lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCN(c2nc3ccccc3s2)CC1
InChIKey: GFDOJPATDMGMDH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 261.39, ALogP 2.83, HBA 4, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): C=CCN1CCN(c2nc3ccccc3s2)CC1
InChIKey: SYRKYUGRBAMNPT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 259.38, ALogP 2.6, HBA 4, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): CCCN1CCN(c2nc3cnccc3[nH]2)CC1
InChIKey: UYXVCQMBRDJMRW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 245.33, ALogP 1.49, HBA 4, HBD 1, PSA 48.05, QED 0.89
Compound (SMILES): CCCN1CCN(c2nc3cnccc3o2)CC1
InChIKey: LETRVEICZLOSLJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 246.31, ALogP 1.75, HBA 5, HBD 0, PSA 45.4, QED 0.83
Compound (SMILES): Cc1cccc(C)c1NC(=O)[C@@H](C)NCc1ccccc1
InChIKey: OLRWXLIJPOFTKY-OAHLLOKOSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.39, ALogP 3.42, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1cccc(C)c1NC(=O)[C@H](C)NCc1ccccc1
InChIKey: OLRWXLIJPOFTKY-HNNXBMFYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 282.39, ALogP 3.42, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1cccc(C)c1NC(=O)[C@H]1CCCN1
InChIKey: ZPLMCERXQHDONG-LLVKDONJSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 218.3, ALogP 1.99, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1cccc(C)c1NC(=O)[C@@H]1CCCN1
InChIKey: ZPLMCERXQHDONG-NSHDSACASA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 218.3, ALogP 1.99, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1cccc(C)c1NC(=O)[C@H]1CCCN1C
InChIKey: YEFPZQNJYCVDAB-GFCCVEGCSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 232.33, ALogP 2.34, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1cccc(C)c1NC(=O)[C@@H]1CCCN1C
InChIKey: YEFPZQNJYCVDAB-LBPRGKRZSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 232.33, ALogP 2.34, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro inhibition of [11C]2 binding to Peripheral benzodiazepine receptor (PBR) in rat brain
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): Cc1ccc2c(-c3ccc([N+](=O)[O-])o3)cc(C)nc2c1
InChIKey: CJGVIGMPZXYWQU-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 = 5079 nM (pChEMBL 5.289999961853027)
Descriptors: MW 268.27, ALogP 4.02, HBA 4, HBD 0, PSA 69.17, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1cccs1
InChIKey: CKJSACBFTWOUNV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.33, ALogP 4.2, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): c1ccc2c(c1)ncn2-c1ccnc(Nc2ccncc2)n1
InChIKey: AAQXNIIKCCBYMH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition Assay: The synthesized compounds then were tested for inhibition of the kinase activity (IC50) of Mnk1 and/or Mnk2 using the ADP monitoring assay for kinases described in Zegzouti, H.; Zdanovskaia, M.; Hsiao, K.; Goueli, S. A., ADP-Glo: A Bioluminescent and homogeneous ADP monitoring assay for kinases.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.31, ALogP 2.95, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccccn2)cs1
InChIKey: AUWIYYMLXLLRIY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1nc[nH]n1
InChIKey: CRSIWSIMUCOGCU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 305.77, ALogP 2.7, HBA 4, HBD 2, PSA 73.91, QED 0.91
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc3ccccc23)n1
InChIKey: CTQJXMZTERLFHI-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 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 339.4, ALogP 3.95, HBA 5, HBD 2, PSA 82.75, QED 0.51
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)CCC3)n2ncnc2n1
InChIKey: FIPPPCYQTLUHCD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.32, ALogP 2.67, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cl.OCCNc1nc(Nc2cccc(O)c2)nc2ccccc12
InChIKey: FQMNAIVPKVTYHD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10561 nM (pChEMBL 4.980000019073486)
Descriptors: MW 296.33, ALogP 2.48, HBA 6, HBD 4, PSA 90.3, QED 0.58
Compound (SMILES): CC(C)(C)C1=CC(=NNC(=O)c2ccncc2)C=C(C(C)(C)C)C1=O
InChIKey: HCSMEIDSTDGNNY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX-1 using arachidonic acid as substrate assessed as production of PGF2alpha by enzyme immunoassay in presence of stannous chloride
