lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(CN1CCN(Cc2ccccc2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: DDJRRLCZCHXFJP-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: Binding affinity to recombinant Plasmodium falciparum Hsp90 expressed in Escherichia coli BL21(DE3) pLysS by microscale thermophoresis assay
Measurement: Kd = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.43, ALogP 5.28, HBA 4, HBD 1, PSA 31.64, QED 0.42
Compound (SMILES): Cc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: SRBBCQOOXRLZOZ-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 346.43, ALogP 4.18, HBA 4, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCCCNC1=CC(=O)C(=O)c2ccccc21
InChIKey: PXWKRUWSKHYBTG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 574.5 nM (pChEMBL 6.239999771118164)
Descriptors: MW 229.28, ALogP 2.18, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): COc1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)cc1
InChIKey: ATPDMPCVLZGMAQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.4, ALogP 3.18, HBA 5, HBD 1, PSA 47.02, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(=O)c1ccccc1O
InChIKey: CMRFPXCXBDQMNQ-JXMROGBWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.18, ALogP 3.12, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3ccccc3n2)n1
InChIKey: ZVZGGKFIVNSTFP-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 263.3, ALogP 3.19, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3cccc(OC)c3)oc2C)CC1
InChIKey: MHCORVMWXBXDMN-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 447.56, ALogP 3.63, HBA 7, HBD 1, PSA 93.9, QED 0.66
Compound (SMILES): Cc1ccccc1NC(c1cccc(Cl)c1)c1nnnn1C1CCCCC1
InChIKey: DSNFAXNUEVIQDQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.91, ALogP 5.34, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): COc1ccccc1N(CC(=O)N1CCCCC1)S(=O)(=O)c1ccccc1
InChIKey: CVHPMRZQLBSYHP-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 388.49, ALogP 2.9, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4.Cl
InChIKey: SFPGJACKHKXGBH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
Compound (SMILES): COc1cccc(OC)c1C(=O)Nn1c(-c2cccc(C)c2)nc2ccccc2c1=O
InChIKey: MJPQSKPXUVOHBM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.45, ALogP 3.77, HBA 6, HBD 1, PSA 82.45, QED 0.54
Compound (SMILES): C=CCC1C=C(Cc2ccccc2)CC(CC=C)N1.Cl
InChIKey: ATHJAPULIUWHSH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 253.39, ALogP 4.04, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): O=C(NNc1ccccc1F)C1CCC1
InChIKey: RIDCSRXDAJIOOZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 208.24, ALogP 2.07, HBA 2, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): CC(C)CCNCC(O)Cn1c2ccccc2c2ccccc21.Cl
InChIKey: QYDVLRAVLYMEEV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 310.44, ALogP 3.79, HBA 3, HBD 2, PSA 37.19, QED 0.65
Compound (SMILES): Cc1c(C)n(Cc2ccc(F)cc2)c2ccc(C(=O)NCc3ccco3)cc12
InChIKey: JZXJHPKFOHDMEK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 376.43, ALogP 4.97, HBA 3, HBD 1, PSA 47.17, QED 0.53
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1cc(Cl)ccc1O)NCC2
InChIKey: BCFBJGOOAHACFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.84, ALogP 4.08, HBA 4, HBD 2, PSA 50.72, QED 0.86
Compound (SMILES): CN(C)CCNc1c2c(nc3ccccc13)CCC2
InChIKey: PEDAJVYCBFXCPV-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 32750 nM (pChEMBL 4.489999771118164)
Descriptors: MW 255.36, ALogP 2.7, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(C)c12
InChIKey: UEYKQFKCXMRWNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.33, ALogP 4.39, HBA 4, HBD 0, PSA 60.42, QED 0.41
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc(-n2nc(C)cc2C)n1
InChIKey: QNEQAAAVYIGQLU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.4, ALogP 2.82, HBA 5, HBD 0, PSA 46.84, QED 0.85
