
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(Br)c(C)nn2C)cc1
InChIKey: SRWWECBCRCDCRW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.36, ALogP 3.57, HBA 6, HBD 2, PSA 85.25, QED 0.4
Compound (SMILES): Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1noc2c1CCCCC2
InChIKey: SDNNNNQMCGTKSH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.34, ALogP 5.36, HBA 5, HBD 1, PSA 72.95, QED 0.56
Compound (SMILES): CC(C)C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: QQYNMCOXHGNMSM-RAXLEYEMSA-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 285.3, ALogP 2.55, HBA 5, HBD 2, PSA 99, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(NC(=O)COc3ccccc3)cc2Cl)CC1
InChIKey: SBSKJQAIRJNTGA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.86, ALogP 3.11, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C(CSc1nccn1-c1ccccc1)N1CCc2ccccc21
InChIKey: GBWFXWGADJDCLM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.43, ALogP 3.55, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CN(C)C(/C=C/Nc1cccc([N+](=O)[O-])c1)=C(C#N)C#N
InChIKey: OBVFPPSPLXBYJB-VOTSOKGWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.29, ALogP 2.38, HBA 6, HBD 1, PSA 105.99, QED 0.38
Compound (SMILES): COc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC
InChIKey: VZNSPWYRQDREDG-VOTSOKGWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.51, ALogP 2.61, HBA 8, HBD 1, PSA 101.68, QED 0.56
Compound (SMILES): N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccsc1
InChIKey: PQFCHSPTBSKRFY-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 304.37, ALogP 4.12, HBA 4, HBD 1, PSA 59.04, QED 0.74
Compound (SMILES): COCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: PTNANGOACPRZMY-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.55, ALogP 3.77, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): Cc1c(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: LMYFLDVHXZRLDE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.44, ALogP 1.23, HBA 6, HBD 1, PSA 93.41, QED 0.61
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)CCCC2
InChIKey: NGGKYNMLXLWSAB-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 337.46, ALogP 5.12, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Cc1ccc(NC(S)=NCCN2CCOCC2)cc1
InChIKey: DCDJBGSHDAIGTE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 279.41, ALogP 2.02, HBA 3, HBD 2, PSA 36.86, QED 0.5
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Cn3c(=O)[nH]c4cc(OC)c(OC)cc4c3=O)cc2)CC1
InChIKey: NKPRTEJKQPHEST-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.51, ALogP 1.53, HBA 7, HBD 1, PSA 96.87, QED 0.61
Compound (SMILES): CCOC(=O)C(=O)NNc1cccc(C)c1C
InChIKey: SHOIVQYGKLETDG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 236.27, ALogP 1.31, HBA 4, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): Cc1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: FGOWFHHPAXCALY-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 284.31, ALogP 3.59, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): CCOc1ccc(Cl)cc1CNCCCSc1nc(C)cc(C)n1.Cl
InChIKey: GPFTZSUWLDGCTD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.93, ALogP 4.42, HBA 5, HBD 1, PSA 47.04, QED 0.4
Compound (SMILES): CCCCOc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCCC)cc1
InChIKey: CYEMKRLPVRPCLD-PGMHBOJBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.47, ALogP 4.5, HBA 6, HBD 1, PSA 107.77, QED 0.19
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C2CC(=O)N(c3ccccc3Cl)C2)no1
InChIKey: JFPJNJGTKZECMM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.78, ALogP 2.17, HBA 6, HBD 1, PSA 101.74, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN(C(=O)Cn2c(-c4ccccc4)noc2=O)C3CCC1
InChIKey: LSQQUPRKNYRRBN-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 428.49, ALogP 3.69, HBA 6, HBD 0, PSA 73.27, QED 0.5
Compound (SMILES): O=C1C(=O)c2ccc(-c3ccccc3)cc2-c2ccccc21
InChIKey: FYCOSPPERUDHQX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.31, ALogP 4.4, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCCC2)c1
InChIKey: RTCVWMSLVKNUJN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.45, ALogP 2.34, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): Cc1ccccc1S(=O)(=O)NNC(=O)C(=O)NNc1ccccn1
InChIKey: CLQFBMFANQZQAW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.37, ALogP -0.16, HBA 6, HBD 4, PSA 129.29, QED 0.44
Compound (SMILES): Clc1ccccc1-c1nnn(Cc2ccc(-c3nn[nH]n3)cc2)n1
InChIKey: HJVQLJPODTUYIA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.76, ALogP 2.22, HBA 7, HBD 1, PSA 98.06, QED 0.61
Compound (SMILES): Cn1c(-c2cc3ccccc3oc2=O)nc2ccccc21
InChIKey: OLZSJZITCPMVIL-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 276.3, ALogP 3.35, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): O=C(OCC(=O)N1CCCC1)c1ccccc1O
InChIKey: UNSYQJSBWSYIKI-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 249.27, ALogP 1.17, HBA 4, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): CC1CCCC(NC(=O)NC(=O)CCl)C1C
InChIKey: HMBFDDSLYMRBIX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 246.74, ALogP 1.88, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): COc1cccc(CNc2ccc(C)c(Cl)c2)c1
InChIKey: RYXAASMZRYVQEO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 261.75, ALogP 4.27, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)c2)c(C)c1[N+](=O)[O-]
