lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: NOHSCRMBTHXJAZ-TZUQGGKVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 644.74, ALogP 3.77, HBA 8, HBD 3, PSA 129.56, QED 0.19
Compound (SMILES): FC(F)(F)c1cccc(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)c1Cl
InChIKey: ORZUZXZETYSZTE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 572.94, ALogP 9.16, HBA 3, HBD 0, PSA 35.01, QED 0.19
Compound (SMILES): N=C(NC=C(c1ccccc1)c1ccccc1)NCCCc1c[nH]cn1
InChIKey: LLFVTPXUSSZUQB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 345.45, ALogP 3.55, HBA 2, HBD 4, PSA 76.59, QED 0.3
Compound (SMILES): C[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: WXZJALPRVRLDDJ-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.52, ALogP 3.35, HBA 8, HBD 2, PSA 114.82, QED 0.54
Compound (SMILES): CCCCCCOc1ccc(-c2ccc(C(=O)CCN(C)C)cc2)cc1
InChIKey: MNCVIWUMQIDQDU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.51, ALogP 5.45, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): CCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: ZYFTUIURWQWFKQ-QIAGQCQHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 325.45, ALogP 5.49, HBA 3, HBD 1, PSA 80.44, QED 0.19
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1
InChIKey: BGEADCXJYGZUSB-JHOUSYSJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 > 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 651.73, ALogP 4.77, HBA 7, HBD 3, PSA 125.04, QED 0.17
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: MTCIPTUJJRPMSH-PQQNNWGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 737.87, ALogP 5.57, HBA 8, HBD 3, PSA 134.27, QED 0.12
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(Br)c3)ncnc21
InChIKey: AMBOYCWPKZEJFM-AXAPSJFSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 406.24, ALogP 1.45, HBA 8, HBD 3, PSA 105.32, QED 0.6
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CC2C)cc1
InChIKey: MRNLUXWPRMGWSN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.42, ALogP 3.92, HBA 3, HBD 0, PSA 29.31, QED 0.37
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc(F)c(Cl)c1
InChIKey: QOQUTGPQLQCUSD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.83, ALogP 3.74, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: RWLJEWOYURWKLV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 451.47, ALogP 4.99, HBA 5, HBD 2, PSA 67.79, QED 0.51
Compound (SMILES): N#Cc1cccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)c1
InChIKey: JZHYUFZRYZRTGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 332.41, ALogP 2.82, HBA 3, HBD 0, PSA 50.58, QED 0.86
Compound (SMILES): O=C(NC(=O)c1c(O)cccc1O)NC1c2ccccc2-c2ccccc21
InChIKey: ZYTNFBHCEBPFQV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 360.37, ALogP 3.31, HBA 4, HBD 4, PSA 98.66, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc2[nH]ncc2c1N1CCOC(CN)C1
InChIKey: RCMLOOJGYJFCJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as CDC25C peptide phosphorylation by DELFIA assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 305.34, ALogP 0.3, HBA 7, HBD 2, PSA 106.36, QED 0.78
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Nc3ccccc3)ccc12)C(=O)O
InChIKey: CCTDBXLXFNHDIL-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 497.6, ALogP 5.09, HBA 5, HBD 4, PSA 124.6, QED 0.28
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccc(Cl)c(Cl)c1
InChIKey: OJGCUCNESMAFSG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.31, ALogP 4.25, HBA 2, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccc(Cl)cc1
InChIKey: GJGAZYGASNPFFE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.87, ALogP 3.59, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: MXYCIYIEDBDHNI-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.41, ALogP 4.64, HBA 4, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)NCc3ccccc3)ccc12)C(=O)O
InChIKey: TUJKFLFRSWBCFZ-QHCPKHFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.63, ALogP 4.76, HBA 5, HBD 4, PSA 124.6, QED 0.27
Compound (SMILES): CC1CCCCN1CCN1CCN(c2cccc(Cl)c2)C1=O
InChIKey: ILLQMENNVJLGMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 321.85, ALogP 3.46, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3SC2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: UOAHFKDLHQRAHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.53, ALogP 4.55, HBA 5, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C2Sc3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIKey: YOIIVBKCDGFPTQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 409.53, ALogP 4.54, HBA 4, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Br)cc1Cl
