lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at full length glucocorticoid receptor (unknown origin) assessed as inhibition of Fluormone GS Red binding to receptor incubated 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor transfected in African green monkey CV-1 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of 5alpha-dihydro-11-keto testosterone induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): O=C(c1ccco1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIKey: OWUOBCQQFIQUAK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.38, ALogP 4.27, HBA 5, HBD 0, PSA 59.23, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1F
InChIKey: DWIRVJIYXZLKBW-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 278.71, ALogP 4.43, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CC(=O)c2cc(Cl)ccc2O)cc1
InChIKey: BGEULKLIKKJDIZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 330.81, ALogP 4.8, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: LPMUIPFHMOGKEV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.42, ALogP 2.36, HBA 6, HBD 1, PSA 104.22, QED 0.81
Compound (SMILES): COc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)nc2c1
InChIKey: DFAPSRVPHLAGPM-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 400.46, ALogP 4.42, HBA 6, HBD 0, PSA 79.11, QED 0.5
Compound (SMILES): CCOc1cccc(CN2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)c1O
InChIKey: PNTBUADRDKJBID-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.43, ALogP 4.9, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2
InChIKey: PDSVCVIYQCAHPK-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 315.84, ALogP 4.99, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: MWQWZIWMSWUMLW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.42, ALogP 4.29, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): Cc1ccc2nc(C)cc(Nc3cccc(C(F)(F)F)c3)c2c1.Cl
InChIKey: KHVHAQIJCRZTCR-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 316.33, ALogP 5.61, HBA 2, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): COc1ccc(Nc2cc(C)c3ccc(O)cc3n2)cc1
InChIKey: VSTQHVUEYSKIPX-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 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): CC(C)OCc1cc(CN2CCN(c3cccc(Cl)c3)CC2)c(O)c2ncccc12
InChIKey: IENYQAIEIIEHTE-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 = 6551 nM (pChEMBL 5.179999828338623)
Descriptors: MW 425.96, ALogP 4.84, HBA 5, HBD 1, PSA 48.83, QED 0.61
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn12
InChIKey: HUNTUYGOSLDWGM-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 450.58, ALogP 5.35, HBA 5, HBD 1, PSA 49.64, QED 0.4
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc(OC)c(OC)c3)ccc2n1
InChIKey: RSMKRDIAVCGWQO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.49, ALogP 4.66, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.Cl
InChIKey: OMULIADPFGXXQF-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 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: OAMVIBKEICGPKK-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 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCN(Cc4cc(OC)ccc4O)CC3)ccc21.O=C(O)C(=O)O
InChIKey: PBTLWJTZPUSMCL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.56, ALogP 4.85, HBA 5, HBD 1, PSA 40.87, QED 0.48
Compound (SMILES): CCOc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1
InChIKey: KUJSJBGRNMTXSM-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 369.45, ALogP 3.36, HBA 6, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): Oc1c(CN2CCN(c3ccccc3F)CC2)cc(Br)c2cccnc12
InChIKey: VNMWKWVDDVPSBF-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 = 6613 nM (pChEMBL 5.179999828338623)
Descriptors: MW 416.29, ALogP 4.16, HBA 4, HBD 1, PSA 39.6, QED 0.7
Compound (SMILES): COc1cc(CNCCc2ccc(Cl)cc2)cc(OC)c1O
InChIKey: UTQRIOBWBSBXPN-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 321.8, ALogP 3.4, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc(OC)c2O)CC1
InChIKey: CPJKJYRQDTXRIM-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 383.49, ALogP 3.79, HBA 5, HBD 1, PSA 59, QED 0.74
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(N4CCOCC4)cc3)c2c1.Cl
InChIKey: AOLWGWFOTMKZOC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.43, ALogP 4.13, HBA 5, HBD 1, PSA 46.62, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)CC1
InChIKey: UZLRNDHSQJVNMP-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 487.03, ALogP 3.59, HBA 6, HBD 1, PSA 74.77, QED 0.52
