lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)Oc1ccc(NC(=O)CCl)cc1C(=O)N2
InChIKey: MCYVKFXWVMREIA-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 316.74, ALogP 3.53, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1
InChIKey: SJZIALMALWIWDA-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 441.51, ALogP 3.39, HBA 8, HBD 3, PSA 118.37, QED 0.44
Compound (SMILES): CCOc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1OC
InChIKey: MWNLUHNKCBMKKU-DTQAZKPQSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 389.45, ALogP 5.22, HBA 4, HBD 1, PSA 68.65, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1F)c1cc2nc(C(F)F)cc(C(F)F)n2n1
InChIKey: YVSROKUJOWWLRT-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 356.25, ALogP 4, HBA 4, HBD 1, PSA 59.29, QED 0.72
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4cccc(Cl)c4)o3)ccc21
InChIKey: UMWMOLCPEVQKEE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.96, ALogP 6.25, HBA 6, HBD 1, PSA 72.95, QED 0.3
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChIKey: ASOFYVRQEGJUDN-AWNIVKPZSA-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 339.46, ALogP 4.9, HBA 3, HBD 1, PSA 46.17, QED 0.46
Compound (SMILES): O=C(COc1ncnc2c(Cl)cc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: IZZZNPAJVRJQBV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.36, ALogP 2.85, HBA 6, HBD 0, PSA 92.7, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: LFMPKDUDFHIAFQ-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 317.35, ALogP 4.04, HBA 6, HBD 1, PSA 76.73, QED 0.61
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)NCc2ccccc2)c1
InChIKey: MYCPHTCFUZWSNC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.45, ALogP 3.4, HBA 4, HBD 3, PSA 104.37, QED 0.41
Compound (SMILES): C=CCn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21
InChIKey: CHGHXRIOONFVRZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.3, ALogP 1.58, HBA 4, HBD 2, PSA 80.2, QED 0.51
Compound (SMILES): O=C(NNc1ccccn1)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: DBUQWANJMOJQOT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.79, ALogP 0.19, HBA 6, HBD 4, PSA 129.29, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Cn2nnc3ccccc32)cc1
InChIKey: ZMDHDDQTCHDYQS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 251.29, ALogP 2.62, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): Cc1ccc(-n2nnnc2SCc2nnc(-c3ccccc3Br)o2)c(C)c1
InChIKey: PIVYOJPJHZIUOH-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 443.33, ALogP 4.38, HBA 8, HBD 0, PSA 82.52, QED 0.42
Compound (SMILES): Brc1cc2c(cc1COc1ccc(-c3nn[nH]n3)cc1)OCO2
InChIKey: GXMNZRHVGRULQD-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 375.18, ALogP 2.94, HBA 6, HBD 1, PSA 82.15, QED 0.76
Compound (SMILES): NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: ULSADIONMGGCAN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 570.42, ALogP 4.17, HBA 6, HBD 2, PSA 121.81, QED 0.31
Compound (SMILES): COc1ccc2oc(C(=O)NCCC(C)C)c(C)c2c1
InChIKey: FYTJXQIQFWPZMS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.35, ALogP 3.53, HBA 3, HBD 1, PSA 51.47, QED 0.91
Compound (SMILES): CCCNC(=O)OCCC12CC3CC(CC(C3)C1)C2
InChIKey: PKBZOZJLSKKRQZ-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 265.4, ALogP 3.73, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(Br)o1
InChIKey: QKUOKWHBAIKFPJ-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 342.19, ALogP 4.55, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): COc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccccc2)ccc1O
InChIKey: QPOSHVSRJBAGDY-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 397.43, ALogP 4.54, HBA 4, HBD 2, PSA 78.45, QED 0.53
Compound (SMILES): CCC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: BWAFLODPHBKWPC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.32, ALogP 4.84, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cc(C)cc(OCC(=O)NNC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIKey: GMBSCECUYSPYGH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.39, ALogP 1.13, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): O=c1c(CO)cc(CO)cc(CO)c1O
InChIKey: QMVFVYSXZNMEBK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 212.2, ALogP -0.77, HBA 5, HBD 4, PSA 97.99, QED 0.53
Compound (SMILES): Nc1ccccc1SCc1cn2ccccc2n1
InChIKey: LBAYFKVBSOPXGC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.35, ALogP 3.21, HBA 4, HBD 1, PSA 43.32, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(c2ccc3ccccc3n2)CC1
InChIKey: JCTSLWVNRLJSRO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 319.41, ALogP 3.57, HBA 4, HBD 0, PSA 28.6, QED 0.74
Compound (SMILES): Cn1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: VWBBCQGGNWUHDR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.24, ALogP 1.97, HBA 5, HBD 2, PSA 102.09, QED 0.65
