lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1.Cl
InChIKey: ULDIOIVYMNDHJH-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 488.61, ALogP 5.35, HBA 7, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccnc4C(N)=O)n3)cc2)CC1.Cl
InChIKey: SMIYHLRCHULOJN-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 438.92, ALogP 2.86, HBA 8, HBD 3, PSA 112.3, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)cc1N1CCN(C)CC1.Cl
InChIKey: QLHWTLWHBOFAJI-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  559 nM (pChEMBL 6.252999782562256)
Descriptors: MW 468.95, ALogP 2.87, HBA 9, HBD 3, PSA 121.53, QED 0.48
Compound (SMILES): COc1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: QMFNQLFSFQJFTO-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.41, ALogP 2.77, HBA 8, HBD 0, PSA 101.95, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NC(c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: QVNAHIYRPRUQQY-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 487.77, ALogP 6.43, HBA 4, HBD 2, PSA 71.45, QED 0.34
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): Cl.Nc1ccc(-c2nc3c(ccc4ccccc43)[nH]2)cc1
InChIKey: QVRRIAIRRRODLE-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  92410 nM (pChEMBL 4.033999919891357)
Descriptors: MW 259.31, ALogP 3.97, HBA 2, HBD 2, PSA 54.7, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)cc1Cl
InChIKey: RUPCNQRICRCGRU-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 389.8, ALogP 3.67, HBA 7, HBD 1, PSA 95.71, QED 0.69
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc(F)cc2)CC1.Cl
InChIKey: RVCMOXTVFYPAQP-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 470.59, ALogP 4.87, HBA 4, HBD 2, PSA 43.53, QED 0.44
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1
InChIKey: QRJBNMBSWCGOOZ-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 610.65, ALogP 6.28, HBA 8, HBD 2, PSA 118.35, QED 0.21
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-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 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.O
InChIKey: SHUFTPHVWKTNFH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3cc(Cc4ccc5[nH]c(-c6ccc(N)cc6)nc5c4)ccc3[nH]2)cc1
InChIKey: SCUWNIHBUXBXKG-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.52, ALogP 5.53, HBA 4, HBD 4, PSA 109.4, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12
InChIKey: SDINGFXVXNJCRR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 486.58, ALogP 1.74, HBA 8, HBD 2, PSA 104.72, QED 0.39
Compound (SMILES): Cl.N=c1c2c(n(Cc3ccc(Cl)cc3Cl)c3c1CCC3)CCCC2
InChIKey: SXACIBZJAIIGBV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.29, ALogP 4.69, HBA 2, HBD 1, PSA 28.78, QED 0.82
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: TXKAUDBYYFLZJL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 438.92, ALogP 3.81, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): Cc1nc(N/C(N)=N/C(=O)NC2CCCCC2)nc2ccccc12
InChIKey: UIMLXGUORUFPOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.4, ALogP 2.71, HBA 3, HBD 3, PSA 105.29, QED 0.58
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase 3'-processing activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1.Cl
InChIKey: SQNXCAUHFCLHTK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.4, ALogP 3.98, HBA 5, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): O=C(CCc1ccco1)NC1CCN(CC2(c3ccc(Cl)cc3)CCC2)CC1
InChIKey: SQSMBCLFXHSESJ-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 400.95, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): COCCn1c(C)nc2ccccc2c1=O
InChIKey: SLRRNHXGUZBHNV-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 218.26, ALogP 1.35, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): Cc1cccc(Nc2nc(N)c3ccccc3n2)c1.Cl
InChIKey: URIFTLQWGKMTKA-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 250.31, ALogP 3.26, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1.Cl
InChIKey: ULDIOIVYMNDHJH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 488.61, ALogP 5.35, HBA 7, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NC(c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: QVNAHIYRPRUQQY-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.77, ALogP 6.43, HBA 4, HBD 2, PSA 71.45, QED 0.34
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): Cl.Nc1ccc(-c2nc3c(ccc4ccccc43)[nH]2)cc1
InChIKey: QVRRIAIRRRODLE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 259.31, ALogP 3.97, HBA 2, HBD 2, PSA 54.7, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)cc1Cl
InChIKey: RUPCNQRICRCGRU-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 389.8, ALogP 3.67, HBA 7, HBD 1, PSA 95.71, QED 0.69
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc(F)cc2)CC1.Cl
InChIKey: RVCMOXTVFYPAQP-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 470.59, ALogP 4.87, HBA 4, HBD 2, PSA 43.53, QED 0.44
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1