InChIKey: CDHZBYRRAMLTLK-LLVKDONJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 515.75, ALogP 5.16, HBA 3, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N(C)C)cc1Cl
InChIKey: IOMVGKPBOKVCRI-CYBMUJFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.93, ALogP 4.46, HBA 4, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: HYGRWPFOTXXMNB-XPWFQUROSA-N
Target: NAD kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHV7
Assay: Inhibition of Mycobacterium tuberculosis NAD kinase by modified HPLC based assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 564.61, ALogP -1.55, HBA 18, HBD 6, PSA 238.62, QED 0.11
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CSSC[C@H]2O[C@@H](n3c(Br)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: XCFYBTAPNKJBFG-MHARETSRSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of human NAD kinase by modified HPLC based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 722.4, ALogP -0.02, HBA 18, HBD 6, PSA 238.62, QED 0.08
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCOCC2)cc1F
InChIKey: RJHPFQXASHHUEK-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.51, ALogP 3.72, HBA 5, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1Cl
InChIKey: VMVKIHDYEAVBLX-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 564.99, ALogP 4.26, HBA 5, HBD 1, PSA 82.19, QED 0.56
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: CIJYZEUBMNBVJS-QKDODKLFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 557.65, ALogP 0.66, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OCCN(C)C)cc1Cl
InChIKey: YARQGMNXAANHIE-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.98, ALogP 4.34, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): CCCN(CCC)c1cc(C(=O)O)n[nH]1
InChIKey: BXTCTDFOGVZXHP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.26, ALogP 1.73, HBA 3, HBD 2, PSA 69.22, QED 0.75
Compound (SMILES): O=C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccc(Cl)cc2c1=O
InChIKey: IFFPNCKBDBQCNL-FMKGYKFTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.73, ALogP -0.04, HBA 7, HBD 4, PSA 129.22, QED 0.61
Compound (SMILES): CN(CCCn1c(=O)oc2ccccc21)Cc1ccccc1
InChIKey: ICVRRBZWGSYGJA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 296.37, ALogP 3.12, HBA 4, HBD 0, PSA 38.38, QED 0.7
Compound (SMILES): Cc1ncc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: GIFAHWUNLKIYPK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.47, ALogP 5.64, HBA 5, HBD 0, PSA 60.79, QED 0.38
Compound (SMILES): Cc1cc(-c2cn[nH]c2-c2ccc(OCc3ccc4ccccc4n3)cc2)on1
InChIKey: JUQJCAMVXDQFCM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 382.42, ALogP 5.17, HBA 5, HBD 1, PSA 76.83, QED 0.45
Compound (SMILES): c1ccc(-c2cn[nH]c2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIKey: KPDDVERVGUWKIM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 377.45, ALogP 5.87, HBA 3, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
InChIKey: JFIBVDBTCDTBRH-REZTVBANSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human squalene synthase
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 330.56, ALogP 4.68, HBA 2, HBD 2, PSA 24.06, QED 0.47
Compound (SMILES): NCCCOc1ccc(CN(C(=O)c2ccccc2OCCCN)c2nc3ccc(Oc4ccc(O)cc4)cc3s2)cc1
InChIKey: KYJPZMYERDBBNY-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Displacement of [125I]GVIA from rat brain membrane Cav2.2 after 1 hr by gamma counting method
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 598.73, ALogP 6.1, HBA 9, HBD 3, PSA 133.16, QED 0.13
Compound (SMILES): O=S(=O)(c1c(Cl)nc2sccn12)n1ccc2ncc(O)cc21
InChIKey: PPUVNTBWWLDXLY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 354.8, ALogP 2.34, HBA 8, HBD 1, PSA 89.49, QED 0.6
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: KVVWPXZPVSGWFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 4053 nM (pChEMBL 5.389999866485596)
Descriptors: MW 366.49, ALogP 3.92, HBA 4, HBD 1, PSA 54.86, QED 0.7
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KMCJHDQNROFVKK-IYXVXCLMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.73, ALogP 7.38, HBA 3, HBD 1, PSA 63.08, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XEUJIKABFNCODT-KCDITZHISA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 540.79, ALogP 8.53, HBA 3, HBD 1, PSA 63.08, QED 0.37
Compound (SMILES): CCC(c1ccc(-c2ccc(O)c(Cl)c2)cc1)n1ccnc1
InChIKey: IZQNXPIWJTTZEN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsome at 1 uM
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 312.8, ALogP 4.91, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc(C2=NCCS2)cc1
InChIKey: GCPJWBSMGZCRJJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 304.42, ALogP 3.6, HBA 4, HBD 1, PSA 50.69, QED 0.93
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c2=O)c1
