lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)no1
InChIKey: ZPMCQPHGBGPKNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.84, ALogP 4.86, HBA 6, HBD 1, PSA 76.98, QED 0.62
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3nc4ccc(Cl)cc4s3)n2)c(Cl)c1
InChIKey: XABIDAQFJJMTAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.3, ALogP 5.84, HBA 6, HBD 1, PSA 63.84, QED 0.4
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1
InChIKey: QIYABHDIJFHOEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 417.27, ALogP 5.78, HBA 5, HBD 1, PSA 63.84, QED 0.4
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3ccc4ncc(OC(F)(F)F)cc4c3)n2)c(Cl)c1
InChIKey: HBTYATWGNXKNSB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 466.82, ALogP 6.02, HBA 6, HBD 1, PSA 73.07, QED 0.27
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3ccc4ncccc4c3)n2)c(Cl)c1
InChIKey: UBHDNCMVRICFAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 382.83, ALogP 5.12, HBA 5, HBD 1, PSA 63.84, QED 0.47
Compound (SMILES): Fc1ccc(-c2noc(CCCOc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1
InChIKey: VKLHWQFWOJTEBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 418.26, ALogP 5.74, HBA 5, HBD 0, PSA 61.04, QED 0.37
Compound (SMILES): CC(C)(C)c1ncc(OCCCc2nc(-c3ccc(F)cc3Cl)no2)cn1
InChIKey: GASFAQIEJVLYMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 390.85, ALogP 4.63, HBA 6, HBD 0, PSA 73.93, QED 0.57
Compound (SMILES): Fc1ccc(-c2noc(CCCCc3ccc4ncccc4c3)n2)c(Cl)c1
InChIKey: FSUSWHJMGXMKBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.84, ALogP 5.64, HBA 4, HBD 0, PSA 51.81, QED 0.41
Compound (SMILES): CC(C)C(=O)c1c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: BIHONVMOJSPPFL-RTBURBONSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionomycin-stimulated human PMNL using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 668.82, ALogP 7.15, HBA 10, HBD 5, PSA 186.5, QED 0.14
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): N=C1N[C@H]2[C@H](COC(N)=O)NC(=N)N3CCC(O)(O)[C@]23N1
InChIKey: RPQXVSUAYFXFJA-HGRQIUPRSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 299.29, ALogP -3.43, HBA 6, HBD 8, PSA 179.81, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccccc1C(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QUIFDUAAKRRGSP-YROCYRMSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 588.69, ALogP 0.57, HBA 7, HBD 7, PSA 234.63, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BVRYSOCIONUZJI-RFVSGWPVSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 576.63, ALogP -1.1, HBA 8, HBD 8, PSA 254.86, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)[C@@H](C)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: AXPWDMKWJUPXPM-NQERJWCQSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 579.7, ALogP 0.39, HBA 8, HBD 7, PSA 211.77, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FTSMHGMRYKGZGU-RTFZILSDSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 591.76, ALogP 2.06, HBA 7, HBD 6, PSA 191.54, QED 0.13
Compound (SMILES): O=C(O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIKey: XIYILCWDRBCFJW-RTWAWAEBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant Mdm2 F55W mutant expressed in Escherichia coli BL21 (DE3) cells by NMR ligand-protein binary titration
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.3, ALogP 5.56, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Agonist activity at rat recombinant TRPV2 receptor expressed in HEK293 cells assessed as stimulation of intracellular calcium level using Fluo4-AM dye based fluorimetric assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JKMFJIMTIXQDHF-KRCBVYEFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOP (unknown origin)
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 600.72, ALogP 2.27, HBA 7, HBD 4, PSA 151.06, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MUCJBMLSOAIPBH-ORYMTKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOP (unknown origin)
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 628.77, ALogP 3.05, HBA 7, HBD 4, PSA 151.06, QED 0.23
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIKey: XKXGRRZAMDHVGR-CPCREDONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 620.74, ALogP 4.24, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): [3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIKey: ZFUOLNAKPBFDIJ-VQBNBCTGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)/C=C/C(=O)O)cc3)c2)cc1
