lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1C(F)(F)F
InChIKey: PBQRVFIQLIIDAE-OWBHPGMISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.3, ALogP 3.95, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO
InChIKey: BWDQBBCUWLSASG-MDZDMXLPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in HEK293 cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 379.46, ALogP 2.72, HBA 4, HBD 4, PSA 88.59, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCCC5)c4n3)cc2)CC1
InChIKey: WILYEZRGOZWPED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.55, ALogP 3.79, HBA 7, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): N#C/C(C(=O)Nc1ccc(-c2ccco2)cc1)=C(/O)C1CC1
InChIKey: ABEKOEKMOABPKU-PEZBUJJGSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 294.31, ALogP 3.63, HBA 4, HBD 2, PSA 86.26, QED 0.51
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: RYMPNGRNVBLMDN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity against M4 muscarinic receptor expressed in RBL-2H3 Mast cells.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.73, ALogP 4.63, HBA 10, HBD 0, PSA 76.5, QED 0.37
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: TWGGDUAUQDVEQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in A9 L cells.
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 466.73, ALogP 4.1, HBA 10, HBD 0, PSA 58.04, QED 0.43
Compound (SMILES): CC(=O)NCCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c2NCC(C)C3)CC1
InChIKey: SQACETROGWGSPX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for the inhibitory activity against human thrombin
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 535.72, ALogP 0.76, HBA 6, HBD 5, PSA 172.01, QED 0.16
Compound (SMILES): CC(=O)N1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: DUBAGCAHNNYUJQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.42, ALogP 3.62, HBA 2, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): CC(=O)C1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: RYHBLWVQRUGERI-PGMHBOJBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 351.88, ALogP 5.41, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1C1CC2CCC1C2
InChIKey: PETCVZZPKYJZAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 473.62, ALogP 4.89, HBA 7, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): CN1CCC=C(c2nsnc2SCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: CBWXXWKUMAETMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in A9 L cells.
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 452.7, ALogP 3.71, HBA 10, HBD 0, PSA 58.04, QED 0.47
Compound (SMILES): CC(=O)N1CCC(=C2c3cc(Cl)c(Cl)cc3CCc3cccnc32)CC1
InChIKey: JMNWUROIQQVCMZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 387.31, ALogP 4.93, HBA 2, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cn(C)cn2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O
InChIKey: ZVNAGIOSBBTQDF-QCZWDIFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 680.85, ALogP 2.21, HBA 9, HBD 3, PSA 155.33, QED 0.26
Compound (SMILES): CC(=O)N1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1
InChIKey: BUXBWYJPEXONLX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 326.83, ALogP 4.18, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(OC)cc3)c3c2CCCC3)cc1
InChIKey: QBHFMNOQYWUXOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.43, ALogP 5.24, HBA 2, HBD 1, PSA 34.25, QED 0.71
Compound (SMILES): CC(C)(C)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JMZSIRYUEMQBSO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.95, ALogP 5.3, HBA 2, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(C(F)(F)F)c3)CCC2)cc1
InChIKey: KMFSVMARBYQHSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.39, ALogP 5.34, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cc1
InChIKey: OMWLEOXFHNLCJC-QGOAFFKASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 550.66, ALogP 4.89, HBA 5, HBD 2, PSA 100.63, QED 0.29
Compound (SMILES): Cc1ccc2cccc(OCc3c(/C=C/c4ccncc4)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3/C=C/c3ccncc3)c2n1
InChIKey: CCYWCCDLLZMAGA-SBSDBBAQSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 775.91, ALogP 9.01, HBA 8, HBD 1, PSA 123.09, QED 0.11
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: BVWNSRHZVHDVLM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity against M4 muscarinic receptor expressed in RBL-2H3 Mast cells.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.67, ALogP 3.85, HBA 10, HBD 0, PSA 76.5, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccn3nccc23)CC1
