lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCC(C(C)C)C(O)C1
InChIKey: NOOLISFMXDJSKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as increase in current amplitude at +80 mV holding potential by whole cell patch-clamp assay
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 156.27, ALogP 2.44, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CN(C)Cc1c[nH]c2ccccc12
InChIKey: OCDGBSUVYYVKQZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 174.25, ALogP 2.23, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: QTFCKBFCXDAZIU-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 418.86, ALogP 3.75, HBA 8, HBD 2, PSA 102.44, QED 0.65
Compound (SMILES): O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIKey: OOUGLTULBSNHNF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.25, ALogP 3.24, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: ZAINQQRFGATLID-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in IL-1beta-stimulated human HepG2 cells assessed as inhibition of AP1 response element-induced IL-6 production by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O
InChIKey: RCEFMOGVOYEGJN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.3, ALogP 2.87, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: DMXROUYLQHFRCS-GIORXHJXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 enzyme using flurogenic Ac-LeuGlyLys (Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 514.62, ALogP 1.31, HBA 5, HBD 5, PSA 153.7, QED 0.33
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIKey: UFICVEHDQUKCEA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: CHRM2
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: WVXZZGALNSGPLY-XNTDXEJSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1
InChIKey: GZRJCYVPKHGRLM-MTJSOVHGSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 476.51, ALogP 4.94, HBA 6, HBD 2, PSA 116.92, QED 0.48
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: VXDQDIVHBFUZKI-PGACXJNKSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  11341.57 nM (pChEMBL 4.945000171661377)
Descriptors: MW 337.42, ALogP 3.15, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: TUQJXQLTYBPFIW-QXYPORFMSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.37, ALogP 2.51, HBA 5, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(C)c1
InChIKey: TYNCKJHZTHKMLM-BKUYFWCQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.53, ALogP 4.47, HBA 6, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.53, ALogP 6.36, HBA 7, HBD 2, PSA 97.62, QED 0.27
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: TWWKXZDIDHDHRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1x binding buffer (20% SeaBlock, 0.17xPBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1xPBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1xPBS, 0.05% Tween 20, 0.5 uM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: IC50 = 0.996 nM (pChEMBL 9)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCCNC4)n3)n2c1
InChIKey: SZFYZDIPRMLBDC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1x binding buffer (20% SeaBlock, 0.17xPBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1xPBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1xPBS, 0.05% Tween 20, 0.5 uM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: GJJFMKBJSRMPLA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: QKNOLJBQLJGNKI-LFUPQXEOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 enzyme using flurogenic Ac-LeuGlyLys (Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 530.62, ALogP 1.01, HBA 6, HBD 6, PSA 173.93, QED 0.27
Compound (SMILES): CC1CCC(C(C)C)C(O)C1
InChIKey: NOOLISFMXDJSKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 156.27, ALogP 2.44, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CN(C)Cc1c[nH]c2ccccc12
InChIKey: OCDGBSUVYYVKQZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 174.25, ALogP 2.23, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: QTFCKBFCXDAZIU-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.86, ALogP 3.75, HBA 8, HBD 2, PSA 102.44, QED 0.65
Compound (SMILES): O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIKey: OOUGLTULBSNHNF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.25, ALogP 3.24, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O
InChIKey: RCEFMOGVOYEGJN-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.3, ALogP 2.87, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: DMXROUYLQHFRCS-GIORXHJXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 enzyme using Ac-LeuGlyLys (tfa)-AMC as substrate after 15 to 30 mins
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 514.62, ALogP 1.31, HBA 5, HBD 5, PSA 153.7, QED 0.33
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIKey: UFICVEHDQUKCEA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR1
Measurement: IC50 = 4360.9 nM (pChEMBL 5.360000133514404)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: WVXZZGALNSGPLY-XNTDXEJSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1
InChIKey: GZRJCYVPKHGRLM-MTJSOVHGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 476.51, ALogP 4.94, HBA 6, HBD 2, PSA 116.92, QED 0.48
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: VXDQDIVHBFUZKI-PGACXJNKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.42, ALogP 3.15, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: TUQJXQLTYBPFIW-QXYPORFMSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.37, ALogP 2.51, HBA 5, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(C)c1
InChIKey: TYNCKJHZTHKMLM-BKUYFWCQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.53, ALogP 4.47, HBA 6, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Binding constant for SRPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.53, ALogP 6.36, HBA 7, HBD 2, PSA 97.62, QED 0.27
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: TWWKXZDIDHDHRF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with 3-fold serial dilution starting at 10 uM, and are relative to DMSO, the negative control. The positive control, Staurosporine, was tested in a 10-dose IC50 mode with 4-fold serial dilution starting at 20 uM. Reactions were carried out at 10 uM ATP. Curve fits were performed to determine IC50 where the enzyme activities at the highest concentration of compounds were less than 65%.