InChIKey: HZFPOTBCYPWQSH-QUMQEAAQSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at LPA3 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 488.45, ALogP 4.43, HBA 6, HBD 4, PSA 151.26, QED 0.31
Compound (SMILES): N=C(N)SCCN
InChIKey: NWPCXGGYSQHQGM-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 119.19, ALogP -0.43, HBA 3, HBD 3, PSA 75.89, QED 0.34
Compound (SMILES): N=C(N)SCCc1ccc(CCSC(=N)N)cc1
InChIKey: FZWGDUUJDZCYJR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: HIGRLDNHDGYWQJ-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of tabun-induced inhibition of human AChE assessed as dissociation constant using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition measured at 5 to 180 mins by Ellman's method
Measurement: Kd = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccccc3)[nH]c2n1
InChIKey: ZCULMARKDXJUJE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Inhibition of insulin receptor-mediated proliferation of mouse NIH/3T3 cells after 48 hrs by MTT assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.28, ALogP 4.64, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccccc3Cl)[nH]c2n1
InChIKey: ISXTVMIMVFTRIL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Inhibition of insulin receptor-mediated proliferation of mouse NIH/3T3 cells after 48 hrs by MTT assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.72, ALogP 5.29, HBA 4, HBD 3, PSA 79.62, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)Nc1ccccc1
InChIKey: JQERUKPESNWSQA-UIOOFZCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Opioid receptor delta 1 or Opioid receptor mu 1 antagonist activity tested in mouse vas deferens (MVD) along with, naloxone
Measurement: Kd = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 500.6, ALogP 2.59, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCn3nnc(-c4ccccc4F)n3)ccc21
InChIKey: HMRUGQIFAQWKBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.47, ALogP 4.64, HBA 6, HBD 1, PSA 77.63, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCC
InChIKey: YWEZXUNAYVCODW-RBUKOAKNSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Activation of recombinant human GPR55 expressed in HEK293 cells assessed as increase in [35S]-GTPgammaS stimulation incubated for 60 min by scintillation counting method
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2[nH]1
InChIKey: USVQTDLSVBRMCR-YGPDHOBYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 555.64, ALogP 3.04, HBA 6, HBD 5, PSA 161.64, QED 0.22
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4)no3)ccc21
InChIKey: LWGMCCRZWULJJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 428.47, ALogP 5.57, HBA 5, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O
InChIKey: MHPMAOLCNNEBOA-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 278.31, ALogP 3.12, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4Cl)no3)ccc21
InChIKey: VXLOUNWARGZFRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 462.91, ALogP 6.23, HBA 5, HBD 1, PSA 72.95, QED 0.32
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C)no3)ccc21
InChIKey: SSHGXSSBOQFBGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 442.49, ALogP 5.88, HBA 5, HBD 1, PSA 72.95, QED 0.36
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C#N)no3)ccc21
InChIKey: NVSKXWGRIBCWNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 453.48, ALogP 5.45, HBA 6, HBD 1, PSA 96.74, QED 0.37
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccncc4C#N)no3)ccc21
InChIKey: XFIKTRAACXFYRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 436.48, ALogP 4.7, HBA 7, HBD 1, PSA 109.63, QED 0.41
Compound (SMILES): O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1.[Na+].[Na+]
InChIKey: IFVGQKHFUZRWNA-ZPZFBZIMSA-L
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 459.46, ALogP 4, HBA 8, HBD 3, PSA 166.58, QED 0.3
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: UNCWHIJFMMDYME-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.32, ALogP 1.61, HBA 7, HBD 3, PSA 151, QED 0.42
Compound (SMILES): COc1ccc2cc(-c3cnccc3N)ccc2c1
InChIKey: WAIWXNYKRBBVSH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 expressed in insect microsomes