Compound (SMILES): CCCCCCNC(=O)c1cccc(-c2ccc(C)c3ccccc23)n1
InChIKey: UEHZIHWSMRNNNF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.47, ALogP 5.52, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CCC(=O)O)s1
InChIKey: NBNGRSKDTGQTBE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.42, ALogP 3.35, HBA 5, HBD 2, PSA 92.7, QED 0.7
Compound (SMILES): Cc1nn(CCCC(=O)NCCc2ccccc2)c(=O)c2nccn12
InChIKey: MYHDHXITDDIQHC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.4, ALogP 1.34, HBA 6, HBD 1, PSA 81.29, QED 0.7
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1OC
InChIKey: JWBNVIYXZJOVGR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.43, ALogP 2.86, HBA 6, HBD 1, PSA 87, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(NCc2nc3ccccc3n2C)cc1
InChIKey: NOSGJRCODXUOAO-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 309.37, ALogP 3.36, HBA 5, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N(CCN(C)C)C(C)c1ccco1
InChIKey: LOZNUSRYBQAASV-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 365.93, ALogP 4.78, HBA 3, HBD 1, PSA 31.98, QED 0.45
Compound (SMILES): CCN1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)CC1
InChIKey: ILKVNOVNKHJFNM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.56, ALogP 2.51, HBA 6, HBD 1, PSA 57.58, QED 0.63
Compound (SMILES): COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1/C=C/c1ccccc1OC
InChIKey: WRUAIRBPKXSESV-MDZDMXLPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.45, ALogP 2.86, HBA 6, HBD 0, PSA 68.2, QED 0.76
Compound (SMILES): Cc1ccc2[nH]c(C)c(CC(=O)O)c2c1
InChIKey: TYNHPLJFWKDNTJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 203.24, ALogP 2.41, HBA 1, HBD 2, PSA 53.09, QED 0.79
Compound (SMILES): O=C(O)CSc1ccccc1C(=O)O
InChIKey: GMBZSYUPMWCDGK-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 212.23, ALogP 1.56, HBA 3, HBD 2, PSA 74.6, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WMRHHRDZYIPISU-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  1234 nM (pChEMBL 5.908999919891357)
Descriptors: MW 503.6, ALogP 4.67, HBA 4, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): Cc1cc(F)ccc1NS(=O)(=O)c1c(C)nc2scc(C)n2c1=O
InChIKey: OSLAASARFCJSRW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.43, ALogP 2.62, HBA 6, HBD 1, PSA 80.54, QED 0.77
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NCCc1ccccc1
InChIKey: MLRXVAXGQIMHCA-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 448.5, ALogP 0.93, HBA 7, HBD 2, PSA 122.24, QED 0.58
Compound (SMILES): CC(=O)n1cc(C2C(=O)CC(C)(C)CC2=O)c2ccccc21
InChIKey: KOHOMCTVUXTSTM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.35, ALogP 3.34, HBA 4, HBD 0, PSA 56.14, QED 0.76
Compound (SMILES): Cc1nnc(N2CCOCC2)c2nn(-c3ccccc3)c(C)c12
InChIKey: DTOKHTZUKCZDIQ-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 309.37, ALogP 2.27, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(CC)s1
InChIKey: JWYTUAYKDLDJNJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.49, ALogP 3.8, HBA 6, HBD 1, PSA 78.62, QED 0.81
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)C2(NC(=O)c1cccnc1)C(F)(F)F
InChIKey: SAIOUMPYWODIDA-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 475.44, ALogP 3.94, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): COc1ccc(OCCNS(=O)(=O)c2ccccc2)cc1
InChIKey: PFAWVXWACRPNMZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.37, ALogP 2.05, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3s2)s1
InChIKey: IVAQBRLWAHPZPQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 1 (STAT1): luminescence-based cell-based dose response assay for STAT1 activators. (Class of assay: confirmatory) [Related pubchem assays: 1404 (Dose response counterscreen (STAT3 activators in triplicate)), 1262 (Confirmation screen (STAT1 activators in triplicate)), 1804 (Summary (STAT1 activators)), 1397 (Dose response (STAT1 activators in triplicate)), 932 (Primary screen (STAT1 activators in singlicate)), 1316 (Counterscreen (STAT3 activators in triplicate)), 1306 (Counterscreen (NF-kappaB activators in triplicate))]
Measurement: EC50 > 76.39 nM (pChEMBL 7.117000102996826)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NCc2ccccc2C)CC1
InChIKey: LESPNVNABOKZRY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.62, ALogP 4.11, HBA 4, HBD 1, PSA 78.84, QED 0.74
Compound (SMILES): N#CCNC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIKey: QJXCRJUNINNCNL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 247.23, ALogP 0.57, HBA 4, HBD 1, PSA 73.2, QED 0.63
Compound (SMILES): O=C(C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: HBSAZNKTKANYSL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 526.52, ALogP 3.94, HBA 5, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: VVNIDALQAIUGOU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.36, ALogP 3.86, HBA 3, HBD 2, PSA 79.53, QED 0.72