InChIKey: CXWMHNWEROVFMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): OB(O)c1ccc(F)cc1
InChIKey: LBUNNMJLXWQQBY-UHFFFAOYSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P26637
Assay: Inhibition of Saccharomyces cerevisiae cytoplasmic leucyl-tRNA synthetase assessed as tRNA amino-acylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 139.92
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C(=O)OC
InChIKey: CAAHFTSIXKSWPY-FSYRHIKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of opioid receptor kappa by displacing 0.5 nM [3H]bremazocine in guinea pig brain membrane
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 512.61, ALogP 3.98, HBA 6, HBD 2, PSA 84.02, QED 0.38
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2CCC3)cc1
InChIKey: VBIMVLOIUBLUKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 295.33, ALogP 5.12, HBA 0, HBD 1, PSA 15.79, QED 0.68
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(OCC(=C)C(=O)OC)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4)C(=O)OC
InChIKey: OENOSKJZARWWAW-GULDIMLMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of opioid receptor kappa by displacing 0.5 nM [3H]bremazocine in guinea pig brain membrane
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 858, ALogP 4.63, HBA 12, HBD 3, PSA 152.25, QED 0.17
Compound (SMILES): CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: CAHCBJPUTCKATP-FAWZKKEFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of opioid receptor kappa by displacing 0.5 nM [3H]bremazocine in guinea pig brain membrane
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: YJYMXCFUNVLJOC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK 293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc3ccnn23)CC1
InChIKey: XVKBKIBQGMWRDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): OB(O)c1csc2ccccc12
InChIKey: QVANIYYVZZLQJP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 178.02
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c(O)c2ncccc12
InChIKey: VNHOFPGOOLRCLG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.6, ALogP 2.5, HBA 4, HBD 1, PSA 76.26, QED 0.6
Compound (SMILES): c1ccc([C@H]2N[C@H](c3ccccc3)c3ccccc32)cc1
InChIKey: MNWVQMKBLDPGPW-WOJBJXKFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 271.36, ALogP 4.47, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): c1ccc(-c2cn3c(c2-c2ccccc2)CCC3)cc1
InChIKey: KTNZDKBUNJCAGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.35, ALogP 4.77, HBA 1, HBD 0, PSA 4.93, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccnn3c2)CC1
InChIKey: YZQXLVIDXVUDPY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): OB(O)[C@@H]1CCOC1
InChIKey: IRBSKLMCHCHFQE-SCSAIBSYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Compound was tested for its specificity against AmpC beta-lactamase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 115.92
Compound (SMILES): c1ccc(-c2[nH]c(-c3ccccc3)c3c2CCCC3)cc1
InChIKey: UPVCGINOYOTKTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 273.38, ALogP 5.23, HBA 0, HBD 1, PSA 15.79, QED 0.66
Compound (SMILES): c1ccc(-c2[nH]c(-c3ccccc3)c3c2CCC3)cc1
InChIKey: QYSGPZTTXAXARH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 259.35, ALogP 4.84, HBA 0, HBD 1, PSA 15.79, QED 0.68
Compound (SMILES): CC1=C(C)Cc2c(c(-c3ccccc3)n(C)c2-c2ccccc2)C1
InChIKey: ACNHZSWLZCKIAM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse macrophage COX2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.44, ALogP 5.79, HBA 1, HBD 0, PSA 4.93, QED 0.53
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(-n4ccnc4)cc3)c3c2CCCC3)cc1
InChIKey: RULFVHVCCYMYFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.43, ALogP 5.55, HBA 2, HBD 1, PSA 33.61, QED 0.51
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JLVNEHKORQFVQJ-PYIJOLGTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for the binding affinity against the Delta opioid receptor in guinea pig brain using [3H]DPDPE
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 343.42, ALogP 1.32, HBA 5, HBD 3, PSA 73.16, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccn3nccc3c2)CC1
InChIKey: CNARPAZVQVCVGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Br)cn1)=C(/O)C1CC1