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCCNC4)n3)n2c1
InChIKey: SZFYZDIPRMLBDC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with 3-fold serial dilution starting at 10 uM, and are relative to DMSO, the negative control. The positive control, Staurosporine, was tested in a 10-dose IC50 mode with 4-fold serial dilution starting at 20 uM. Reactions were carried out at 10 uM ATP. Curve fits were performed to determine IC50 where the enzyme activities at the highest concentration of compounds were less than 65%.
Measurement: IC50 < 0.508 nM (pChEMBL 9.293999671936035)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: GJJFMKBJSRMPLA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: QKNOLJBQLJGNKI-LFUPQXEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 enzyme using flurogenic Ac-LeuGlyLys (Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 530.62, ALogP 1.01, HBA 6, HBD 6, PSA 173.93, QED 0.27
Compound (SMILES): CC1CCC(C(C)C)C(O)C1
InChIKey: NOOLISFMXDJSKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 156.27, ALogP 2.44, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CN(C)Cc1c[nH]c2ccccc12
InChIKey: OCDGBSUVYYVKQZ-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 174.25, ALogP 2.23, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: QTFCKBFCXDAZIU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by fluorometric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 418.86, ALogP 3.75, HBA 8, HBD 2, PSA 102.44, QED 0.65
Compound (SMILES): O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIKey: OOUGLTULBSNHNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.25, ALogP 3.24, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O
InChIKey: RCEFMOGVOYEGJN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.3, ALogP 2.87, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: DMXROUYLQHFRCS-GIORXHJXSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of GST-tagged recombinant human HDAC3/NcoR1 enzyme using flurogenic Ac-LeuGlyLys (Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.62, ALogP 1.31, HBA 5, HBD 5, PSA 153.7, QED 0.33
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIKey: UFICVEHDQUKCEA-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3
Measurement: IC50 = 2448.46 nM (pChEMBL 5.610000133514404)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: WVXZZGALNSGPLY-XNTDXEJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, QED 0.45
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: VXDQDIVHBFUZKI-PGACXJNKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 337.42, ALogP 3.15, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: TUQJXQLTYBPFIW-QXYPORFMSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.37, ALogP 2.51, HBA 5, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(C)c1
InChIKey: TYNCKJHZTHKMLM-BKUYFWCQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 475.53, ALogP 4.47, HBA 6, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding constant for AURKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.53, ALogP 6.36, HBA 7, HBD 2, PSA 97.62, QED 0.27
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: TWWKXZDIDHDHRF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with 3-fold serial dilution starting at 10 uM, and are relative to DMSO, the negative control. The positive control, Staurosporine, was tested in a 10-dose IC50 mode with 4-fold serial dilution starting at 20 uM. Reactions were carried out at 10 uM ATP. Curve fits were performed to determine IC50 where the enzyme activities at the highest concentration of compounds were less than 65%.
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: GJJFMKBJSRMPLA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CC1CCC(C(C)C)C(O)C1
InChIKey: NOOLISFMXDJSKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Agonist activity at mouse TRPA1 expressed in CHO cells assessed as increase in calcium influx by patch clamp electrophysiology method
Measurement: EC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 156.27, ALogP 2.44, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIKey: OOUGLTULBSNHNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.25, ALogP 3.24, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O
InChIKey: RCEFMOGVOYEGJN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.3, ALogP 2.87, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: DMXROUYLQHFRCS-GIORXHJXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 enzyme using flurogenic Ac-LeuGlyLys (Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 514.62, ALogP 1.31, HBA 5, HBD 5, PSA 153.7, QED 0.33
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIKey: UFICVEHDQUKCEA-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 1976.87 nM (pChEMBL 5.699999809265137)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: WVXZZGALNSGPLY-XNTDXEJSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, QED 0.45
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: VXDQDIVHBFUZKI-PGACXJNKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.15, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: TUQJXQLTYBPFIW-QXYPORFMSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.37, ALogP 2.51, HBA 5, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(C)c1
InChIKey: TYNCKJHZTHKMLM-BKUYFWCQSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684]
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 475.53, ALogP 4.47, HBA 6, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Binding constant for CAMK2D kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.53, ALogP 6.36, HBA 7, HBD 2, PSA 97.62, QED 0.27
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: TWWKXZDIDHDHRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with 3-fold serial dilution starting at 10 uM, and are relative to DMSO, the negative control. The positive control, Staurosporine, was tested in a 10-dose IC50 mode with 4-fold serial dilution starting at 20 uM. Reactions were carried out at 10 uM ATP. Curve fits were performed to determine IC50 where the enzyme activities at the highest concentration of compounds were less than 65%.
