lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1Cc2[nH]nc(-c3nn[nH]n3)c2C1
InChIKey: LTQYSJKGRPGMPO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in CHO cells
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 176.18, ALogP 0.08, HBA 4, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)n[nH]1
InChIKey: LBVKEEFIPBQIMD-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human inactive TRKA assessed as decrease in substrate phosphorylation incubated for 2 hrs using CSKtide as substrate in presence of ATP measured every 5 minutes for 5 hrs by caliper method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 391.84, ALogP 4.09, HBA 7, HBD 3, PSA 100.64, QED 0.56
Compound (SMILES): N[C@H](C(=O)O)[C@H](Cc1ccccc1)C(=O)O
InChIKey: KMVYGTIPJNGNRD-IUCAKERBSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 transfected in mouse C17.2 cells assessed as inhibition of [3H]-D-aspartate uptake incubated for 5 mins by liquid scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 223.23, ALogP 0.34, HBA 3, HBD 3, PSA 100.62, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)c1cc[nH]n1
InChIKey: WMZYZYFPPQOFKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 187.2, ALogP 1.66, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1c2ccccc2-c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIKey: BTCGQAJWZRCLRP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.2, ALogP 2.71, HBA 5, HBD 0, PSA 103.35, QED 0.53
Compound (SMILES): Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nc[nH]c2n1
InChIKey: NPXXCZXQTLRXTP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.29, ALogP 1.53, HBA 10, HBD 2, PSA 162.54, QED 0.32
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: HYYDYCCTMBTVAC-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 513.55, ALogP 2.21, HBA 8, HBD 0, PSA 114.7, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: XBILASWQSBQTIV-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 549.53, ALogP 2.49, HBA 8, HBD 0, PSA 114.7, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: KBZNOZAJAJRTII-GOSISDBHSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of MMP16
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 422.46, ALogP 2.08, HBA 6, HBD 3, PSA 133.24, QED 0.42
Compound (SMILES): C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccc(F)cc1
InChIKey: HYVZYASDRIAOPU-BJOHPYRUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q5XX84
Assay: Inhibition of dog 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 310.39, ALogP 2.64, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12
InChIKey: ICCFXXDUYSPKOL-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.26, ALogP 1.92, HBA 7, HBD 0, PSA 109, QED 0.31
Compound (SMILES): Oc1cccc(-c2cnc(-c3cccc(O)c3)s2)c1
InChIKey: OYFRXCWZMBHNHW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human hepatic CYP1A2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 269.32, ALogP 3.89, HBA 4, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1
InChIKey: JTSLALYXYSRPGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Binding affinity to human MPSK1
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 339.36, ALogP 3.75, HBA 4, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
InChIKey: GLDSKRNGVVYJAB-DQSJHHFOSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Binding affinity to human ROS
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 516.67, ALogP 5.37, HBA 5, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): Oc1ccc(-c2cc(-c3cccc(O)c3)cs2)cc1
InChIKey: JECPEAXUEYTRPA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human hepatic CYP1A2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): NC(=O)c1ccc(Nc2cc(-c3ccc(F)cc3)[nH]n2)cc1
InChIKey: QKAONCSNINNEGU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 296.31, ALogP 3.06, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Oc1cccc(-c2ccc(-c3cccc(O)c3)cc2)c1
InChIKey: OKAPKQMESLLPQL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human hepatic CYP1A2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 262.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: DNJRNBYZLPKSHV-RGEXLXHISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.31, ALogP 1.45, HBA 9, HBD 0, PSA 166.72, QED 0.3
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIKey: KYRBYBXVVWQIJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.6, ALogP 5.46, HBA 6, HBD 1, PSA 81.54, QED 0.25
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IYOZNYWYRADTNN-CTZQYXLCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 519.65, ALogP 1.6, HBA 5, HBD 3, PSA 110.85, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YBYZHVZWINISJO-XPSCAIQQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 595.74, ALogP 2.82, HBA 5, HBD 3, PSA 110.85, QED 0.35
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: FBPFZTCFMRRESA-JGWLITMVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccccc3)c(O)c2n(C)c1=O
InChIKey: JYLPPQVMEIEYRY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.28, ALogP 0.94, HBA 5, HBD 2, PSA 80.02, QED 0.69
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding constant for AURKB kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): C1Cc2[nH]nc(-c3nn[nH]n3)c2C1
InChIKey: LTQYSJKGRPGMPO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 176.18, ALogP 0.08, HBA 4, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)n[nH]1
InChIKey: LBVKEEFIPBQIMD-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA expressed in human MCF10A cells by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.84, ALogP 4.09, HBA 7, HBD 3, PSA 100.64, QED 0.56
Compound (SMILES): N[C@H](C(=O)O)[C@H](Cc1ccccc1)C(=O)O