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 250.3, ALogP 3.49, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): COc1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: SEXSHORPOJSDHK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 expressed in insect microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(C4CCOCC4)no3)ccc21
InChIKey: BIBAWIYLLKCXHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 418.5, ALogP 4.66, HBA 6, HBD 1, PSA 82.18, QED 0.49
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccc(Cl)cc2c1
InChIKey: WKGLRZUKOWJGKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.25, ALogP 5.3, HBA 5, HBD 1, PSA 80.91, QED 0.46
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ncc(Cl)cc2c1
InChIKey: GUXZMJXQQKUUOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 432.24, ALogP 4.7, HBA 6, HBD 1, PSA 93.8, QED 0.49
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: SUFGFZIEEOBOMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 486.83, ALogP 5.61, HBA 7, HBD 1, PSA 90.14, QED 0.36
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nnc(N2CCCCC2)s1
InChIKey: LZJGVMWZHJLDFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 436.9, ALogP 3.94, HBA 8, HBD 1, PSA 97.04, QED 0.62
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1
InChIKey: JQBYRVOBEAOVDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 413.76, ALogP 5.12, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIKey: WLVORWCZCJGRGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.2, ALogP 5.77, HBA 4, HBD 1, PSA 68.02, QED 0.5
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)nc1
InChIKey: OEKIQSIIDRYSEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 414.75, ALogP 4.51, HBA 5, HBD 1, PSA 80.91, QED 0.62
Compound (SMILES): N#Cc1cc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cnc1OCC(F)(F)F
InChIKey: AZLFGSQKXKYODE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 469.78, ALogP 4.31, HBA 7, HBD 1, PSA 113.93, QED 0.51
Compound (SMILES): CC(C)(C)c1ncc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cn1
InChIKey: OLHXKPCTKJZNJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 403.85, ALogP 4.19, HBA 6, HBD 1, PSA 93.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)no1
InChIKey: LCXPPKCDKPVXLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 392.82, ALogP 4.39, HBA 6, HBD 1, PSA 94.05, QED 0.69
Compound (SMILES): N#Cc1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)cnc1OCC(F)(F)F
InChIKey: YVAYPXZJQGIWMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.8, ALogP 4.78, HBA 7, HBD 1, PSA 96.86, QED 0.39
Compound (SMILES): COc1ccc2cc(-c3cncc4ccccc34)ccc2c1
InChIKey: SGBOBLSELUHWRG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 expressed in insect microsomes
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.35, ALogP 5.06, HBA 2, HBD 0, PSA 22.12, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)no1
InChIKey: ZPMCQPHGBGPKNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 378.84, ALogP 4.86, HBA 6, HBD 1, PSA 76.98, QED 0.62
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3nc4ccc(Cl)cc4s3)n2)c(Cl)c1
InChIKey: XABIDAQFJJMTAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.3, ALogP 5.84, HBA 6, HBD 1, PSA 63.84, QED 0.4
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1
InChIKey: QIYABHDIJFHOEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 417.27, ALogP 5.78, HBA 5, HBD 1, PSA 63.84, QED 0.4
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3ccc4ncc(OC(F)(F)F)cc4c3)n2)c(Cl)c1
InChIKey: HBTYATWGNXKNSB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 466.82, ALogP 6.02, HBA 6, HBD 1, PSA 73.07, QED 0.27
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3ccc4ncccc4c3)n2)c(Cl)c1
InChIKey: UBHDNCMVRICFAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 382.83, ALogP 5.12, HBA 5, HBD 1, PSA 63.84, QED 0.47
Compound (SMILES): Fc1ccc(-c2noc(CCCOc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1
InChIKey: VKLHWQFWOJTEBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 418.26, ALogP 5.74, HBA 5, HBD 0, PSA 61.04, QED 0.37
Compound (SMILES): CC(C)(C)c1ncc(OCCCc2nc(-c3ccc(F)cc3Cl)no2)cn1
InChIKey: GASFAQIEJVLYMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.85, ALogP 4.63, HBA 6, HBD 0, PSA 73.93, QED 0.57
Compound (SMILES): Fc1ccc(-c2noc(CCCCc3ccc4ncccc4c3)n2)c(Cl)c1
InChIKey: FSUSWHJMGXMKBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 381.84, ALogP 5.64, HBA 4, HBD 0, PSA 51.81, QED 0.41