InChIKey: XJGRCOKNYUHRIO-LUAWRHEFSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 308.13, ALogP 2.53, HBA 4, HBD 2, PSA 86.01, QED 0.51
Compound (SMILES): CC1=C(C)Cc2c(-c3ccccc3)[nH]c(-c3ccccc3)c2C1
InChIKey: GFJJQECNHHNDBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 299.42, ALogP 5.78, HBA 0, HBD 1, PSA 15.79, QED 0.58
Compound (SMILES): CC1Cc2c(-c3ccccc3)[nH]c(-c3ccccc3)c2CC1C
InChIKey: PEIGDJODVZVECV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.43, ALogP 5.72, HBA 0, HBD 1, PSA 15.79, QED 0.62
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-XZWHSSHBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Evaluated for Functional Activity at Melanocortin-4 receptor as effective concentration at 50% maximum CMP accumulation
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): Cn1nnnc1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: IJYUZXAPJHBRJR-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Evaluated for Functional Activity at Melanocortin-4 receptor as effective concentration at 50% maximum CMP accumulation
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 604.2, ALogP 4.04, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4[C@](C)(O)CCC)[C@@H](C2)N(C)CC[C@]315)C(=O)OC
InChIKey: ORWZTKJMAQGECS-TVQXRLMPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of opioid receptor kappa by displacing 0.5 nM [3H]bremazocine in guinea pig brain membrane
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 509.64, ALogP 3.57, HBA 7, HBD 1, PSA 77.46, QED 0.33
Compound (SMILES): OB(O)c1cc2ccccc2o1
InChIKey: PKRRNTJIHGOMRC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Compound was tested for its specificity against AmpC beta-lactamase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 161.95
Compound (SMILES): Clc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)c3c2CCCC3)cc1
InChIKey: NRAWDOUOQWSMJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 342.27, ALogP 6.53, HBA 0, HBD 1, PSA 15.79, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3cc(F)c(F)c(F)c3)CCC2)cc1
InChIKey: DVFONKNOKNLESB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.37, ALogP 3.85, HBA 2, HBD 1, PSA 60.16, QED 0.85
Compound (SMILES): O=Cc1ccc(B(O)O)cc1
InChIKey: VXWBQOJISHAKKM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 149.94
Compound (SMILES): C/C=C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UESNVTODOWTBGN-MXOBTGDISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 296.25, ALogP 3.56, HBA 3, HBD 2, PSA 73.12, QED 0.39
Compound (SMILES): N=CCC(O)CC1CCN(c2ccccc2Oc2ccccc2)CC1
InChIKey: MOVYLDZUBGRMTA-UHFFFAOYSA-N
Target: Beta-casein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02665
Assay: Compound was tested for binding affinity against native Alpha-1B adrenergic receptor from rat liver using radioligand ([3H]prazosin) binding assay
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 338.45, ALogP 4.49, HBA 4, HBD 2, PSA 56.55, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-SJORKVTESA-N
Target: Beta-casein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02665
Assay: Compound was tested for binding affinity against native Alpha-1B adrenergic receptor from rat liver using radioligand ([3H]prazosin) binding assay
Measurement: Ki = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): C=C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UOMILQYBGRCGMX-KHPPLWFESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 282.22, ALogP 3.17, HBA 3, HBD 2, PSA 73.12, QED 0.39
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CC1
InChIKey: IKNOIAXAHSRIGK-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 296.25, ALogP 3.39, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cn1)=C(/O)C1CC1
InChIKey: XOVNVZLAHBIRPE-LUAWRHEFSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 297.24, ALogP 2.78, HBA 4, HBD 2, PSA 86.01, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[te]2)CC1
InChIKey: OPCZQJWXLOJWEW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 519.12
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1Br
InChIKey: ZNXVNCRTUGFDGC-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.17, ALogP 3.44, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1Cl
InChIKey: VYTUYOJUJYQVQO-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 276.72, ALogP 3.33, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: KHSWLMSHZNGFRT-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 242.28, ALogP 2.68, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): N#C/C(C(=O)Nc1ccccc1)=C(/O)C1CC1