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 339.44, ALogP 3.7, HBA 4, HBD 1, PSA 71.42, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)c1c[nH]cn1
InChIKey: HYPSKNLBXKFNBB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 187.2, ALogP 1.66, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CN(C)CCNc1ncnc2c1[nH]c1ccc(Cl)cc12
InChIKey: ILFOTNWKKUDDIJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 289.77, ALogP 2.74, HBA 4, HBD 2, PSA 56.84, QED 0.78
Compound (SMILES): Clc1ccc2c(NCc3ccccc3)ccnc2c1
InChIKey: IMBPMAAMRHSTEU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.75, ALogP 4.5, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Cc1ccc(-c2nn3c(O)c4c(nc3c2C)CCCC4)cc1
InChIKey: HLTUDIHEFGIRAP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.37, ALogP 3.6, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): OC(Cn1ccnc1)(c1ccc(Cl)cc1Cl)C1CCCCC1
InChIKey: HUASJMWQBWMHGL-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Activation of OGG1 (unknown origin) by fluorescence-based assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.27, ALogP 4.66, HBA 3, HBD 1, PSA 38.05, QED 0.88
Compound (SMILES): C=CCn1ccc2c3c(N)nc(N)nc3ccc21
InChIKey: IXVJSBHVUHXZIS-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 = 3871 nM (pChEMBL 5.409999847412109)
Descriptors: MW 239.28, ALogP 1.93, HBA 5, HBD 2, PSA 82.75, QED 0.67
Compound (SMILES): CCCc1cc(O)c2c3c(c(=O)oc2c1)CN(C)CC3
InChIKey: JYZGRMRMVUUYHG-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 273.33, ALogP 2.44, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): O=C(O)CCSSc1cccc[n+]1[O-]
InChIKey: JLQVKKHADUKOHA-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 = 2144 nM (pChEMBL 5.670000076293945)
Descriptors: MW 231.3, ALogP 1.53, HBA 4, HBD 1, PSA 64.24, QED 0.36
Compound (SMILES): Nc1ncc(-c2ccc(Cl)c(Cl)c2)c(N)n1
InChIKey: LTGZLNIRSSFVDL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using DHF as substrate measured for 1 hr in presence of NADPH by absorbance based assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 255.11, ALogP 2.61, HBA 4, HBD 2, PSA 77.82, QED 0.82
Compound (SMILES): Cc1cc(SC(C)(C)C)cc2c(Cl)c(C(N)=O)cnc12
InChIKey: MIGYJQPAHDLKGW-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 = 2215 nM (pChEMBL 5.659999847412109)
Descriptors: MW 308.83, ALogP 4.19, HBA 3, HBD 1, PSA 55.98, QED 0.85
Compound (SMILES): CCCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)cc1
InChIKey: MQZZQJBHJQQUHF-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 = 1749 nM (pChEMBL 5.760000228881836)
Descriptors: MW 357.39, ALogP 4.52, HBA 6, HBD 1, PSA 98.27, QED 0.52
Compound (SMILES): Nc1nc(N)c2cc(C(F)(F)F)ccc2n1
InChIKey: MWOLOLRELISBGS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis DHFR
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 228.18, ALogP 1.81, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): COc1ccc(-c2csc3ncnc(Cl)c23)cc1
InChIKey: MZBKUNFWNKYKSK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.75, ALogP 4.02, HBA 4, HBD 0, PSA 35.01, QED 0.66
Compound (SMILES): Br.CCCCCCCCn1c2c(c(=N)c3c1CCC3)CCC2
InChIKey: NZJVBZWWHMMTAL-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 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 286.46, ALogP 4.31, HBA 2, HBD 1, PSA 28.78, QED 0.72
Compound (SMILES): C=CCC1OC(=O)c2cc(OC)cc(OC)c21
InChIKey: OGLGMRNDUSIZTA-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 = 1463 nM (pChEMBL 5.829999923706055)
Descriptors: MW 234.25, ALogP 2.49, HBA 4, HBD 0, PSA 44.76, QED 0.59
Compound (SMILES): COc1cccc2c(NN=Cc3ccccc3Cl)cc(C)nc12
InChIKey: OHFWBPQZYJCBKS-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 = 5022 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.8, ALogP 4.65, HBA 4, HBD 1, PSA 46.51, QED 0.56
Compound (SMILES): Oc1cccc2ccc(Nc3ccccn3)nc12
InChIKey: OOARQNZKJHFUSB-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 237.26, ALogP 3.08, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: PLASAXXWYZWVPR-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 = 11599 nM (pChEMBL 4.940000057220459)
Descriptors: MW 436.47, ALogP 2.16, HBA 9, HBD 0, PSA 126.86, QED 0.45
Compound (SMILES): COc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC
InChIKey: PVTJLEVGBWKJFS-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.86, ALogP 4.57, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): COc1ccc(C2SCC(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIKey: PWVPGZDPDJQELP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.47, ALogP 3.53, HBA 5, HBD 0, PSA 48, QED 0.74
Compound (SMILES): C=C1N(C)c2cc([N+](=O)[O-])c(N)cc2C1(C)C
InChIKey: QACQYTPPSNSDRI-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 11476 nM (pChEMBL 4.940000057220459)
Descriptors: MW 233.27, ALogP 2.42, HBA 4, HBD 1, PSA 72.4, QED 0.46
Compound (SMILES): CCC(C)(C)C1CCc2[nH]c3ccccc3c(=O)c2C1
InChIKey: OTQILCSJBWHZRO-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 = 7322 nM (pChEMBL 5.130000114440918)
Descriptors: MW 269.39, ALogP 4.07, HBA 1, HBD 1, PSA 32.86, QED 0.88
Compound (SMILES): COC(=O)c1ccc(-c2ccc(-c3cccnc3)cc2C)cc1
InChIKey: PAQPGCQYJAMSBX-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 = 2625 nM (pChEMBL 5.579999923706055)
Descriptors: MW 303.36, ALogP 4.51, HBA 3, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): Clc1ccc(-c2csc3ncnc(Cl)c23)cc1
InChIKey: QDMQHIKVIOWCGY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.17, ALogP 4.67, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CCCC(CCC)n1ccc2c3c(N)nc(N)nc3ccc21.Cl
InChIKey: QZZRMORDPASWTE-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 = 5155 nM (pChEMBL 5.289999961853027)
Descriptors: MW 297.41, ALogP 3.89, HBA 5, HBD 2, PSA 82.75, QED 0.75
Compound (SMILES): CC(=O)c1ccc2nc[nH]c(=O)c2c1
InChIKey: RGHXZIMLWBELQL-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 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 188.19, ALogP 1.13, HBA 3, HBD 1, PSA 62.82, QED 0.68
Compound (SMILES): Cl.c1ccc(CC2=NCCN2)cc1
InChIKey: RHTNTTODYGNRSP-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 = 4742 nM (pChEMBL 5.320000171661377)
Descriptors: MW 160.22, ALogP 1.23, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): CCOC(=O)c1cn(CC)c2cc(N3CCCCC3)c(F)cc2c1=O
InChIKey: RRDUBKZHUJXICD-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 346.4, ALogP 3.33, HBA 5, HBD 0, PSA 51.54, QED 0.8
Compound (SMILES): c1ccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
InChIKey: SAQHCMSUQDTMSF-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 270.33, ALogP 4.9, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): c1ccc(-c2nc(NC3CCCCC3)cc(C3CC3)n2)nc1
InChIKey: TVBQRAPNJPDSJM-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 4.16, HBA 4, HBD 1, PSA 50.7, QED 0.92
Compound (SMILES): COc1ccc(-c2nonc2NC(=O)c2cccc(C)c2)cc1OC
InChIKey: UCBVGLVFCREWNM-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 339.35, ALogP 3.31, HBA 6, HBD 1, PSA 86.48, QED 0.77
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)c1
InChIKey: ULOLUGXMKLIZGE-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 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 365.87, ALogP 4.35, HBA 4, HBD 1, PSA 49.74, QED 0.58
Compound (SMILES): CC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
InChIKey: UZLBHGBBHNHZNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.81, ALogP 3.88, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): Br.CC1(C)NC(N)=NC(=N)N1OCCc1ccccc1
InChIKey: WHDZLWUOXFYAMG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 261.33, ALogP 1.05, HBA 4, HBD 3, PSA 86.73, QED 0.76
Compound (SMILES): Nc1ncc(-c2cn[nH]c2)cc1-c1nc2ccc(F)cc2[nH]1
InChIKey: VDVMLUCGOFQXCW-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  150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 294.29, ALogP 2.74, HBA 4, HBD 3, PSA 96.27, QED 0.53
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(Cl)c(Cl)c3)c2c1
InChIKey: VGIBEFQNLZOXII-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 333.22, ALogP 5.6, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): CCc1ccc(O)c(-c2cc(C(=O)Nc3cccnc3)[nH]n2)c1
InChIKey: VHGKLMRCEJAGSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.34, ALogP 2.99, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): COc1cccc(Nc2nc(N)c3ccccc3n2)c1.Cl
InChIKey: XHHRMHSZKAKSDV-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 266.3, ALogP 2.96, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: XIJOBJBWOPBBNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): Cl.Oc1ccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)cc1