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCCNC4)n3)n2c1
InChIKey: SZFYZDIPRMLBDC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with 3-fold serial dilution starting at 10 uM, and are relative to DMSO, the negative control. The positive control, Staurosporine, was tested in a 10-dose IC50 mode with 4-fold serial dilution starting at 20 uM. Reactions were carried out at 10 uM ATP. Curve fits were performed to determine IC50 where the enzyme activities at the highest concentration of compounds were less than 65%.
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: GJJFMKBJSRMPLA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luminescence assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CC1CCC(C(C)C)C(O)C1
InChIKey: NOOLISFMXDJSKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at full length rat TRPA1 transfected in HEK293F cells assessed as increase in Ca2+ influx by FLIPR calcium assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 156.27, ALogP 2.44, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIKey: OOUGLTULBSNHNF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.25, ALogP 3.24, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O
InChIKey: RCEFMOGVOYEGJN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 311.3, ALogP 2.87, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: DMXROUYLQHFRCS-GIORXHJXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 enzyme using flurogenic Ac-LeuGlyLys (Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 514.62, ALogP 1.31, HBA 5, HBD 5, PSA 153.7, QED 0.33
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIKey: UFICVEHDQUKCEA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35
Measurement: IC50 = 4246.68 nM (pChEMBL 5.369999885559082)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: WVXZZGALNSGPLY-XNTDXEJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, QED 0.45
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: VXDQDIVHBFUZKI-PGACXJNKSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.42, ALogP 3.15, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: TUQJXQLTYBPFIW-QXYPORFMSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 309.37, ALogP 2.51, HBA 5, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(C)c1
InChIKey: TYNCKJHZTHKMLM-BKUYFWCQSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 475.53, ALogP 4.47, HBA 6, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Binding constant for TLK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.53, ALogP 6.36, HBA 7, HBD 2, PSA 97.62, QED 0.27
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: TWWKXZDIDHDHRF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with 3-fold serial dilution starting at 10 uM, and are relative to DMSO, the negative control. The positive control, Staurosporine, was tested in a 10-dose IC50 mode with 4-fold serial dilution starting at 20 uM. Reactions were carried out at 10 uM ATP. Curve fits were performed to determine IC50 where the enzyme activities at the highest concentration of compounds were less than 65%.
Measurement: IC50 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCCNC4)n3)n2c1
InChIKey: SZFYZDIPRMLBDC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with 3-fold serial dilution starting at 10 uM, and are relative to DMSO, the negative control. The positive control, Staurosporine, was tested in a 10-dose IC50 mode with 4-fold serial dilution starting at 20 uM. Reactions were carried out at 10 uM ATP. Curve fits were performed to determine IC50 where the enzyme activities at the highest concentration of compounds were less than 65%.