Compound (SMILES): CC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1.[I-]
InChIKey: AMAXNNVXIBDEMV-UHFFFAOYSA-M
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 253.37, ALogP 3.23, HBA 1, HBD 0, PSA 7.12, QED 0.76
Compound (SMILES): Cc1cc(C(C)(C)C)cc(S(=O)(=O)NCCO)c1C
InChIKey: NXTZXOVTWZTXIY-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 285.41, ALogP 1.87, HBA 3, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): CC[n+]1c(C=C2C=C(C)OC(C)=C2)sc2ccccc21.[Cl-]
InChIKey: YMULGISUMVDGFM-UHFFFAOYSA-M
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 284.4, ALogP 4.43, HBA 2, HBD 0, PSA 13.11, QED 0.74
Compound (SMILES): Cc1cc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)no1
InChIKey: GFTNXPVXWMLQCP-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 351.19, ALogP 3.79, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): Cc1c2ccccc2cc(Cc2ccccc2)[n+]1C.[I-]
InChIKey: IMPCVSWELVWIJJ-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 248.35, ALogP 3.56, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(C)cc1
InChIKey: VCKHHZPDSFEYTC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.31, ALogP 1.38, HBA 9, HBD 1, PSA 121.95, QED 0.72
Compound (SMILES): C[N+]1(CC(=O)NNc2c3ccccc3nc3ccccc23)CCOCC1.[Br-]
InChIKey: GEWULNRFGSWJCU-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 351.43, ALogP 2.31, HBA 4, HBD 2, PSA 63.25, QED 0.43
Compound (SMILES): COc1cc(C(=O)ON=C(N)Cc2cccc3ccccc23)cc(OC)c1OC
InChIKey: ADZFTCMTEDATTQ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 394.43, ALogP 3.54, HBA 6, HBD 1, PSA 92.37, QED 0.29
Compound (SMILES): O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: LETUQHBGUBCUTE-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 382.87, ALogP 2.65, HBA 4, HBD 1, PSA 79.62, QED 0.86
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(Cc2ccc(OCC)cc2)c1C
InChIKey: AHTZIFIBNCSFEG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 3.8, HBA 3, HBD 1, PSA 51.32, QED 0.83
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3cccc(OC)c3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIKey: XVZPJJOTGNAWKX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 484.6, ALogP 5.96, HBA 4, HBD 1, PSA 67.87, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NCCCN3CCC(C)CC3)c([N+](=O)[O-])c2)cc1F.Cl
InChIKey: BDWMLXMSBLCKKX-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 428.51, ALogP 4.83, HBA 5, HBD 2, PSA 87.51, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1
InChIKey: MHROQXDHTNUODM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.37, ALogP 4.35, HBA 4, HBD 1, PSA 58.1, QED 0.59
Compound (SMILES): N#Cc1ccc(NC(=O)c2cc(Cl)ccc2O)cc1
InChIKey: CDHUKLSCXZSGMV-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.69, ALogP 3.17, HBA 3, HBD 2, PSA 73.12, QED 0.88
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: OXKNHBBDOIMFFQ-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95372
Assay: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify selective inhibitors of LYPLA2: fluorescence-based biochemical dose-response assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.8, ALogP 3.35, HBA 4, HBD 1, PSA 65.79, QED 0.83
Compound (SMILES): CC1C/C(=C/c2ccncc2)C(=O)/C(=C/c2ccncc2)C1
InChIKey: VUTXFBWRJVXOIR-BQWARBPISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.37, ALogP 3.94, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccccc1
InChIKey: CXQRXNWHFCHDQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 363.4, ALogP 3.67, HBA 6, HBD 2, PSA 84.23, QED 0.43
Compound (SMILES): CCCCSc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(F)c1
InChIKey: FYYPULSILLMOJA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.49, ALogP 6.12, HBA 4, HBD 0, PSA 30.71, QED 0.23
Compound (SMILES): Cc1ccccc1CSc1ccc(-c2cccs2)nn1