Compound (SMILES): CCCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: DLOKIPLRZLLUNJ-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 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 381.52, ALogP 4.25, HBA 5, HBD 2, PSA 63.17, QED 0.52
Compound (SMILES): Cc1cccc2sc(N(Cc3cccnc3)C(=O)C3CCCCC3)nc12
InChIKey: MMEGXGKPJBFANM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.5, ALogP 5.11, HBA 4, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): OC(CNC1CCCC1)Cn1c2ccccc2c2ccccc21
InChIKey: UIWHEXAVANZGHK-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 308.43, ALogP 3.69, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): O=C(O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1
InChIKey: MXEWFUONLMVUJE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.39, ALogP 3.49, HBA 7, HBD 2, PSA 114.18, QED 0.53
Compound (SMILES): Oc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1
InChIKey: ZGCNQHDVSASYMK-VQHVLOKHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 263.3, ALogP 3.82, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): Oc1ccc(Br)cc1CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UDBUKNAECQQGSK-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 395.73, ALogP 4.13, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): Br.CCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: KDEBGIMNCASXLM-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 216.33, ALogP 2.35, HBA 2, HBD 1, PSA 28.78, QED 0.75
Compound (SMILES): CC(=O)c1c(C(C)=O)c(C)n(Cc2ccc(Cl)cc2)c1C
InChIKey: PPMOOBOFWGQFGC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.79, ALogP 4.21, HBA 3, HBD 0, PSA 39.07, QED 0.79
Compound (SMILES): COc1cc(SC)ccc1C(=O)N1CCCC(C)C1
InChIKey: JVFMMAIMHHHKEZ-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 279.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: IIDBTGTXYSBETK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.34, ALogP 4.1, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Cc1ccc(Nc2nc(NCCO)c3ccccc3n2)cc1C.Cl
InChIKey: ZGZOYCYIXXYYOB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.39, ALogP 3.39, HBA 5, HBD 3, PSA 70.07, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(-c2cc(C(F)(F)F)nc(-c3ccccc3)n2)c1
InChIKey: QJAVBEBOJYWTSB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.28, ALogP 4.44, HBA 5, HBD 1, PSA 89.15, QED 0.55
Compound (SMILES): Cc1cccc(NC(c2ccccc2C)c2ccc3ccc(C)nc3c2O)n1
InChIKey: CJMZOSQIZSOMOE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.47, ALogP 5.46, HBA 4, HBD 2, PSA 58.04, QED 0.5
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIKey: GDEYSCBSQAECPV-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 384.5, ALogP 3.67, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O
InChIKey: UQCPLKYCEZJXES-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 3.95, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc(C)cc3)CC21
InChIKey: CFQPOWRJAPPJEW-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 398.46, ALogP 5.24, HBA 4, HBD 0, PSA 51.13, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12
InChIKey: UANYQOUDIMIUKC-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 401.89, ALogP 5.65, HBA 2, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): CCOCc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)c2ncccc12
InChIKey: KNEUIQKLGWBCKQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.49, ALogP 4.82, HBA 5, HBD 1, PSA 48.83, QED 0.59
Compound (SMILES): CCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: DTIIIBSMXCOVDS-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 367.49, ALogP 3.86, HBA 5, HBD 2, PSA 63.17, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)CNC2CCCC2)CCCC1.O=C(O)C(=O)O
InChIKey: STHKERSTWXSVOX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.48, ALogP 3.72, HBA 3, HBD 2, PSA 37.19, QED 0.88
Compound (SMILES): O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: COTQFOUJZXUUCG-NRFANRHFSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 499.49, ALogP 2.92, HBA 6, HBD 2, PSA 98.66, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccc(F)cc3)nn2)CC1
InChIKey: XRTAVSIPSGJVGV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 462.53, ALogP 3.49, HBA 6, HBD 2, PSA 95.42, QED 0.52
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc2c(c(S(=O)(=O)N3CCOCC3)c1)CCCC2
InChIKey: HTFLUZNOSRBKDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 394.54, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: COTQFOUJZXUUCG-OAQYLSRUSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 499.49, ALogP 2.92, HBA 6, HBD 2, PSA 98.66, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccccc3)nn2)CC1
