lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: AOFNEGJMWUVJQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by 5-5'-Dithiobis(2 nitrobenzoic acid)-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.46, ALogP 5.33, HBA 6, HBD 2, PSA 99.88, QED 0.38
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: ORZROTLRYOYVPB-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full-length recombinant human CYP46A1 assessed as cholesterol hydroxylation using cholesterol as substrate in presence of NADPH cytochrome P450 oxidoreductase by gas chromatography-mass spectrometry
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.55, ALogP 4.34, HBA 4, HBD 1, PSA 80.67, QED 0.57
Compound (SMILES): C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: NHAQNKDEUQPSIX-DXOCLGOBSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 334.37, ALogP 2.12, HBA 6, HBD 4, PSA 107.22, QED 0.43
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 after 60 mins by fluorescence assay
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: XXHWFLFMSNXBLK-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 188.25, ALogP 2.3, HBA 3, HBD 1, PSA 38.91, QED 0.59
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1
InChIKey: WFLHEXUTTRRXFJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.48, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: ORZROTLRYOYVPB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 396.55, ALogP 4.34, HBA 4, HBD 1, PSA 80.67, QED 0.57
Compound (SMILES): C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: NHAQNKDEUQPSIX-DXOCLGOBSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.37, ALogP 2.12, HBA 6, HBD 4, PSA 107.22, QED 0.43
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 after 60 mins by fluorescence assay
Measurement: IC50 = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: XXHWFLFMSNXBLK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 188.25, ALogP 2.3, HBA 3, HBD 1, PSA 38.91, QED 0.59
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: ORZROTLRYOYVPB-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 396.55, ALogP 4.34, HBA 4, HBD 1, PSA 80.67, QED 0.57
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 after 60 mins by fluorescence assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: XXHWFLFMSNXBLK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 188.25, ALogP 2.3, HBA 3, HBD 1, PSA 38.91, QED 0.59
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: ORZROTLRYOYVPB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: XXHWFLFMSNXBLK-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 188.25, ALogP 2.3, HBA 3, HBD 1, PSA 38.91, QED 0.59
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: ORZROTLRYOYVPB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: XXHWFLFMSNXBLK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 188.25, ALogP 2.3, HBA 3, HBD 1, PSA 38.91, QED 0.59
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: ORZROTLRYOYVPB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: ORZROTLRYOYVPB-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 17999.9 nM (pChEMBL 4.75)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: ORZROTLRYOYVPB-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 after 60 mins by fluorescence assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant human HDAC10 after 60 mins by fluorescence assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human recombinant KDAC8 using fluorophore-conjugated substrate measured as fluorigenic release of 7-amino-4-methylcoumarin by microtiter plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant KDAC6 using fluorophore-conjugated substrate measured as fluorigenic release of 7-amino-4-methylcoumarin by microtiter plate reader analysis
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant KDAC3 using fluorophore-conjugated substrate measured as fluorigenic release of 7-amino-4-methylcoumarin by microtiter plate reader analysis
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant KDAC1 using fluorophore-conjugated substrate measured as fluorigenic release of 7-amino-4-methylcoumarin by microtiter plate reader analysis
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC9 (amino acids 604- 1066) expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC3 co-expressed with NcoR2 in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC2 expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-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 = 7900.1 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 10.09 nM (pChEMBL 8)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 18.65 nM (pChEMBL 7.730000019073486)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 9.09 nM (pChEMBL 8.039999961853027)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2