InChIKey: RCVACLSVPSWEJG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.44, ALogP 4.81, HBA 4, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)/C(=C\c1ccncc1)NC(=O)c1ccccc1
InChIKey: NLKOVOOVLHXJGZ-XDJHFCHBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.39, ALogP 3.49, HBA 3, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1NCC(=O)NN=C1CCCC1
InChIKey: QSOJRAJXJTUJCK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.77, ALogP 3.11, HBA 3, HBD 2, PSA 53.49, QED 0.83
Compound (SMILES): N#C/C(=C\c1ccc(Sc2ccccc2)o1)c1nc2ccccc2[nH]1
InChIKey: LKTMGZNIDGUQGK-WYMLVPIESA-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 343.41, ALogP 5.37, HBA 4, HBD 1, PSA 65.61, QED 0.51
Compound (SMILES): Fc1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIKey: XVFNSYZYLPRJRZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.38, ALogP 3.62, HBA 6, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): CCCOc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIKey: PFSHWYHTJARUPY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.43, ALogP 3.88, HBA 6, HBD 0, PSA 57.13, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)c1
InChIKey: FLVILDOCBMKHNL-UKTHLTGXSA-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 266.3, ALogP 3.44, HBA 3, HBD 1, PSA 66.03, QED 0.68
Compound (SMILES): Cc1cc2nc(NC(=N)N)nc(C)c2cc1C
InChIKey: JFQDHSRWWLJCBV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 229.29, ALogP 1.86, HBA 3, HBD 3, PSA 87.68, QED 0.51
Compound (SMILES): CSc1oc(-c2ccccc2)nc1C(N)=O
InChIKey: GDPWRAFBENRFGG-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 234.28, ALogP 2.16, HBA 4, HBD 1, PSA 69.12, QED 0.83
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1F
InChIKey: UYUHZMZNMSRUPI-LDADJPATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.43, ALogP 5.35, HBA 4, HBD 1, PSA 70.93, QED 0.44
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1
InChIKey: UNGWWNOXECZEMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.34, ALogP 3.35, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): Cc1ccccc1CNC(=O)c1oc2c(c1C)-c1[nH]ncc1CC2
InChIKey: KGOKCBRZBBEYBE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 3.32, HBA 3, HBD 2, PSA 70.92, QED 0.78
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(C)NCCN1CCNCC1
InChIKey: UDVLXVKLNWJVCX-GIJQJNRQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.53, ALogP 3.34, HBA 3, HBD 2, PSA 27.3, QED 0.61
Compound (SMILES): Cl.Oc1ccccc1Nc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: XCWBCGKRRGTTGY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.4, ALogP 4.69, HBA 5, HBD 3, PSA 70.07, QED 0.46
Compound (SMILES): O=C(N/C(=C/C=C/c1ccccc1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: RZFODZWMXIGJKS-WDECGGBJSA-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 405.45, ALogP 3.93, HBA 4, HBD 1, PSA 92.55, QED 0.34
Compound (SMILES): c1ccc(Cc2nc3c(N4CCNCC4)cccc3[nH]2)cc1
InChIKey: YTVICZASURPPDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in COS7 cells assessed as inhibition of serotonin-induced cAMP accumulation by HTRF assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 292.39, ALogP 2.56, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): CN1CCN(c2cccc3[nH]c(Cc4ccccc4)nc23)CC1
InChIKey: XNQNBYVDOBUBNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in COS7 cells assessed as inhibition of serotonin-induced cAMP accumulation by HTRF assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 306.41, ALogP 2.91, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): c1ccc2c(Cc3nc4c(N5CCNCC5)cccc4[nH]3)cccc2c1
InChIKey: QGBIJZJXSDKKSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in COS7 cells assessed as inhibition of serotonin-induced cAMP accumulation by HTRF assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.45, ALogP 3.72, HBA 3, HBD 2, PSA 43.95, QED 0.6