InChIKey: QRJBNMBSWCGOOZ-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  52 nM (pChEMBL 7.283999919891357)
Descriptors: MW 610.65, ALogP 6.28, HBA 8, HBD 2, PSA 118.35, QED 0.21
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-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 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.O
InChIKey: SHUFTPHVWKTNFH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3cc(Cc4ccc5[nH]c(-c6ccc(N)cc6)nc5c4)ccc3[nH]2)cc1
InChIKey: SCUWNIHBUXBXKG-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 430.52, ALogP 5.53, HBA 4, HBD 4, PSA 109.4, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12
InChIKey: SDINGFXVXNJCRR-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: PUBCHEM_BIOASSAY: Alpha-synuclein ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 13073.7 nM (pChEMBL 4.880000114440918)
Descriptors: MW 486.58, ALogP 1.74, HBA 8, HBD 2, PSA 104.72, QED 0.39
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: TXKAUDBYYFLZJL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of pyk2 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.92, ALogP 3.81, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): Cc1nc(N/C(N)=N/C(=O)NC2CCCCC2)nc2ccccc12
InChIKey: UIMLXGUORUFPOZ-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 326.4, ALogP 2.71, HBA 3, HBD 3, PSA 105.29, QED 0.58
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 2584 (qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data), 1452 (primary qHTS assay for 12hLO), 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1.Cl
InChIKey: SQNXCAUHFCLHTK-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.4, ALogP 3.98, HBA 5, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): O=C(CCc1ccco1)NC1CCN(CC2(c3ccc(Cl)cc3)CCC2)CC1
InChIKey: SQSMBCLFXHSESJ-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.95, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): COCCn1c(C)nc2ccccc2c1=O
InChIKey: SLRRNHXGUZBHNV-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 218.26, ALogP 1.35, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): Cc1cccc(Nc2nc(N)c3ccccc3n2)c1.Cl
InChIKey: URIFTLQWGKMTKA-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 250.31, ALogP 3.26, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1.Cl
InChIKey: ULDIOIVYMNDHJH-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 488.61, ALogP 5.35, HBA 7, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NC(c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: QVNAHIYRPRUQQY-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.77, ALogP 6.43, HBA 4, HBD 2, PSA 71.45, QED 0.34
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 6771.31 nM (pChEMBL 5.170000076293945)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): Cl.Nc1ccc(-c2nc3c(ccc4ccccc43)[nH]2)cc1
InChIKey: QVRRIAIRRRODLE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.31, ALogP 3.97, HBA 2, HBD 2, PSA 54.7, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)cc1Cl
InChIKey: RUPCNQRICRCGRU-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 389.8, ALogP 3.67, HBA 7, HBD 1, PSA 95.71, QED 0.69
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc(F)cc2)CC1.Cl
InChIKey: RVCMOXTVFYPAQP-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.59, ALogP 4.87, HBA 4, HBD 2, PSA 43.53, QED 0.44
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.O
InChIKey: SHUFTPHVWKTNFH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3cc(Cc4ccc5[nH]c(-c6ccc(N)cc6)nc5c4)ccc3[nH]2)cc1
InChIKey: SCUWNIHBUXBXKG-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 430.52, ALogP 5.53, HBA 4, HBD 4, PSA 109.4, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12
InChIKey: SDINGFXVXNJCRR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.58, ALogP 1.74, HBA 8, HBD 2, PSA 104.72, QED 0.39
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: TXKAUDBYYFLZJL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of InsR (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 438.92, ALogP 3.81, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): Cc1nc(N/C(N)=N/C(=O)NC2CCCCC2)nc2ccccc12
InChIKey: UIMLXGUORUFPOZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.4, ALogP 2.71, HBA 3, HBD 3, PSA 105.29, QED 0.58
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1.Cl
InChIKey: SQNXCAUHFCLHTK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 7191 nM (pChEMBL 5.139999866485596)
Descriptors: MW 320.4, ALogP 3.98, HBA 5, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): O=C(CCc1ccco1)NC1CCN(CC2(c3ccc(Cl)cc3)CCC2)CC1
InChIKey: SQSMBCLFXHSESJ-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.95, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): COCCn1c(C)nc2ccccc2c1=O
InChIKey: SLRRNHXGUZBHNV-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 218.26, ALogP 1.35, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): Cc1cccc(Nc2nc(N)c3ccccc3n2)c1.Cl