InChIKey: QTBRDMNOZGAPAG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.54, ALogP 3.35, HBA 6, HBD 2, PSA 95.42, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccsc3)nn2)CC1
InChIKey: YUOGITYDNCIOEO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.56, ALogP 3.41, HBA 7, HBD 2, PSA 95.42, QED 0.54
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: BOFBXHXQNKHAHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 380.55, ALogP 4.24, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccc(F)cc3)CC2)nn1
InChIKey: RSPGODWWHKNLIZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.5, ALogP 3.18, HBA 6, HBD 2, PSA 95.42, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccccn3)nn2)CC1
InChIKey: UVBXNVJUKVHGQV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 445.52, ALogP 2.74, HBA 7, HBD 2, PSA 108.31, QED 0.54
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)NC2CCCC2)c1
InChIKey: CNDQSCXSSCTHKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 366.53, ALogP 3.9, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccccc3)nn2)CC1
InChIKey: PSOBORQSDNHBBG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 460.53, ALogP 3.05, HBA 7, HBD 2, PSA 104.65, QED 0.5
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccccc3F)nn2)CC1
InChIKey: GNPRRBLFZQIRCI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.53, ALogP 3.49, HBA 6, HBD 2, PSA 95.42, QED 0.52
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: TVSDBYTZFAQONZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 483.49, ALogP 3.43, HBA 5, HBD 1, PSA 78.43, QED 0.58
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)NCC2CC2)c1
InChIKey: MHRHURBQZMUUAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 352.5, ALogP 3.37, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: DVUOOXZFSLIMAG-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 457.9, ALogP 4.27, HBA 4, HBD 0, PSA 64.41, QED 0.67
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: WBULXKBWHYGHMK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 498.51, ALogP 4.06, HBA 6, HBD 2, PSA 95.42, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: KUWKSBLXZVHOLM-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.96, ALogP 5.05, HBA 4, HBD 0, PSA 64.41, QED 0.57
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccccc3OC(F)(F)F)CC2)nn1
InChIKey: GTAOGLKFEWOPTJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 514.5, ALogP 3.94, HBA 7, HBD 2, PSA 104.65, QED 0.44
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3cccnc3)nn2)CC1
InChIKey: OJLASFAHNJPVLA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.52, ALogP 2.74, HBA 7, HBD 2, PSA 108.31, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3cccs3)nn2)CC1
InChIKey: DXJDBXBFXWUNBP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.56, ALogP 3.41, HBA 7, HBD 2, PSA 95.42, QED 0.54
Compound (SMILES): CCCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: YFCOZFVKDGNSQY-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.96, ALogP 5.05, HBA 4, HBD 0, PSA 64.41, QED 0.55
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccncc3)nn2)CC1
InChIKey: DLPFHBFBUBWLBM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 445.52, ALogP 2.74, HBA 7, HBD 2, PSA 108.31, QED 0.54
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: GIRSNKRRSYXJKZ-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 471.93, ALogP 4.66, HBA 4, HBD 0, PSA 64.41, QED 0.61
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCSC2)c1
InChIKey: UAKWVTSOSZTVCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.54, ALogP 3.37, HBA 4, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccccc3)CC2)nn1
InChIKey: IDPZZOYWDBJFMQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 430.51, ALogP 3.04, HBA 6, HBD 2, PSA 95.42, QED 0.56
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc2c(c(S(=O)(=O)N3CCOCC3)c1)CCC2
InChIKey: HWFCLBPSZFIZHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 380.51, ALogP 2.57, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: GRVIRAHUADMZRK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.53, ALogP 3.85, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3cccc(F)c3)nn2)CC1
InChIKey: GTXTVLCIXHWSIV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.53, ALogP 3.49, HBA 6, HBD 2, PSA 95.42, QED 0.52