Compound (SMILES): O=C(c1nc2c(N3CCNCC3)cccc2[nH]1)c1cccc2ccccc12
InChIKey: YOHBTWUHPBXBAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in COS7 cells assessed as inhibition of serotonin-induced cAMP accumulation by HTRF assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.43, ALogP 3.36, HBA 4, HBD 2, PSA 61.02, QED 0.55
Compound (SMILES): CN1CCN(c2cccc3[nH]c(C(=O)c4cccc5ccccc45)nc23)CC1
InChIKey: RWYIFLFDQKYUEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in COS7 cells assessed as inhibition of serotonin-induced cAMP accumulation by HTRF assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.46, ALogP 3.7, HBA 4, HBD 1, PSA 52.23, QED 0.56
Compound (SMILES): CN1CCN(c2cccc3[nH]c(Cc4cccc5ccccc45)nc23)CC1
InChIKey: DZCOFFSCUNYLGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in COS7 cells assessed as inhibition of serotonin-induced cAMP accumulation by HTRF assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 356.47, ALogP 4.06, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): c1ccc2cc(Cc3nc4c(N5CCNCC5)cccc4[nH]3)ccc2c1
InChIKey: LUCKOIPIDNSDGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in COS7 cells assessed as inhibition of serotonin-induced cAMP accumulation by HTRF assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 342.45, ALogP 3.72, HBA 3, HBD 2, PSA 43.95, QED 0.6
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)c2cc(-c3cccs3)on2)cn1
InChIKey: GEVLBWGIVGGVHL-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 364.43, ALogP 4.21, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CN1c2ccccc2N(C)C1c1ccc2c(c1)OCO2
InChIKey: BADRXCZZUGMXDN-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 268.32, ALogP 3, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2C1=O
InChIKey: HAVBXXSEEKCGAT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.39, ALogP 2.31, HBA 5, HBD 1, PSA 77.1, QED 0.88
Compound (SMILES): C/C(Cl)=C/Cc1c(C)nc2c(ccc3ccccc32)c1O
InChIKey: LZGLSNOSGGDQJB-XFFZJAGNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.79, ALogP 5.09, HBA 2, HBD 1, PSA 33.12, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2Sc2ccc(F)cc2)cc1OC
InChIKey: CTVWIVNUGCNAIM-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 586.75, ALogP 5.63, HBA 6, HBD 1, PSA 84.94, QED 0.33
Compound (SMILES): O=C(COc1ccccc1)Nc1nccs1
InChIKey: QNBZNRVJFQWVPB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.28, ALogP 2.16, HBA 4, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): C=CCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: IDWNGYCBOHLITE-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 306.39, ALogP 1.78, HBA 4, HBD 1, PSA 61.65, QED 0.4
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4cc(C)ccc4C)ncnc32)cc1
InChIKey: KEJLFKFXGPPPCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.62, ALogP 7.4, HBA 5, HBD 0, PSA 39.94, QED 0.19
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCCCn2c(=S)[nH]c3ccsc3c2=O)CC1
InChIKey: DZCKCVPKNNUAHS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.55, ALogP 2.59, HBA 7, HBD 1, PSA 87.64, QED 0.57
Compound (SMILES): CCCc1c(C)nc2ccc(Br)cc2c1O
InChIKey: PKWCSGIFKDUSFR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 280.17, ALogP 3.96, HBA 2, HBD 1, PSA 33.12, QED 0.9
Compound (SMILES): COc1ccccc1CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O
InChIKey: GONCPXNUBXWDEU-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.38, ALogP 1.4, HBA 5, HBD 2, PSA 93.19, QED 0.7
Compound (SMILES): Oc1cccc2ccc[n+](CC(O)Cn3c4ccccc4c4ccccc43)c12.[Cl-]
InChIKey: LBTOQFFRGMMKRY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.44, ALogP 4, HBA 3, HBD 2, PSA 49.27, QED 0.47
Compound (SMILES): CSc1ccc(/C=C/C(=O)NC(=O)c2ccccc2O)cc1