InChIKey: URIFTLQWGKMTKA-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 250.31, ALogP 3.26, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1.Cl
InChIKey: ULDIOIVYMNDHJH-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 8779 nM (pChEMBL 5.059999942779541)
Descriptors: MW 488.61, ALogP 5.35, HBA 7, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NC(c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: QVNAHIYRPRUQQY-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 487.77, ALogP 6.43, HBA 4, HBD 2, PSA 71.45, QED 0.34
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-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 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)cc1Cl
InChIKey: RUPCNQRICRCGRU-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 389.8, ALogP 3.67, HBA 7, HBD 1, PSA 95.71, QED 0.69
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc(F)cc2)CC1.Cl
InChIKey: RVCMOXTVFYPAQP-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 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 470.59, ALogP 4.87, HBA 4, HBD 2, PSA 43.53, QED 0.44
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.O
InChIKey: SHUFTPHVWKTNFH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3cc(Cc4ccc5[nH]c(-c6ccc(N)cc6)nc5c4)ccc3[nH]2)cc1
InChIKey: SCUWNIHBUXBXKG-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 430.52, ALogP 5.53, HBA 4, HBD 4, PSA 109.4, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12
InChIKey: SDINGFXVXNJCRR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.58, ALogP 1.74, HBA 8, HBD 2, PSA 104.72, QED 0.39
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: TXKAUDBYYFLZJL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-IR (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.92, ALogP 3.81, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): Cc1nc(N/C(N)=N/C(=O)NC2CCCCC2)nc2ccccc12
InChIKey: UIMLXGUORUFPOZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  66.7 nM (pChEMBL 7.176000118255615)
Descriptors: MW 326.4, ALogP 2.71, HBA 3, HBD 3, PSA 105.29, QED 0.58
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1.Cl
InChIKey: SQNXCAUHFCLHTK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 > 3323 nM (pChEMBL 5.478000164031982)
Descriptors: MW 320.4, ALogP 3.98, HBA 5, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): O=C(CCc1ccco1)NC1CCN(CC2(c3ccc(Cl)cc3)CCC2)CC1
InChIKey: SQSMBCLFXHSESJ-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 400.95, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): COCCn1c(C)nc2ccccc2c1=O
InChIKey: SLRRNHXGUZBHNV-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 218.26, ALogP 1.35, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): Cc1cccc(Nc2nc(N)c3ccccc3n2)c1.Cl
InChIKey: URIFTLQWGKMTKA-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 = 2248 nM (pChEMBL 5.650000095367432)
Descriptors: MW 250.31, ALogP 3.26, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1.Cl
InChIKey: ULDIOIVYMNDHJH-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 488.61, ALogP 5.35, HBA 7, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NC(c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: QVNAHIYRPRUQQY-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 487.77, ALogP 6.43, HBA 4, HBD 2, PSA 71.45, QED 0.34
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)cc1Cl
InChIKey: RUPCNQRICRCGRU-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 389.8, ALogP 3.67, HBA 7, HBD 1, PSA 95.71, QED 0.69
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc(F)cc2)CC1.Cl
InChIKey: RVCMOXTVFYPAQP-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 = 11682 nM (pChEMBL 4.929999828338623)
Descriptors: MW 470.59, ALogP 4.87, HBA 4, HBD 2, PSA 43.53, QED 0.44
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.O
InChIKey: SHUFTPHVWKTNFH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3cc(Cc4ccc5[nH]c(-c6ccc(N)cc6)nc5c4)ccc3[nH]2)cc1
InChIKey: SCUWNIHBUXBXKG-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 430.52, ALogP 5.53, HBA 4, HBD 4, PSA 109.4, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12
InChIKey: SDINGFXVXNJCRR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.58, ALogP 1.74, HBA 8, HBD 2, PSA 104.72, QED 0.39
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-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 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1.Cl
InChIKey: SQNXCAUHFCLHTK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.4, ALogP 3.98, HBA 5, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): O=C(CCc1ccco1)NC1CCN(CC2(c3ccc(Cl)cc3)CCC2)CC1
InChIKey: SQSMBCLFXHSESJ-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 400.95, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): COCCn1c(C)nc2ccccc2c1=O
InChIKey: SLRRNHXGUZBHNV-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 218.26, ALogP 1.35, HBA 4, HBD 0, PSA 44.12, QED 0.78