InChIKey: FUEXAJQWFBICEH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 502.43, ALogP 4.51, HBA 7, HBD 1, PSA 107.88, QED 0.17
Compound (SMILES): COc1ccc(Nc2cc(C)nc3ccccc23)cc1.Cl
InChIKey: SUTVURVOSLJDGJ-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.33, ALogP 4.3, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CSc1nnc(Cc2sc(-c3ccccc3)nc2-c2ccccc2)o1
InChIKey: OEMQLTMHMGLEAJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.81, QED 0.46
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCCc2ccccc21
InChIKey: SAUNPZCNPGMKFS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.27, ALogP 5.55, HBA 3, HBD 0, PSA 46.34, QED 0.58
Compound (SMILES): O=c1cc(CCl)nc2scc(-c3ccccc3)n12
InChIKey: HWABSWUKDMJGDF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 276.75, ALogP 3.16, HBA 4, HBD 0, PSA 34.37, QED 0.67
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1cccc(Cl)c1)c1ccco1
InChIKey: TURNBONUJURNIW-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 381.77, ALogP 3.51, HBA 6, HBD 1, PSA 96.53, QED 0.69
Compound (SMILES): CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIKey: JHPMBWLTCFAJSC-GXDHUFHOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.45, ALogP 3.26, HBA 7, HBD 0, PSA 80.06, QED 0.57
Compound (SMILES): CC1CC(C)CN(C(=O)CSc2ccsc2[N+](=O)[O-])C1
InChIKey: UNFJZDYOIICURJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.43, ALogP 3.25, HBA 5, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(O)nc3ccccc23)c1
InChIKey: CDRNXJWUVXRPEC-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 484.58, ALogP 3.06, HBA 7, HBD 2, PSA 112.07, QED 0.53
Compound (SMILES): COc1ccc(CCn2c(C)cc(C(=O)CCl)c2C)cc1OC
InChIKey: GTRXJYISJOBLEB-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 335.83, ALogP 3.79, HBA 4, HBD 0, PSA 40.46, QED 0.57
Compound (SMILES): CC1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1
InChIKey: XWQQUNGQFBDCHJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 284.34, ALogP 2.02, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCCCC3C)cc2)c1
InChIKey: BIJQDVYXAXORJS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.44, ALogP 4.26, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): C=CCN1C(=O)/C(=C/NNC(=O)CCCC)C(=O)NC1=S
InChIKey: FRGRYWFGHHBBIH-CMDGGOBGSA-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.38, ALogP 0.11, HBA 5, HBD 3, PSA 90.54, QED 0.2
Compound (SMILES): COc1ccc(-n2c(CN3CCC(C(N)=O)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1
InChIKey: MEAGECLFEKOHJK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.48, ALogP 2.01, HBA 9, HBD 1, PSA 142.82, QED 0.41
Compound (SMILES): Fc1cc(Br)ccc1N=C(S)Nc1ccccc1
InChIKey: VDTDFVAFDHZFAK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.21, ALogP 4.62, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N2CCN(c3ccccn3)CC2)ccc1C
InChIKey: HPIIGWKOWDACGG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.62, ALogP 2.57, HBA 6, HBD 1, PSA 85.85, QED 0.65
Compound (SMILES): Cn1nnnc1SCc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: MIKIAXCDUOKMNF-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 332.41, ALogP 2.21, HBA 8, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): Cc1ccnc(NC2CCCCC2)c1
InChIKey: VSKPIXLUZMPZKL-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 190.29, ALogP 3.13, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1N=C(S)Nc1ccccc1
InChIKey: LZRWHNDTDUWOTN-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  1218 nM (pChEMBL 5.914000034332275)
Descriptors: MW 405.55, ALogP 3.9, HBA 4, HBD 2, PSA 71, QED 0.45
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ncc(Br)cc1Br
InChIKey: HBXKLJKRPYFDQC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.16, ALogP 4.12, HBA 5, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: JNOFINJVJKWEQR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 512.63, ALogP 5.53, HBA 5, HBD 1, PSA 67.87, QED 0.34
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(S)=Nc2cccc(C)c2C)c1
InChIKey: MRMAQTSHZVYQJX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.59, ALogP 4.37, HBA 4, HBD 2, PSA 71, QED 0.4
Compound (SMILES): CCCCc1nc2cc(C(=O)N3CCCCC3C(=O)OC)ccc2o1
InChIKey: CHKZXBCTMUUIKP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.41, ALogP 3.34, HBA 5, HBD 0, PSA 72.64, QED 0.78
Compound (SMILES): [Cl-].c1ccc(-c2c[nH]c3[n+]2CCCCC3)cc1
InChIKey: LBNQZHGYUXURHO-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 213.3, ALogP 2.7, HBA 0, HBD 1, PSA 19.67, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)COc1c3ccc(C(=O)NCC4CC4)cc3nn1-2
InChIKey: ZRDQDIARTXETDI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.39, ALogP 3.37, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): OCCNc1ncnc2c1nnn2Cc1ccccc1
InChIKey: VBQBRXDKLWZEPA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.3, ALogP 0.67, HBA 7, HBD 2, PSA 88.75, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)o1
InChIKey: HQUNLQKPFPVEDE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.48, ALogP 2.37, HBA 5, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: ZDCHWDWLTYQDQB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.53, ALogP 1.99, HBA 8, HBD 1, PSA 128.31, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCCCN3CCOCC3)c(C)c2c1
InChIKey: RQPOHGVXROPSQS-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 437.56, ALogP 2.22, HBA 6, HBD 1, PSA 92.09, QED 0.61