InChIKey: XVUOUWDBFGBPAL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.39, ALogP 3.67, HBA 6, HBD 3, PSA 79.3, QED 0.62
Compound (SMILES): CCCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
InChIKey: YGWFEEPDVXIOHB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.87, ALogP 4.66, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Cl)cc2Cl)N1
InChIKey: ZJDRIKAAFJMYGX-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 361.23, ALogP 4.16, HBA 2, HBD 3, PSA 65.12, QED 0.64
Compound (SMILES): CCC(C(C)C)n1ccc2c3c(N)nc(N)nc3ccc21
InChIKey: ZLVXVBAXLLARPH-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 = 1411 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.38, ALogP 3.36, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: YRWLZFXJFBZBEY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 247.3, ALogP 3.08, HBA 3, HBD 2, PSA 67.01, QED 0.87
Compound (SMILES): CCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1.Cl
InChIKey: ZWDQHIQCUROYHG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 261.33, ALogP 1.27, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): CCCCOc1c(CNCCCCCCNCc2ccc3ccccc3c2OCCCC)ccc2ccccc12.CS(=O)(=O)O
InChIKey: BBKXVAWBAKRGCH-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 = 5944 nM (pChEMBL 5.230000019073486)
Descriptors: MW 540.79, ALogP 8.79, HBA 4, HBD 2, PSA 42.52, QED 0.12
Compound (SMILES): O=C(NCC(c1ccc(C(F)(F)F)cc1)N1CCCC1)c1cc(-c2ccncc2)c(-c2cccc(O)c2)o1.O=C(O)C(F)(F)F
InChIKey: BCGFUYAXSKYYKZ-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  178 nM (pChEMBL 6.75)
Descriptors: MW 521.54, ALogP 6.3, HBA 5, HBD 2, PSA 78.6, QED 0.3
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3c(O)cccc3c2Nc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIKey: BCUCOPHGYOULMT-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 = 4044 nM (pChEMBL 5.389999866485596)
Descriptors: MW 536.56, ALogP 6.01, HBA 6, HBD 4, PSA 112.58, QED 0.19
Compound (SMILES): O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(NCCCN4CCOCC4)c(F)c3)n2)c1)c1c(F)cccc1F
InChIKey: BQUVZPUMLSHXNL-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 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 678.72, ALogP 7.01, HBA 9, HBD 3, PSA 108.71, QED 0.13
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NCC(=O)Nc4cc(F)cc(F)c4)CC3)c2n1.O=C(O)C(=O)O
InChIKey: BRDLYDGFCNTNOC-BOXHHOBZSA-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 = 2778 nM (pChEMBL 5.559999942779541)
Descriptors: MW 471.51, ALogP 2.64, HBA 7, HBD 3, PSA 99.61, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nn5ccccc45)n3)cc2)CC1
InChIKey: BDJMJVCQVXQIKX-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  35 nM (pChEMBL 7.455999851226807)
Descriptors: MW 616.68, ALogP 6.48, HBA 8, HBD 2, PSA 90.69, QED 0.21
Compound (SMILES): CCc1c(C)nc(-n2nc(C)cc2NC(=O)C(CC)c2ccccc2)[nH]c1=O
InChIKey: BYHSQROXPRHZRX-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 = 3744 nM (pChEMBL 5.429999828338623)
Descriptors: MW 379.46, ALogP 3.27, HBA 5, HBD 2, PSA 92.67, QED 0.69
Compound (SMILES): Br.CCCCCCn1c2c(c(=N)c3c1CCC3)CCC2
InChIKey: BYINZKWJJXQRPC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.41, ALogP 3.53, HBA 2, HBD 1, PSA 28.78, QED 0.78
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(C(C)C)S(=O)(=O)CC2
InChIKey: BKJAHVKDVOINBT-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 582.77, ALogP 3.23, HBA 7, HBD 3, PSA 112.9, QED 0.34
Compound (SMILES): COc1cccc(-c2cccc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3)n2)c1
InChIKey: BZIRHFQPKCPPHM-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 = 2348 nM (pChEMBL 5.630000114440918)
Descriptors: MW 415.41, ALogP 5.18, HBA 6, HBD 1, PSA 107.5, QED 0.34
Compound (SMILES): COCCNCc1ncsc1-c1ccc2c(Nc3cc(O)c(Cl)cc3F)ccnc2c1
InChIKey: BERTZRPYUGIHBU-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  150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 458.95, ALogP 5.34, HBA 7, HBD 3, PSA 79.3, QED 0.31
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccc(CN(C)C)cc3)c1)CC2