Compound (SMILES): CC(C)CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: DPXITRVBJLQXDO-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 499.99, ALogP 5.3, HBA 4, HBD 0, PSA 64.41, QED 0.52
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: PSCZYTUSQHDICG-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 387.84, ALogP 4.2, HBA 4, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): CCC(=O)N1CC[C@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIKey: RSLXSKBLDYLVTA-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.91, ALogP 4.54, HBA 3, HBD 0, PSA 47.34, QED 0.76
Compound (SMILES): C[C@H](O)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: LPNFSDSLOPBCHK-KSSFIOAISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 451.88, ALogP 4.22, HBA 4, HBD 1, PSA 67.57, QED 0.74
Compound (SMILES): CCC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: FRPRDXYTPMUZFL-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.88, ALogP 5.25, HBA 3, HBD 0, PSA 47.34, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: ZHVWBUHPSWVAML-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.91, ALogP 3.25, HBA 4, HBD 0, PSA 64.41, QED 0.79
Compound (SMILES): Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)[C@H](C)O)C1
InChIKey: WEGADTMKEWZTLK-JXFKEZNVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 397.91, ALogP 3.51, HBA 4, HBD 1, PSA 67.57, QED 0.84
Compound (SMILES): CCOC(=O)N1CC[C@H](N(Cc2cc(F)ccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIKey: QYUYFOWGNPQAJW-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 415.9, ALogP 4.9, HBA 4, HBD 0, PSA 56.57, QED 0.7
Compound (SMILES): CCC(=O)N1CC[C@H](N(Cc2cc(F)ccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIKey: MLRFDIZASVKYGN-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.9, ALogP 4.68, HBA 3, HBD 0, PSA 47.34, QED 0.73
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIKey: WIJJCLHTLMPDEH-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 383.88, ALogP 4.37, HBA 4, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): Cc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)[C@H](C)O)C1
InChIKey: OLYSPLGWDSKWNE-YWZLYKJASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 415.9, ALogP 3.65, HBA 4, HBD 1, PSA 67.57, QED 0.81
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2Br)c2ccc(C#N)c(Cl)c2)C1
InChIKey: OGUUDCBPGBXZHI-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 468.8, ALogP 4.01, HBA 4, HBD 0, PSA 64.41, QED 0.66
Compound (SMILES): C[C@H](O)C(=O)N1CC[C@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: CMZXSMVOPYKKIR-UGSOOPFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.77, ALogP 4.51, HBA 4, HBD 1, PSA 67.57, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C#N)c2ccc(C#N)c(Cl)c2)C1
InChIKey: VULXLZZXKAOWKQ-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 414.92, ALogP 3.12, HBA 5, HBD 0, PSA 88.2, QED 0.75
Compound (SMILES): Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1
InChIKey: OTRAFCFYTZJLKH-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 403.94, ALogP 3.56, HBA 4, HBD 0, PSA 64.41, QED 0.77
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): Cc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)OC(C)C)C1
InChIKey: GQWYUVJFOCQPDO-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 429.92, ALogP 5.29, HBA 4, HBD 0, PSA 56.57, QED 0.65
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: WWMZDVNNRCLYSM-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 407.9, ALogP 3.39, HBA 4, HBD 0, PSA 64.41, QED 0.76
Compound (SMILES): CC(C)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: IMKBAQWLEDSCAP-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 449.9, ALogP 5.49, HBA 3, HBD 0, PSA 47.34, QED 0.61
Compound (SMILES): CCC(=O)N1CC[C@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: ITCRYTWKRKCGDZ-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 436.77, ALogP 5.54, HBA 3, HBD 0, PSA 47.34, QED 0.62
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: RHIRAZNYICWNFG-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.85, ALogP 4.06, HBA 4, HBD 0, PSA 56.57, QED 0.82
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: NVOCQOGZMRFZMI-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 404.3, ALogP 4.71, HBA 4, HBD 0, PSA 56.57, QED 0.74
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2cccc(F)c2F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: FKSOCJRHXHEXDT-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 405.83, ALogP 4.34, HBA 4, HBD 0, PSA 56.57, QED 0.76