Compound (SMILES): CC(C)C(=O)c1c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: BIHONVMOJSPPFL-RTBURBONSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli JM109 using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 668.82, ALogP 7.15, HBA 10, HBD 5, PSA 186.5, QED 0.14
Compound (SMILES): N=C1N[C@H]2[C@H](COC(N)=O)NC(=N)N3CCC(O)(O)[C@]23N1
InChIKey: RPQXVSUAYFXFJA-HGRQIUPRSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 299.29, ALogP -3.43, HBA 6, HBD 8, PSA 179.81, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccccc1C(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QUIFDUAAKRRGSP-YROCYRMSSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 588.69, ALogP 0.57, HBA 7, HBD 7, PSA 234.63, QED 0.11
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)[C@@H](C)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: AXPWDMKWJUPXPM-NQERJWCQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 579.7, ALogP 0.39, HBA 8, HBD 7, PSA 211.77, QED 0.11
Compound (SMILES): O=C(O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIKey: XIYILCWDRBCFJW-RTWAWAEBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant Mdm2 F55W mutant expressed in Escherichia coli BL21 (DE3) cells by antagonist induced dissociation assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.3, ALogP 5.56, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at rat recombinant TRPV2 receptor expressed in HEK293 cells assessed as inhibition of 3 uM lysophosphatidylcholine-induced stimulation of intracellular calcium level using Fluo4-AM dye based fluorimetric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): [3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIKey: ZFUOLNAKPBFDIJ-VQBNBCTGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): N=C(N)SCCN
InChIKey: NWPCXGGYSQHQGM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 119.19, ALogP -0.43, HBA 3, HBD 3, PSA 75.89, QED 0.34
Compound (SMILES): N=C(N)SCCc1ccc(CCSC(=N)N)cc1
InChIKey: FZWGDUUJDZCYJR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: HIGRLDNHDGYWQJ-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to DFP-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with DFP for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)Nc1ccccc1
InChIKey: JQERUKPESNWSQA-UIOOFZCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Opioid receptor delta 1 or Opioid receptor mu 1 antagonist activity tested in mouse vas deferens (MVD) along with N,N-dimethyl-Dmt-Tic-OH
Measurement: Kd = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 500.6, ALogP 2.59, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2[nH]1
InChIKey: USVQTDLSVBRMCR-YGPDHOBYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as effect on deltorphin 2-induced response
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 555.64, ALogP 3.04, HBA 6, HBD 5, PSA 161.64, QED 0.22
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O
InChIKey: MHPMAOLCNNEBOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminus His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by chemiluminescence assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 278.31, ALogP 3.12, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C#N)no3)ccc21
InChIKey: NVSKXWGRIBCWNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 453.48, ALogP 5.45, HBA 6, HBD 1, PSA 96.74, QED 0.37
Compound (SMILES): O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1.[Na+].[Na+]
InChIKey: IFVGQKHFUZRWNA-ZPZFBZIMSA-L
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.46, ALogP 4, HBA 8, HBD 3, PSA 166.58, QED 0.3
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: UNCWHIJFMMDYME-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.32, ALogP 1.61, HBA 7, HBD 3, PSA 151, QED 0.42
Compound (SMILES): COc1ccc2cc(-c3cnccc3N)ccc2c1
InChIKey: WAIWXNYKRBBVSH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect microsomes
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 250.3, ALogP 3.49, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): COc1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: SEXSHORPOJSDHK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): COc1ccc2cc(-c3cncc4ccccc34)ccc2c1
InChIKey: SGBOBLSELUHWRG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect microsomes