InChIKey: RJNQFQUPEYSAQY-DHZHZOJOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.38, ALogP 3.08, HBA 4, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): Cc1nc(NC(=N)N)nc2ccccc12
InChIKey: ONQKSKDLYYDFLL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 201.23, ALogP 1.24, HBA 3, HBD 3, PSA 87.68, QED 0.48
Compound (SMILES): CCCn1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: BMKGPFYHMVCWLJ-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 393.49, ALogP 2.91, HBA 6, HBD 2, PSA 92.25, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2c1cc(O)c1ccccc12
InChIKey: NMBZINJRGOLNHQ-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 269.3, ALogP 3.51, HBA 3, HBD 2, PSA 62.32, QED 0.7
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc([N+](=O)[O-])o1
InChIKey: MPBUAFFRHLZTER-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3790 nM (pChEMBL 5.421000003814697)
Descriptors: MW 367.29, ALogP 4.39, HBA 6, HBD 1, PSA 111.41, QED 0.42
Compound (SMILES): Cc1ccc(Nc2cc(C)nc(NCc3ccccc3)n2)cc1
InChIKey: VFSDCNHNLSFZJR-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 304.4, ALogP 4.45, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): Cc1ccc(-c2noc(C3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)n2)o1
InChIKey: VTEZXEPLLSQBGT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.4, ALogP 3.92, HBA 6, HBD 1, PSA 108.19, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: GFDLOQVUVBBATG-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4674 nM (pChEMBL 5.329999923706055)
Descriptors: MW 356.43, ALogP 4.99, HBA 5, HBD 2, PSA 59.07, QED 0.51
Compound (SMILES): CCN1CCN(c2c(C(=O)c3ccccc3)cnc3cc(OC)c(OC)cc23)CC1
InChIKey: AQPNTDLFSJHABR-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 3.62, HBA 6, HBD 0, PSA 54.9, QED 0.58
Compound (SMILES): O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccccc3F)C12
InChIKey: ZZVXVMRMJNDKKA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.43, ALogP 5.61, HBA 3, HBD 0, PSA 29.43, QED 0.57
Compound (SMILES): CN1C=C(c2ccc3ccccc3n2)C(c2c[nH]c3ccccc23)c2ccccc21
InChIKey: NUSKKJAEDSKKNC-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 387.49, ALogP 6.34, HBA 2, HBD 1, PSA 31.92, QED 0.38
Compound (SMILES): N#Cc1c2c(c(N3CCN(c4ccccn4)CC3)n3c1nc1ccccc13)CCC2
InChIKey: NWVQUFAQDNECJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.48, ALogP 3.57, HBA 6, HBD 0, PSA 60.46, QED 0.52
Compound (SMILES): Br.CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc(C)c(C)c3)n2)cc1
InChIKey: BXKPADFLSVTXRU-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 415.58, ALogP 5.2, HBA 5, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(Nc2ccccc2)c([N+](=O)[O-])c1
InChIKey: GGNFTBUSSNQONZ-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 338.12, ALogP 4.01, HBA 5, HBD 1, PSA 98.31, QED 0.67
Compound (SMILES): CCCc1c(CC)c(=N)c2ccccc2n1C
InChIKey: JAPBALWUJAIERZ-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 228.34, ALogP 3.17, HBA 2, HBD 1, PSA 28.78, QED 0.84
Compound (SMILES): Cc1ccc(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIKey: FBIGHKWHILDJQV-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 342.81, ALogP 4.26, HBA 6, HBD 0, PSA 75.6, QED 0.66
Compound (SMILES): COc1ccccc1N1C(=N)SC(=Cc2ccc(OCc3ccccc3F)cc2)C1=O
InChIKey: ZCGSWVONWBMRJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.49, ALogP 5.47, HBA 5, HBD 1, PSA 62.62, QED 0.52
Compound (SMILES): CC[n+]1c(C=C2C=CN(C)C=C2)ccc2cc(C)ccc21.[I-]
InChIKey: XNFQDLBUBKNRGX-UHFFFAOYSA-M
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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 277.39, ALogP 3.81, HBA 1, HBD 0, PSA 7.12, QED 0.76
Compound (SMILES): O=c1nc(C=Cc2ccc(Cl)cc2)oc2ccccc12
InChIKey: KOEIWNUJWJSLHO-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 283.71, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.71