InChIKey: KMVYGTIPJNGNRD-IUCAKERBSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 transfected in mouse C17.2 cells assessed as inhibition of [3H]-D-aspartate uptake incubated for 5 mins by liquid scintillation counting analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 223.23, ALogP 0.34, HBA 3, HBD 3, PSA 100.62, QED 0.67
Compound (SMILES): O=C1c2ccccc2-c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIKey: BTCGQAJWZRCLRP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.2, ALogP 2.71, HBA 5, HBD 0, PSA 103.35, QED 0.53
Compound (SMILES): Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nc[nH]c2n1
InChIKey: NPXXCZXQTLRXTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.29, ALogP 1.53, HBA 10, HBD 2, PSA 162.54, QED 0.32
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: HYYDYCCTMBTVAC-SFHVURJKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 513.55, ALogP 2.21, HBA 8, HBD 0, PSA 114.7, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: XBILASWQSBQTIV-KRWDZBQOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 549.53, ALogP 2.49, HBA 8, HBD 0, PSA 114.7, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: KBZNOZAJAJRTII-GOSISDBHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 422.46, ALogP 2.08, HBA 6, HBD 3, PSA 133.24, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12
InChIKey: ICCFXXDUYSPKOL-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 290.26, ALogP 1.92, HBA 7, HBD 0, PSA 109, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1
InChIKey: JTSLALYXYSRPGW-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to biotinylated AAK1 (unknown origin) incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based binding displacement assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 339.36, ALogP 3.75, HBA 4, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
InChIKey: GLDSKRNGVVYJAB-DQSJHHFOSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to human FAK
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 516.67, ALogP 5.37, HBA 5, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C
InChIKey: XDKYBPGIBVMHHB-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence based assay relative to control
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 338.4, ALogP 4.51, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)c1ccc(Nc2cc(-c3ccc(F)cc3)[nH]n2)cc1
InChIKey: QKAONCSNINNEGU-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Binding affinity to human LIMK2
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 296.31, ALogP 3.06, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: DNJRNBYZLPKSHV-RGEXLXHISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 13091.8 nM (pChEMBL 4.880000114440918)
Descriptors: MW 384.31, ALogP 1.45, HBA 9, HBD 0, PSA 166.72, QED 0.3
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIKey: KYRBYBXVVWQIJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.6, ALogP 5.46, HBA 6, HBD 1, PSA 81.54, QED 0.25
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IYOZNYWYRADTNN-CTZQYXLCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2 domain of XIAP by fluorescence polarization assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 519.65, ALogP 1.6, HBA 5, HBD 3, PSA 110.85, QED 0.51
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: FBPFZTCFMRRESA-JGWLITMVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccccc3)c(O)c2n(C)c1=O
InChIKey: JYLPPQVMEIEYRY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.28, ALogP 0.94, HBA 5, HBD 2, PSA 80.02, QED 0.69
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Binding constant for AMPK-alpha1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)n[nH]1
InChIKey: LBVKEEFIPBQIMD-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of juxtamembrane region containing recombinant human N-terminal His6-tagged/GST-tagged TrkA (473 to 796 residues) expressed in baculovirus infected Hi5 cells using TK substrate after 60 mins by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 391.84, ALogP 4.09, HBA 7, HBD 3, PSA 100.64, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIKey: BTCGQAJWZRCLRP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.2, ALogP 2.71, HBA 5, HBD 0, PSA 103.35, QED 0.53
Compound (SMILES): Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nc[nH]c2n1
InChIKey: NPXXCZXQTLRXTP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.29, ALogP 1.53, HBA 10, HBD 2, PSA 162.54, QED 0.32
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: HYYDYCCTMBTVAC-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.55, ALogP 2.21, HBA 8, HBD 0, PSA 114.7, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: XBILASWQSBQTIV-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 549.53, ALogP 2.49, HBA 8, HBD 0, PSA 114.7, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: KBZNOZAJAJRTII-GOSISDBHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 422.46, ALogP 2.08, HBA 6, HBD 3, PSA 133.24, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12
InChIKey: ICCFXXDUYSPKOL-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 290.26, ALogP 1.92, HBA 7, HBD 0, PSA 109, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1
InChIKey: JTSLALYXYSRPGW-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to biotinylated AAK1 (unknown origin) incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based binding displacement assay
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 339.36, ALogP 3.75, HBA 4, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
InChIKey: GLDSKRNGVVYJAB-DQSJHHFOSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding affinity to human PYK2
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 516.67, ALogP 5.37, HBA 5, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C