Compound (SMILES): O=C1N2CCSC2=NC1(Nc1nccs1)C(F)(F)F
InChIKey: HQVDQPUQHSZDGV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.31, ALogP 1.76, HBA 6, HBD 1, PSA 57.59, QED 0.9
Compound (SMILES): COc1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)cc1Br
InChIKey: OKEVLHGJVPDWFD-LCYFTJDESA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.26, ALogP 3.81, HBA 3, HBD 1, PSA 62.12, QED 0.65
Compound (SMILES): CCOC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1
InChIKey: MMFXKZXNFAVXTF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.38, ALogP 3.28, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CCN(CC)C(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIKey: WDSAHGWGIUIUCD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.43, ALogP 2.48, HBA 6, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1
InChIKey: OOMQUQWBHNTGTQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.38, ALogP 2.43, HBA 6, HBD 0, PSA 93.22, QED 0.6
Compound (SMILES): CCn1c(S)nnc1-c1cccn(Cc2ccc(Cl)cc2Cl)c1=O
InChIKey: NUVZPJGYCAGLNY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.29, ALogP 3.77, HBA 6, HBD 1, PSA 52.71, QED 0.7
Compound (SMILES): Cl.OC(COc1cccc2ccccc12)CN1CCN(c2ccccn2)CC1
InChIKey: OOEBBDCPPBRULK-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 363.46, ALogP 2.8, HBA 5, HBD 1, PSA 48.83, QED 0.73
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)cn1C
InChIKey: GLWDKDAHVKKHQV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.55, ALogP 3.71, HBA 4, HBD 1, PSA 71.41, QED 0.83
Compound (SMILES): C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(C)=O)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIKey: QIHJJJYRTLJHIY-UXSWERMXSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.48, ALogP 1.1, HBA 9, HBD 0, PSA 114.81, QED 0.36
Compound (SMILES): CC(C)CC(=O)NC(N=C(S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl
InChIKey: ACCZQFYCWSMYTA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.88, ALogP 5.05, HBA 4, HBD 3, PSA 77.28, QED 0.25
Compound (SMILES): CN(C)Cc1cc(C(F)(F)F)ccc1C(O)(c1ccccc1)c1ccccc1
InChIKey: ZIJYGZOMZWSARO-UHFFFAOYSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.43, ALogP 5.05, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): COc1ccc(Cc2nnc(N)s2)cc1
InChIKey: GYXJNPCMLREPTE-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 221.28, ALogP 1.72, HBA 5, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: GUOLXLXERAQASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.37, ALogP 3.84, HBA 4, HBD 1, PSA 72.47, QED 0.56
Compound (SMILES): Clc1ccccc1-c1nc(-n2ccnc2)c2ccccc2n1
InChIKey: OVELIFYVTQLMNW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.76, ALogP 4.14, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)[C@@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)cc1
InChIKey: PDZYFGNOSMRVJC-BEFAXECRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.61, ALogP 1.14, HBA 6, HBD 3, PSA 113.76, QED 0.49
Compound (SMILES): NC(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1)N2
InChIKey: YTPXIUGCHGEXFX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.31, ALogP 0.59, HBA 3, HBD 3, PSA 90.7, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)cc1
InChIKey: BRMKZWHNHVPWTK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 4.71, HBA 6, HBD 0, PSA 57.88, QED 0.49
Compound (SMILES): Cc1cc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(C)c1
InChIKey: OYWKAZTYRNKZSD-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) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  2700.5 nM (pChEMBL 5.568999767303467)
Descriptors: MW 395.48, ALogP 4.06, HBA 4, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): COc1cccc(-c2csc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)c1
InChIKey: HDCPQQCZIGJHRM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.53, ALogP 3.47, HBA 6, HBD 0, PSA 62.74, QED 0.62
Compound (SMILES): O=C(COc1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1
InChIKey: NAXUWCJFNWEVJJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.7, ALogP 2.48, HBA 5, HBD 1, PSA 69.68, QED 0.94
Compound (SMILES): CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(F)cc3)c12
InChIKey: NQMAAEGVAYTWRH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.33, ALogP 3.57, HBA 4, HBD 1, PSA 53.68, QED 0.75
Compound (SMILES): CN(C)c1ccnc2sc(C(N)=O)c(N)c12
InChIKey: APQCIRNWAACMSD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.3, ALogP 1.04, HBA 5, HBD 2, PSA 85.24, QED 0.82
Compound (SMILES): Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(N)n1
InChIKey: OLEYDHPWPMZKIR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.2, ALogP 4.19, HBA 4, HBD 1, PSA 61.03, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C2\N=C(C(C)(C)C)OC2=O)cc1
InChIKey: OOWGHLABTUODED-RAXLEYEMSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 22261 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.35, ALogP 3.09, HBA 4, HBD 0, PSA 41.9, QED 0.61