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: GJJFMKBJSRMPLA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): Cc1cc(O)cc2c1-c1ccc(O)c(C)c1OC2C
InChIKey: ACLQWAFSCNOYRE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 256.3, ALogP 3.84, HBA 3, HBD 2, PSA 49.69, QED 0.75
Compound (SMILES): Cc1c(O)ccc2c1OC(C)c1c-2ccc(O)c1C
InChIKey: SKULOBHFUJYXEB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 256.3, ALogP 3.84, HBA 3, HBD 2, PSA 49.69, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)Cc2cc(C(CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: JLZIFHBFOCXHRG-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 515.53, ALogP 3.35, HBA 6, HBD 7, PSA 202.48, QED 0.13
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)cc(Cl)c4)c3O)nc2c1
InChIKey: BZZQVFHYBGJMFK-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 513.34, ALogP 4.84, HBA 5, HBD 6, PSA 173.38, QED 0.15
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OCC(=O)N5CCOCC5)ccc4n3)[C@H]12
InChIKey: QWIQZDFIOVSVBI-ITADSPJWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.63, ALogP 4.49, HBA 6, HBD 0, PSA 77.96, QED 0.56
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1)C(=O)O
InChIKey: RFDJLVVGZMAGPH-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 478.46, ALogP 5.7, HBA 5, HBD 1, PSA 85.97, QED 0.3
Compound (SMILES): N#CCN(C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2)C1CC1
InChIKey: AHTNCGGNVGSCNK-XWWZASNVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 287.41, ALogP 2.04, HBA 3, HBD 1, PSA 70.12, QED 0.8
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(Cl)nc3N21
InChIKey: PKOPGQYFQBKBPB-VXNVDRBHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 223.71, ALogP 1.46, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): C[C@@H]1CNC[C@@H]2Cc3ccc(Cl)nc3N21
InChIKey: PKOPGQYFQBKBPB-APPZFPTMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 223.71, ALogP 1.46, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): C/N=C(N)/N=C(\N)Nc1cc2ccccc2c2ccccc12
InChIKey: HPIFGVIJVOGIGI-UHFFFAOYSA-N
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of PP2C alpha
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.36, ALogP 2.66, HBA 1, HBD 3, PSA 88.79, QED 0.37
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(-c5cccc(C(F)(F)F)c5)ccc4n3)[C@H]12
InChIKey: PHXQLDBSWKNAJE-QAIZTSSWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 505.58, ALogP 7.94, HBA 3, HBD 0, PSA 39.19, QED 0.34
Compound (SMILES): CCCC(=O)Nc1ccc2nc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)ccc2c1
InChIKey: LMVCJVAQGNCMEQ-CZCAORCASA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 446.59, ALogP 5.99, HBA 4, HBD 1, PSA 68.29, QED 0.57
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OCc1ccccc1.N
InChIKey: IUGVYTKYSRTEOE-LMOVPXPDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 419.46, ALogP 1.71, HBA 5, HBD 3, PSA 125.04, QED 0.63
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1coc2ccccc12.N
InChIKey: XSGBZNMTBWQNDI-FYZYNONXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 457.51, ALogP 2.28, HBA 5, HBD 3, PSA 128.95, QED 0.49
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2cc3oc(=O)cc(C(F)(F)F)c3cc2Cl)cc1)C(=O)O
InChIKey: CWUURBSFHNKTIB-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 512.91, ALogP 6.36, HBA 5, HBD 1, PSA 85.97, QED 0.25
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO
InChIKey: MAVDNGWEBZTACC-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 414.51, ALogP 0.45, HBA 7, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): Nc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIKey: KLALEUZAQNFFBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.24, ALogP 4.28, HBA 6, HBD 3, PSA 85.09, QED 0.57
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(NC(=O)C(C)(C)C)ccc4n3)[C@H]12
InChIKey: KNXHHKYMMLRWLR-KKFQTBHASA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 2151 nM (pChEMBL 5.670000076293945)
Descriptors: MW 460.62, ALogP 6.24, HBA 4, HBD 1, PSA 68.29, QED 0.55
Compound (SMILES): CC(=O)N1Cc2ccc(NC(=O)c3ccccc3)cc2CCc2ccccc21
InChIKey: HXUMISARVNWILI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 370.45, ALogP 4.59, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): NC(=O)c1cc(C(=O)O)cc(-c2ccc(-c3ccccc3)cc2)c1
InChIKey: LAZPCGBRHLARSI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Competitive inhibition against human DHODH
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.34, ALogP 3.82, HBA 2, HBD 2, PSA 80.39, QED 0.77
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCO)cc2)[C@H]1C(=O)NO
InChIKey: MLHIPHSANXGLHI-INIZCTEOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.53, ALogP 0.84, HBA 7, HBD 3, PSA 116.17, QED 0.35
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCCO)cc2)[C@H]1C(=O)NO
InChIKey: GHZXWVPNZMUKBT-KRWDZBQOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.56, ALogP 1.23, HBA 7, HBD 3, PSA 116.17, QED 0.25