lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(O)cc2o1
InChIKey: IVJMJRRORVMRJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1
InChIKey: LNRMJBWADUSJTA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 263.34, ALogP 2.42, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@H](N)C[C@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-RTBURBONSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: HQGDPZPNAXRCSA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.45, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1cc(N)[nH]c2nc(-c3ccc(F)cc3)c(-c3ccncc3)c1-2
InChIKey: ADQZGIYHFQQPRB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.35, ALogP 3.97, HBA 4, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): CP(=O)(O)CCCN
InChIKey: NHVRIDDXGZPJTJ-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 137.12, ALogP 0.24, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): O=C(CCCCCCS)Nc1ccccc1
InChIKey: CFKBMXXDXYFDET-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 237.37, ALogP 3.51, HBA 2, HBD 2, PSA 29.1, QED 0.55
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human K562 cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-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 196.11
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1
InChIKey: GIZYIOOBBUHOBS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 382.37, ALogP 1.99, HBA 6, HBD 2, PSA 107.4, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(O)cc2o1
InChIKey: IVJMJRRORVMRJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 90.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1
InChIKey: LNRMJBWADUSJTA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOSox Q263A mutant
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 263.34, ALogP 2.42, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@H](N)C[C@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-RTBURBONSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: HQGDPZPNAXRCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.45, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1cc(N)[nH]c2nc(-c3ccc(F)cc3)c(-c3ccncc3)c1-2
InChIKey: ADQZGIYHFQQPRB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 334.35, ALogP 3.97, HBA 4, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): O=C(CCCCCCS)Nc1ccccc1
InChIKey: CFKBMXXDXYFDET-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 237.37, ALogP 3.51, HBA 2, HBD 2, PSA 29.1, QED 0.55
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-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 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human K562 cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-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 196.11
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1
InChIKey: GIZYIOOBBUHOBS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 382.37, ALogP 1.99, HBA 6, HBD 2, PSA 107.4, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1
InChIKey: LNRMJBWADUSJTA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOSox Q263N mutant
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 263.34, ALogP 2.42, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: HQGDPZPNAXRCSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 293.45, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1cc(N)[nH]c2nc(-c3ccc(F)cc3)c(-c3ccncc3)c1-2
InChIKey: ADQZGIYHFQQPRB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.35, ALogP 3.97, HBA 4, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): O=C(CCCCCCS)Nc1ccccc1
InChIKey: CFKBMXXDXYFDET-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 237.37, ALogP 3.51, HBA 2, HBD 2, PSA 29.1, QED 0.55
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from Adenosine A2A receptor in Sprague-Dawley rat striatal membranes
Measurement: Ki = 1.359 nM (pChEMBL 8.869999885559082)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1
InChIKey: GIZYIOOBBUHOBS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 382.37, ALogP 1.99, HBA 6, HBD 2, PSA 107.4, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1
InChIKey: LNRMJBWADUSJTA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOSox Y347F Y373F mutant
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 263.34, ALogP 2.42, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: HQGDPZPNAXRCSA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.45, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1cc(N)[nH]c2nc(-c3ccc(F)cc3)c(-c3ccncc3)c1-2
InChIKey: ADQZGIYHFQQPRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 334.35, ALogP 3.97, HBA 4, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins
Measurement: IC50 = 944.2 nM (pChEMBL 6.03000020980835)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1
InChIKey: GIZYIOOBBUHOBS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 382.37, ALogP 1.99, HBA 6, HBD 2, PSA 107.4, QED 0.78
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: HQGDPZPNAXRCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.45, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1cc(N)[nH]c2nc(-c3ccc(F)cc3)c(-c3ccncc3)c1-2
InChIKey: ADQZGIYHFQQPRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: IC50 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 334.35, ALogP 3.97, HBA 4, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 30 mins
Measurement: IC50 = 910.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1
InChIKey: GIZYIOOBBUHOBS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS by whole cell assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.37, ALogP 1.99, HBA 6, HBD 2, PSA 107.4, QED 0.78
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: HQGDPZPNAXRCSA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.45, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1cc(N)[nH]c2nc(-c3ccc(F)cc3)c(-c3ccncc3)c1-2
InChIKey: ADQZGIYHFQQPRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: Ki = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 334.35, ALogP 3.97, HBA 4, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human Adenosine A2A receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 60 mins
Measurement: IC50 = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: HQGDPZPNAXRCSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.45, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1cc(N)[nH]c2nc(-c3ccc(F)cc3)c(-c3ccncc3)c1-2
InChIKey: ADQZGIYHFQQPRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 334.35, ALogP 3.97, HBA 4, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells after 30 mins
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 90 mins
Measurement: IC50 = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: HQGDPZPNAXRCSA-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 293.45, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human Adenosine A3 receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 120 mins
Measurement: IC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa nuclear extract
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: HQGDPZPNAXRCSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.45, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) preincubated for 5 mins
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant human HDAC3/NCOR1 complex expressed in insect cells assessed as residual enzyme activity using fluorogenic Ac-LGK-ac-AMC as substrate for 30 mins by fluorescence analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) preincubated for 30 mins
Measurement: IC50 = 1166 nM (pChEMBL 5.929999828338623)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant human HDAC3/NCOR1 complex expressed in insect cells assessed as residual enzyme activity preincubated for 15 mins followed by addition of fluorogenic Ac-LGK-ac-AMC as substrate for 30 mins by fluorescence analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) preincubated for 60 mins
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant human HDAC3/NCOR1 complex expressed in insect cells assessed as residual enzyme activity preincubated for 30 mins followed by addition of fluorogenic Ac-LGK-ac-AMC as substrate for 30 mins by fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) preincubated for 90 mins
Measurement: IC50 = 1356 nM (pChEMBL 5.869999885559082)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant human HDAC3/NCOR1 complex expressed in insect cells assessed as residual enzyme activity preincubated for 1 hr followed by addition of fluorogenic Ac-LGK-ac-AMC as substrate for 30 mins by fluorescence analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inverse agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) preincubated for 120 mins
Measurement: IC50 = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant human HDAC3/NCOR1 complex expressed in insect cells assessed as residual enzyme activity preincubated for 2 hrs followed by addition of fluorogenic Ac-LGK-ac-AMC as substrate for 30 mins by fluorescence analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 0.678 nM (pChEMBL 9.170000076293945)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) preincubated for 5 mins
Measurement: IC50 = 658.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His-tagged human HDAC1 expressed in insect cells assessed as hydrolase activity using fluorogenic Ac-LGK-ac-AMC as substrate measured after 60 mins by fluorescence analysis
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) preincubated for 30 mins
Measurement: IC50 = 558.7 nM (pChEMBL 6.25)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant human HDAC2 expressed in insect cells assessed as hydrolase activity using fluorogenic AC-LGK-ac-AMC as substrate measured after 60 mins by fluorescence analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Competitive binding affinity to human adenosine A3 receptor expressed in CHO cells after 90 mins by flow cytometric analysis in presence of MRS5449
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) preincubated for 60 mins
Measurement: IC50 = 535.3 nM (pChEMBL 6.269999980926514)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant human HDAC3/NCOR1 complex expressed in insect cells assessed as residual enzyme activity preincubated for 1 hr followed by addition of fluorogenic Ac-LGK-ac-AMC as substrate for 30 mins by fluorescence analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 60119.8 nM (pChEMBL 4.21999979019165)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33