InChIKey: ODGYCRANMNGGJW-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 228.25, ALogP 2.37, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(/C=C/C(=O)NO)cc3)c2c1
InChIKey: SKBXAZQJXDJNFI-RMKNXTFCSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 365.43, ALogP 3.03, HBA 4, HBD 4, PSA 86.38, QED 0.21
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1Cl
InChIKey: SXTQQPDWYZXAQK-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 276.72, ALogP 3.33, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1ccncc1)=C(/O)C1CC1
InChIKey: MVFWSEUEOADRKZ-KHPPLWFESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 229.24, ALogP 1.77, HBA 4, HBD 2, PSA 86.01, QED 0.47
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Cl)nc1)=C(/O)C1CC1
InChIKey: XAPLSVBFZJOCOL-LUAWRHEFSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 263.68, ALogP 2.42, HBA 4, HBD 2, PSA 86.01, QED 0.38
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)/C(C#N)=C(\O)C1CC1
InChIKey: NOUQCTFSKJVTRS-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 276.72, ALogP 3.33, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): C=CC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: AGKHDTLDPDXPLY-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 296.25, ALogP 3.56, HBA 3, HBD 2, PSA 73.12, QED 0.39
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIKey: CMLUGNQVANVZHY-POURPWNDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liquid scintillation counting
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 645.15, ALogP 4.87, HBA 8, HBD 1, PSA 131.91, QED 0.34
Compound (SMILES): O=C(c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: RXURJJZTXIFEIZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 414.94, ALogP 5.57, HBA 2, HBD 0, PSA 33.2, QED 0.52
Compound (SMILES): CNC(=O)c1sc2ccc(OC)cc2c1OC(C)C
InChIKey: WYKYJHPEZJYREM-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Tested for inhibition of ICAM expression by ELISA at the dose of 30 uM
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 279.36, ALogP 3.06, HBA 4, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(F)cc3CCc3cccnc32)CC1
InChIKey: HVNPGDRVEITEIV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 336.41, ALogP 3.76, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(O)cc3CCc3cccnc32)CC1
InChIKey: MBMVHFRBDDJNKV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 334.42, ALogP 3.33, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Cl)cn1)=C(/O)C1CC1
InChIKey: ZYAKZTWHZZGVLT-LUAWRHEFSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 263.68, ALogP 2.42, HBA 4, HBD 2, PSA 86.01, QED 0.5
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(C)cc3CCc3cccnc32)CC1
InChIKey: XDWZAQMJKQSQIJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.45, ALogP 3.93, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CC(=O)N1CCC(=C2c3cc(F)c(F)cc3CCc3cccnc32)CC1
InChIKey: XWJJAWRVPJASIO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 354.4, ALogP 3.9, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): CC(=O)N1CCC(=C2c3cc(F)ccc3CCc3cccnc32)CC1
InChIKey: ROTYCHLMKZTPEY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 336.41, ALogP 3.76, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCC(=O)NCCC(=O)O)CC2)C1
InChIKey: RIZYNDJYGALINY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for the inhibitory activity against human thrombin.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 593.75, ALogP 0.6, HBA 7, HBD 6, PSA 209.31, QED 0.1
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCCl)CC2)C1
InChIKey: KTMHRLXZRSGRDX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for the inhibitory activity against human thrombin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 513.11, ALogP 1.86, HBA 5, HBD 4, PSA 142.91, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: KJMAPQFBQRLXSI-JMZWVCJUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO
Measurement: Ki = 1429 nM (pChEMBL 5.840000152587891)
Descriptors: MW 827.89, ALogP -1.36, HBA 12, HBD 10, PSA 344.38, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: LPOZGNQQHQOCOJ-GPZFAZAFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO
Measurement: Ki = 2391 nM (pChEMBL 5.619999885559082)
Descriptors: MW 813.87, ALogP -1.75, HBA 12, HBD 10, PSA 344.38, QED 0.05