InChIKey: BLKJBGRVNMCIDA-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 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 469.51, ALogP 6.04, HBA 3, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): O=C(NC(=S)NCc1ccncc1)c1ccccc1
InChIKey: BLPJQEHCDQOKBW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.35, ALogP 1.89, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): OC(CNCc1ccco1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: BSYTXNNGKZNYPB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.18, ALogP 5.06, HBA 4, HBD 2, PSA 50.33, QED 0.41
Compound (SMILES): Nc1ncc(-c2cn[nH]c2)cc1-c1nc2cc(Cl)cnc2[nH]1
InChIKey: BSYXHJPUUQSGTJ-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  280 nM (pChEMBL 6.552999973297119)
Descriptors: MW 311.74, ALogP 2.65, HBA 5, HBD 3, PSA 109.16, QED 0.53
Compound (SMILES): Cn1c(-c2ccccc2)cc2c3c(N)nc(N)nc3ccc21
InChIKey: BTAVZGBOYPMSPV-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 = 4617 nM (pChEMBL 5.340000152587891)
Descriptors: MW 289.34, ALogP 2.95, HBA 5, HBD 2, PSA 82.75, QED 0.56
Compound (SMILES): CC(c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1)S(C)(=O)=O
InChIKey: BZOSKVYPODPTGI-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  21 nM (pChEMBL 7.677999973297119)
Descriptors: MW 624.67, ALogP 6.84, HBA 8, HBD 2, PSA 118.35, QED 0.19
Compound (SMILES): Cc1c(N)ccc2[nH]c(-c3ccc(N)cc3)nc12
InChIKey: BEXBJUKRZILANI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 after 60 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 238.29, ALogP 2.7, HBA 3, HBD 3, PSA 80.72, QED 0.57
Compound (SMILES): Cl.NC[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1
InChIKey: BEYZUQUXNWATNR-RSAXXLAASA-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  492 nM (pChEMBL 6.308000087738037)
Descriptors: MW 382.53, ALogP 4.32, HBA 4, HBD 3, PSA 83.8, QED 0.59
Compound (SMILES): C[C@H](Cc1ccc(OCCCCCOc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl
InChIKey: BTEFVKHLWVQFBZ-WQYJWFMASA-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 = 6176 nM (pChEMBL 5.210000038146973)
Descriptors: MW 679.73, ALogP 8.13, HBA 6, HBD 4, PSA 82.98, QED 0.07
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)[nH]n2)c(O)c1
InChIKey: BTHJJVZGYFGKMA-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 470.55, ALogP 3.14, HBA 6, HBD 3, PSA 124.62, QED 0.53
Compound (SMILES): CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIKey: BFNFGKQFSSNIEE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.51, ALogP 4.03, HBA 6, HBD 2, PSA 81.17, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc(Nc2nnnc3ccccc23)cc1
InChIKey: BTQQRTVTLFERGV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.25, ALogP 3.79, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CCOc1cc(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc(OCC)c1OCC
InChIKey: BMUWSPVLCPETNL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.61, ALogP 3.22, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): NCC(NC(=O)c1ccc(-c2c[nH]c3ncccc23)s1)c1ccccc1.O=CO
InChIKey: BUJVYIDGFXYXJW-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  29 nM (pChEMBL 7.538000106811523)
Descriptors: MW 362.46, ALogP 3.72, HBA 4, HBD 3, PSA 83.8, QED 0.51
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3n2)CC1
InChIKey: BNXZTKURBIUJKE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.49, ALogP 4.96, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O
InChIKey: CCICOXSOKKGTBB-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 441.86, ALogP 4.82, HBA 5, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4cccc(CN5CCN(c6ccncc6)CC5)c4)cc3)nc2c1.O=C(O)C(F)(F)F
InChIKey: BVKXUSVFNUTBDP-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 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 513.57, ALogP 6.63, HBA 4, HBD 1, PSA 48.05, QED 0.29
Compound (SMILES): CC(Cc1ccc(CNC(=O)NCc2ccc(CC(C)NCCc3cccc(Cl)c3)cc2)cc1)NCCc1cccc(Cl)c1
InChIKey: BVXHSCNRCHWJCX-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 = 5248 nM (pChEMBL 5.28000020980835)
Descriptors: MW 631.69, ALogP 7.52, HBA 3, HBD 4, PSA 65.19, QED 0.1
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(N4CCCCC4)cc(C)c3c2)cc1OC
InChIKey: BWDAURZJDFZQQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.8, HBA 5, HBD 1, PSA 63.69, QED 0.66