Measurement: IC50 = 33110 nM (pChEMBL 4.480000019073486)
Descriptors: MW 285.35, ALogP 5.06, HBA 2, HBD 0, PSA 22.12, QED 0.51
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Displacement of 6-amino-9-(2-((4-((2-((6-((5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamido)-2-methylphenyl)carbamoyl)quinolin-2-yl)oxy)ethyl)amino)-4-oxobutyl)(methyl)carbamoyl)phenyl)-3-imino-3H-xanthene-4,5-disulfonic acid from pirin (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): N=C1N[C@H]2[C@H](COC(N)=O)NC(=N)N3CCC(O)(O)[C@]23N1
InChIKey: RPQXVSUAYFXFJA-HGRQIUPRSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 299.29, ALogP -3.43, HBA 6, HBD 8, PSA 179.81, QED 0.24
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 receptor expressed in HEK293 cells assessed as stimulation of intracellular calcium level using Fluo4-AM dye based fluorimetric assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): [3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIKey: ZFUOLNAKPBFDIJ-VQBNBCTGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): N=C(N)SCCN
InChIKey: NWPCXGGYSQHQGM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 119.19, ALogP -0.43, HBA 3, HBD 3, PSA 75.89, QED 0.34
Compound (SMILES): N=C(N)SCCc1ccc(CCSC(=N)N)cc1
InChIKey: FZWGDUUJDZCYJR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 23109.3 nM (pChEMBL 4.639999866485596)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: HIGRLDNHDGYWQJ-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with paraoxon for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 13380 nM (pChEMBL 4.869999885559082)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)Nc1ccccc1
InChIKey: JQERUKPESNWSQA-UIOOFZCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor by mouse vas deferens assay
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 500.6, ALogP 2.59, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C#N)no3)ccc21
InChIKey: NVSKXWGRIBCWNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 453.48, ALogP 5.45, HBA 6, HBD 1, PSA 96.74, QED 0.37
Compound (SMILES): O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1.[Na+].[Na+]
InChIKey: IFVGQKHFUZRWNA-ZPZFBZIMSA-L
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 459.46, ALogP 4, HBA 8, HBD 3, PSA 166.58, QED 0.3
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: UNCWHIJFMMDYME-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human GST-tagged Shp2 (205 to 593 residues) expressed Escherichia coli DH5alpha assessed as inhibition of PTP activity using DiFMUP as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.32, ALogP 1.61, HBA 7, HBD 3, PSA 151, QED 0.42
Compound (SMILES): COc1ccc2cc(-c3cnccc3N)ccc2c1
InChIKey: WAIWXNYKRBBVSH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect microsomes
Measurement: IC50 = 21070 nM (pChEMBL 4.679999828338623)
Descriptors: MW 250.3, ALogP 3.49, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): COc1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: SEXSHORPOJSDHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect microsomes
Measurement: IC50 = 1913 nM (pChEMBL 5.71999979019165)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): COc1ccc2cc(-c3cncc4ccccc34)ccc2c1
InChIKey: SGBOBLSELUHWRG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect microsomes
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.35, ALogP 5.06, HBA 2, HBD 0, PSA 22.12, QED 0.51
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): N=C1N[C@H]2[C@H](COC(N)=O)NC(=N)N3CCC(O)(O)[C@]23N1
InChIKey: RPQXVSUAYFXFJA-HGRQIUPRSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.29, ALogP -3.43, HBA 6, HBD 8, PSA 179.81, QED 0.24
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 receptor expressed in HEK293 cells assessed as inhibition of 100 uM allyl isothiocyanate-induced stimulation of intracellular calcium level using Fluo4-AM dye based fluorimetric assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): [3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIKey: ZFUOLNAKPBFDIJ-VQBNBCTGSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): N=C(N)SCCN
InChIKey: NWPCXGGYSQHQGM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 119.19, ALogP -0.43, HBA 3, HBD 3, PSA 75.89, QED 0.34
Compound (SMILES): N=C(N)SCCc1ccc(CCSC(=N)N)cc1
InChIKey: FZWGDUUJDZCYJR-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47