Compound (SMILES): CC(=O)N(C)CC/C=C1/c2ccc(Cl)cc2CCc2cccnc21
InChIKey: JHOJSIPGICNRRG-SWNXQHNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 340.85, ALogP 4.13, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C(OC(C)C)=C(C(N)=O)S2(=O)=O
InChIKey: LJSGDQNLEZXGJU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Tested for inhibition of ICAM expression by ELISA at the dose of 30 uM
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.33, ALogP 1.06, HBA 5, HBD 1, PSA 95.69, QED 0.9
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)C(O)c1ccccc1-c1ccccc1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: CHXMXMUUGTWIEN-MWTDYXJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Compound was tested for its effective concentration against human beta-Secretase (BACE)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 717.72, ALogP 4.32, HBA 7, HBD 7, PSA 202.36, QED 0.09
Compound (SMILES): COC(=O)c1cc(NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(O)c2ccccc2-c2ccccc2)C(C)C)cc(C(=O)OC)c1
InChIKey: JRFGPYJALXEIOO-QHPGBCHASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Compound was tested for its effective concentration against human beta-Secretase (BACE)
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 745.78, ALogP 4.5, HBA 9, HBD 5, PSA 180.36, QED 0.11
Compound (SMILES): COc1nc(N)c(C#N)c(-c2ccc3c(c2)OCO3)c1C#N
InChIKey: ABLFQJZRWXQNFZ-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 1 hr by scintillation counting
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 294.27, ALogP 1.81, HBA 7, HBD 1, PSA 114.18, QED 0.9
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccn1
InChIKey: FDMIXRXCYIIUDY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 213.24, ALogP 2.73, HBA 2, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): CC(C)[C@@H]1C=Cc2ccccc2[C@H]1CCNCc1ccccc1
InChIKey: ARTZARBNYOSRMM-UNMCSNQZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 305.46, ALogP 5.25, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2Cc1ccccc1
InChIKey: RPMPAQXGZYLEST-IWMITWMQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 307.44, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CC(C)[C@H]1C=Cc2ccccc2[C@@H]1CCNCc1ccccc1
InChIKey: ARTZARBNYOSRMM-IFMALSPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 305.46, ALogP 5.25, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): O=C1CCC(=C2C[C@@H]3[C@H](C2)[C@@H]2C[C@H]3[C@H](O)C2)CC1
InChIKey: UNLZEDPWRQTNSP-JPIRQXTESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vivo binding affinity fot cytosolic androgen receptor
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 246.35, ALogP 2.85, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): C[C@H]1C=Cc2ccccc2[C@@H]1CCNCc1ccccc1
InChIKey: QVWOISGAXXUOJK-QFBILLFUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 277.41, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CC(C)[C@H]1[C@H]2Cc3ccccc3[C@@H]1CCN2Cc1ccccc1
InChIKey: LUTMDLOYQQVPTF-BHDDXSALSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 305.47, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): N#C/C(C(=O)Nc1ccc(-c2cccs2)cc1)=C(/O)C1CC1
InChIKey: JQGASNCJLFNHTL-PEZBUJJGSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 310.38, ALogP 4.1, HBA 4, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1ccc(-c2nc(C(F)(F)F)cs2)cc1)=C(/O)C1CC1
InChIKey: NWRAAJVDKYJKAK-OWBHPGMISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.36, ALogP 4.51, HBA 5, HBD 2, PSA 86.01, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccc2ccc(O)cc12
InChIKey: NTZXOVWJUVTXIF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional antagonistic activity against human vanilloid receptor subtype 1 in HEK293 cell membranes was determined as inhibition of agonist-induced increases in intracellular [Ca2+] levels
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 292.34, ALogP 3.87, HBA 2, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): CC[C@H]1C=Cc2ccccc2[C@@H]1CCNCc1ccccc1
InChIKey: KALAYTDAUFXMQW-GHTZIAJQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 291.44, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIKey: UZCQCEODMVDIJR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 375.43, ALogP 3.95, HBA 4, HBD 3, PSA 93.45, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: FUBDWXAVMGEMPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 404.52, ALogP 3.4, HBA 7, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: ILAZEUQGANOTAY-VAWYXSNFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 377.49, ALogP 4.14, HBA 3, HBD 3, PSA 68.36, QED 0.31