InChIKey: XDKYBPGIBVMHHB-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay relative to control
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 338.4, ALogP 4.51, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIKey: KYRBYBXVVWQIJQ-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.6, ALogP 5.46, HBA 6, HBD 1, PSA 81.54, QED 0.25
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IYOZNYWYRADTNN-CTZQYXLCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 519.65, ALogP 1.6, HBA 5, HBD 3, PSA 110.85, QED 0.51
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: FBPFZTCFMRRESA-JGWLITMVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccccc3)c(O)c2n(C)c1=O
InChIKey: JYLPPQVMEIEYRY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.28, ALogP 0.94, HBA 5, HBD 2, PSA 80.02, QED 0.69
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Binding constant for QSK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)n[nH]1
InChIKey: LBVKEEFIPBQIMD-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of juxtamembrane region deficient recombinant human N-terminal His6-tagged/GST-tagged TrkA (498 to 796 residues) expressed in baculovirus infected Hi5 cells using TK substrate after 60 mins by HTRF assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 391.84, ALogP 4.09, HBA 7, HBD 3, PSA 100.64, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIKey: BTCGQAJWZRCLRP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 270.2, ALogP 2.71, HBA 5, HBD 0, PSA 103.35, QED 0.53
Compound (SMILES): Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nc[nH]c2n1
InChIKey: NPXXCZXQTLRXTP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 330.29, ALogP 1.53, HBA 10, HBD 2, PSA 162.54, QED 0.32
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: HYYDYCCTMBTVAC-SFHVURJKSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.55, ALogP 2.21, HBA 8, HBD 0, PSA 114.7, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: XBILASWQSBQTIV-KRWDZBQOSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 549.53, ALogP 2.49, HBA 8, HBD 0, PSA 114.7, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12
InChIKey: ICCFXXDUYSPKOL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 290.26, ALogP 1.92, HBA 7, HBD 0, PSA 109, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1
InChIKey: JTSLALYXYSRPGW-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Binding affinity to biotinylated BMP2K (unknown origin) incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based binding displacement assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 339.36, ALogP 3.75, HBA 4, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
InChIKey: GLDSKRNGVVYJAB-DQSJHHFOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human TYK2
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 516.67, ALogP 5.37, HBA 5, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C
InChIKey: XDKYBPGIBVMHHB-KPKJPENVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.4, ALogP 4.51, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIKey: KYRBYBXVVWQIJQ-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 466.6, ALogP 5.46, HBA 6, HBD 1, PSA 81.54, QED 0.25
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IYOZNYWYRADTNN-CTZQYXLCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 519.65, ALogP 1.6, HBA 5, HBD 3, PSA 110.85, QED 0.51
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: FBPFZTCFMRRESA-JGWLITMVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccccc3)c(O)c2n(C)c1=O
InChIKey: JYLPPQVMEIEYRY-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 271.28, ALogP 0.94, HBA 5, HBD 2, PSA 80.02, QED 0.69
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Binding constant for STK16 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)n[nH]1
InChIKey: LBVKEEFIPBQIMD-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human TrkA expressed in DHFR deficient CHO cells assessed as inhibition of human beta-nerve growth factor-induced calcium influx by Fluo-4 AM dye based assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 391.84, ALogP 4.09, HBA 7, HBD 3, PSA 100.64, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIKey: BTCGQAJWZRCLRP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.2, ALogP 2.71, HBA 5, HBD 0, PSA 103.35, QED 0.53
Compound (SMILES): Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nc[nH]c2n1
InChIKey: NPXXCZXQTLRXTP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 330.29, ALogP 1.53, HBA 10, HBD 2, PSA 162.54, QED 0.32
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: HYYDYCCTMBTVAC-SFHVURJKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.55, ALogP 2.21, HBA 8, HBD 0, PSA 114.7, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: XBILASWQSBQTIV-KRWDZBQOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 549.53, ALogP 2.49, HBA 8, HBD 0, PSA 114.7, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12
InChIKey: ICCFXXDUYSPKOL-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 290.26, ALogP 1.92, HBA 7, HBD 0, PSA 109, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1
InChIKey: JTSLALYXYSRPGW-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Binding affinity to biotinylated BMP2K (unknown origin) incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based binding displacement assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 339.36, ALogP 3.75, HBA 4, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
InChIKey: GLDSKRNGVVYJAB-DQSJHHFOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora kinase A/TPX2 complex using gamma-[32P]ATP incubated for 1 hr by autoradiography