Compound (SMILES): C=CCNC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1
InChIKey: CRNXZCYZHZHWBZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 386.48, ALogP 1.99, HBA 5, HBD 2, PSA 87.2, QED 0.56
Compound (SMILES): NC(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: MFAVEMJVYSWCBQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.32, ALogP 2.03, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4cccs4)c23)CC1
InChIKey: VHPDLDRANBFGMF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.5, ALogP 3.98, HBA 7, HBD 0, PSA 62.47, QED 0.52
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O)c1
InChIKey: JJRWSQCBQCQCGB-CVEARBPZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.18, ALogP 3.14, HBA 4, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc(N(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIKey: MCDUCNHLDFBGMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.35, ALogP 2.11, HBA 6, HBD 1, PSA 93.3, QED 0.67
Compound (SMILES): CC(=O)c1ccc(NC(=O)Cn2ncc3c(C)n(Cc4ccc(F)cc4)c(C)c3c2=O)cc1
InChIKey: SMCGKLDZFCKUNX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.48, ALogP 3.84, HBA 6, HBD 1, PSA 85.99, QED 0.46
Compound (SMILES): COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc3ccccc3c2)c1
InChIKey: XZIMOQJQUOKYRM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.41, ALogP 3.44, HBA 5, HBD 1, PSA 81.7, QED 0.7
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccco3)C(=O)CN3CCCC(C)C3)cc2c1
InChIKey: ULQHGMQIVOGCGA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.51, ALogP 4.1, HBA 5, HBD 1, PSA 69.81, QED 0.67
Compound (SMILES): COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nn[nH]n1
InChIKey: LAXFLQUNRXTZBP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.37, ALogP -0.22, HBA 8, HBD 2, PSA 147.24, QED 0.49
Compound (SMILES): COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)o1
InChIKey: XXYHLJSVIIBATQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 3.55, HBA 8, HBD 0, PSA 74.33, QED 0.37
Compound (SMILES): COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)Cc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1
InChIKey: KARNTMVSDMMHPE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 555.43, ALogP 4.3, HBA 6, HBD 3, PSA 136.59, QED 0.23
Compound (SMILES): CCN1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1
InChIKey: YJOLJAAUJCLMME-AATRIKPKSA-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 309.46, ALogP 1.8, HBA 4, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): O=C(OCc1ccccc1)Oc1cncc(C(=O)O)c1
InChIKey: DGHBFDXEJIWWNA-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 273.24, ALogP 2.5, HBA 5, HBD 1, PSA 85.72, QED 0.86
Compound (SMILES): COc1ccc(C2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc1
InChIKey: DPYGHKPCIFPVEZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.39, ALogP 4.43, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): c1cc(CNc2ccc3c(c2)OCO3)ccn1
InChIKey: DTUPPQJARLKFDB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.25, ALogP 2.42, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): Cc1cccc(Cn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: KKSOHENWFLATRN-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 444.54, ALogP 2.12, HBA 8, HBD 0, PSA 68.3, QED 0.48
Compound (SMILES): CCn1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3
InChIKey: RYMPDWNZCQXSCM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 261.35, ALogP 2.35, HBA 4, HBD 1, PSA 50.68, QED 0.8
Compound (SMILES): c1ccc2c(c1)ncn2CCOCCOCCn1cnc2ccccc21
InChIKey: LUVGTEKPBVDUNT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.42, ALogP 3.12, HBA 6, HBD 0, PSA 54.1, QED 0.44
Compound (SMILES): CCc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1
InChIKey: OYTPEXVATMJROZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  45060 nM (pChEMBL 4.3460001945495605)
Descriptors: MW 320.78, ALogP 1.9, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CCc1ccccc1NC(=O)CCN1C(=O)C2C3CCC(C3)C2C1=O
InChIKey: XFGNOXOFRCMCQW-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.42, ALogP 2.61, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1nn(CC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)c1[N+](=O)[O-]
InChIKey: LRLKBHPXGBKTLZ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 353.36, ALogP 0.69, HBA 7, HBD 2, PSA 150.22, QED 0.6
Compound (SMILES): COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(S)=Nc3cc(C)ccc3C)oc12
InChIKey: RLFBQFQVLPPXHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.66, ALogP 5.76, HBA 5, HBD 1, PSA 50.44, QED 0.25
Compound (SMILES): CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChIKey: MQIUGAXCHLFZKX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.56, ALogP 6.72, HBA 4, HBD 0, PSA 52.6, QED 0.23