Compound (SMILES): COC(=O)c1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: CTIIEBMYCDTLEJ-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.29, ALogP 2.16, HBA 5, HBD 2, PSA 99.42, QED 0.38
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(=O)O)cc1)=C(/O)C1CC1
InChIKey: QUKDECDWPDTCHL-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 272.26, ALogP 2.07, HBA 4, HBD 3, PSA 110.42, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: KFMBPIZMZUDONQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 423.58, ALogP 4.24, HBA 5, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CSc1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: PAPZZFLSEFERGG-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 274.35, ALogP 3.09, HBA 4, HBD 2, PSA 73.12, QED 0.38
Compound (SMILES): CCC(CO)Nc1nc(-c2ccccc2)nc2c1c(C)c(C)n2C1CCCC1
InChIKey: FWEGFYFVJKNZGT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor using [3H]-NECA at 30 uM
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 378.52, ALogP 5.01, HBA 5, HBD 2, PSA 62.97, QED 0.63
Compound (SMILES): COc1ccc2c3cc[n+](C)c(C)c3n(C)c2c1
InChIKey: SEWCOMFVOAMVCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity to MAO-A (unknown origin) assessed as inhibition constant
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 241.31, ALogP 2.47, HBA 2, HBD 0, PSA 18.04, QED 0.6
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCO)CC2)C1
InChIKey: KKYOZZAUCIMAQW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: The compound was evaluated for the inhibitory activity against human thrombin
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 508.69, ALogP 1, HBA 6, HBD 5, PSA 163.14, QED 0.18
Compound (SMILES): CCn1c(=O)ccc2cnc(Nc3cccc(OC(F)(F)C(F)F)c3)nc21
InChIKey: IIFSTQQBGVASBN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.32, ALogP 3.79, HBA 6, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: FZMILJWYZFDXTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 378.48, ALogP 2.87, HBA 7, HBD 1, PSA 66.29, QED 0.75
Compound (SMILES): N#C/C(C(=O)Nc1ccc(-c2ncco2)cc1)=C(/O)C1CC1
InChIKey: GHOLEOLKSUAVGK-YPKPFQOOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 295.3, ALogP 3.03, HBA 5, HBD 2, PSA 99.15, QED 0.51
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2C2CCC3C2)cc1
InChIKey: BVZXSBMLTOYNIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 321.37, ALogP 5.99, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): c1ccc(-c2[nH]c(-c3ccccc3)c3c2C2CCC3C2)cc1
InChIKey: GYWDQAIIDHAFSZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 285.39, ALogP 5.71, HBA 0, HBD 1, PSA 15.79, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: XGXJSHDUFFCEOU-GPZFAZAFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO
Measurement: Ki = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 894.77, ALogP -1.06, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): N#C/C(C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)=C(/O)C1CC1
InChIKey: BUZPEJGOHVMZBP-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.31, ALogP 2.66, HBA 5, HBD 2, PSA 107.26, QED 0.49
Compound (SMILES): N#C/C(C(=O)Nc1ccc([S+]([O-])C(F)(F)F)cc1)=C(/O)C1CC1
InChIKey: NWTUSPOOVUSXJC-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.31, ALogP 3, HBA 4, HBD 2, PSA 96.18, QED 0.38
Compound (SMILES): OB(O)c1cccc(C(F)(F)F)c1
InChIKey: WOAORAPRPVIATR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Compound was tested for its specificity against AmpC beta-lactamase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 189.93
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O
InChIKey: UQQFLRHXOJEHKL-BQBSFFJSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 683.87, ALogP 2.94, HBA 9, HBD 3, PSA 150.4, QED 0.26
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cc[nH]n2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O
InChIKey: FHLUCSGMOPZEJO-BQBSFFJSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 666.82, ALogP 2.2, HBA 8, HBD 4, PSA 166.19, QED 0.22
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2C2C=CC3C2)cc1
InChIKey: IMVOJEMXLCTUSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 319.35, ALogP 5.77, HBA 0, HBD 1, PSA 15.79, QED 0.58