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 516.67, ALogP 5.37, HBA 5, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C
InChIKey: XDKYBPGIBVMHHB-KPKJPENVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.4, ALogP 4.51, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IYOZNYWYRADTNN-CTZQYXLCSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 519.65, ALogP 1.6, HBA 5, HBD 3, PSA 110.85, QED 0.51
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: FBPFZTCFMRRESA-JGWLITMVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccccc3)c(O)c2n(C)c1=O
InChIKey: JYLPPQVMEIEYRY-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 271.28, ALogP 0.94, HBA 5, HBD 2, PSA 80.02, QED 0.69
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
Assay: Binding constant for PCTK2 kinase domain
Measurement: Kd = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)n[nH]1
InChIKey: LBVKEEFIPBQIMD-JTQLQIEISA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human TrkB expressed in DHFR deficient CHO cells assessed as inhibition of human brain-derived neurotrophic factor-induced calcium influx by Fluo-4 AM dye based assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 391.84, ALogP 4.09, HBA 7, HBD 3, PSA 100.64, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIKey: BTCGQAJWZRCLRP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 270.2, ALogP 2.71, HBA 5, HBD 0, PSA 103.35, QED 0.53
Compound (SMILES): Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nc[nH]c2n1
InChIKey: NPXXCZXQTLRXTP-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.29, ALogP 1.53, HBA 10, HBD 2, PSA 162.54, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12
InChIKey: ICCFXXDUYSPKOL-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 3916 nM (pChEMBL 5.409999847412109)
Descriptors: MW 290.26, ALogP 1.92, HBA 7, HBD 0, PSA 109, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1
InChIKey: JTSLALYXYSRPGW-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to biotinylated GAK (unknown origin) incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based binding displacement assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 339.36, ALogP 3.75, HBA 4, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
InChIKey: GLDSKRNGVVYJAB-DQSJHHFOSA-N
Target: Aurora kinase B-A (SINGLE PROTEIN), Xenopus laevis
UniProt: Q6DE08
Assay: Inhibition of Xenopus laevis Aurora kinase B/INCEP complex using gamma-[32P]ATP incubated for 1 hr by autoradiography
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.67, ALogP 5.37, HBA 5, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C
InChIKey: XDKYBPGIBVMHHB-KPKJPENVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.4, ALogP 4.51, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IYOZNYWYRADTNN-CTZQYXLCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 519.65, ALogP 1.6, HBA 5, HBD 3, PSA 110.85, QED 0.51
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: FBPFZTCFMRRESA-JGWLITMVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccccc3)c(O)c2n(C)c1=O
InChIKey: JYLPPQVMEIEYRY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.28, ALogP 0.94, HBA 5, HBD 2, PSA 80.02, QED 0.69
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding constant for DDR2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)n[nH]1
InChIKey: LBVKEEFIPBQIMD-JTQLQIEISA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of recombinant human TrkC expressed in DHFR deficient CHO cells assessed as inhibition of human neurotrophin-3-induced calcium influx by Fluo-4 AM dye based assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 391.84, ALogP 4.09, HBA 7, HBD 3, PSA 100.64, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIKey: BTCGQAJWZRCLRP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.2, ALogP 2.71, HBA 5, HBD 0, PSA 103.35, QED 0.53
Compound (SMILES): Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nc[nH]c2n1
InChIKey: NPXXCZXQTLRXTP-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.29, ALogP 1.53, HBA 10, HBD 2, PSA 162.54, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12
InChIKey: ICCFXXDUYSPKOL-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 290.26, ALogP 1.92, HBA 7, HBD 0, PSA 109, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1
InChIKey: JTSLALYXYSRPGW-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to biotinylated GAK (unknown origin) incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based binding displacement assay
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 339.36, ALogP 3.75, HBA 4, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
InChIKey: GLDSKRNGVVYJAB-DQSJHHFOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora kinase B/INCEP complex expressed in Escherichia coli BL21 (DE3) using gamma-[32P]ATP incubated for 1 hr by autoradiography
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.67, ALogP 5.37, HBA 5, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C
InChIKey: XDKYBPGIBVMHHB-KPKJPENVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.4, ALogP 4.51, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IYOZNYWYRADTNN-CTZQYXLCSA-N
Target: Baculoviral IAP repeat-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P09
Assay: Displacement of fluorescently tagged SM5F from human cIAP-2 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 519.65, ALogP 1.6, HBA 5, HBD 3, PSA 110.85, QED 0.51
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: FBPFZTCFMRRESA-JGWLITMVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccccc3)c(O)c2n(C)c1=O
InChIKey: JYLPPQVMEIEYRY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 271.28, ALogP 0.94, HBA 5, HBD 2, PSA 80.02, QED 0.69