InChIKey: FARLKIYYTCONDH-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 408.41, ALogP 2.7, HBA 7, HBD 1, PSA 116.36, QED 0.47
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIKey: BEMROAADXJFLBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 352.43, ALogP 2.91, HBA 4, HBD 1, PSA 71.93, QED 0.66
Compound (SMILES): Cc1ccccc1CNC(=O)Oc1ccc(C2=NCCO2)cc1
InChIKey: BJGBWQQRKFIYHG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 310.35, ALogP 3.06, HBA 4, HBD 1, PSA 59.92, QED 0.94
Compound (SMILES): COC(=O)[C@]1(O)Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C[C@H]1O)C(=O)NC4=O
InChIKey: DMECWJSRBVZTGX-DXPJPUQTSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated inhibition of biotinylated substrate phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.45, ALogP 2.06, HBA 8, HBD 3, PSA 122.79, QED 0.26
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CCC2=CCCC2)c(=O)[nH]c1=O
InChIKey: PLQGHPYXCMCHDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 370.52, ALogP 4.37, HBA 4, HBD 1, PSA 54.86, QED 0.61
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CCC2CC=CC2)c1
InChIKey: VNWOUIQFGDOWQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 368.48, ALogP 4.43, HBA 4, HBD 1, PSA 64.09, QED 0.77
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1I
InChIKey: VQDOLPNXSBOOLP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 405.23, ALogP 3.75, HBA 4, HBD 1, PSA 64.63, QED 0.43
Compound (SMILES): Cc1ccc(CN)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: BIKTWHWUIKAJAT-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.42, ALogP 4.1, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): CN(C)c1ccc([C@H]2OC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: MSXGTYHENMHFRJ-XCEQJGIUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 407.55, ALogP 4.6, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2ncon2)CC1
InChIKey: VWTOOZUTLQWOPP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC2)c1
InChIKey: BWLYGOVEEHWYDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 328.41, ALogP 3.48, HBA 4, HBD 1, PSA 64.09, QED 0.91
Compound (SMILES): C=C(C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)OC[C@@]21C
InChIKey: HDCJFWTUMAKTNA-DCJUPOQYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 447.62, ALogP 5.54, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CC2CCC2)c(=O)[nH]c1=O
InChIKey: OJLIJZKBOJEITI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 328.41, ALogP 3.31, HBA 4, HBD 1, PSA 64.09, QED 0.92
Compound (SMILES): C=C(C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(S(C)(=O)=O)cc3)OC[C@@]21C
InChIKey: RPHZKNSCEWZAMO-YJKNTMTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.64, ALogP 4.88, HBA 5, HBD 1, PSA 80.67, QED 0.62
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]21C
InChIKey: GTZDQQUPDCOXFU-DDEQHYEBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.56, ALogP 4.93, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): Nc1cnc2ccn(S(=O)(=O)c3cccc4nonc34)c2c1
InChIKey: CLCQRCXCSJSVKF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 315.31, ALogP 1.39, HBA 8, HBD 1, PSA 116.9, QED 0.59
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KBZOIRJILGZLEJ-FRPRKMAFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]OH-LVA from human V1A receptor expressed in African green monkey COS7 cell membranes after 60 mins
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1084.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FTPKAQCWQHOBMR-GPHUSYHNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Antagonist activity at vasopressin V1a receptor in phenoxybenzamine-treated Wistar rat uterus assessed as inhibition of vasopressin-induced arterial vasopressor activity treated 1 min prior to vasopressin challenge
Measurement: Kd = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1108.36
Compound (SMILES): CC1=CC2=NCC(C(=O)c3ccc4cc(C)ccc4c3)CN2C=C1.[O-][Cl+3]([O-])([O-])O
InChIKey: PMCPRFZFDBGJCC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 316.4, ALogP 4.13, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CCN1CCc2cc(C)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: VFIJPYCEACRORO-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2short receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 295.38, ALogP 3.55, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CCc1oc(CCc2cc(N3CCOCC3)cc(NCCOC)n2)nc1C
InChIKey: LKILDLFETJKHNP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.49, ALogP 2.62, HBA 7, HBD 1, PSA 72.65, QED 0.68
Compound (SMILES): O=C(CN1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: LXGKPUINNMCWKV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 569.58, ALogP 5.19, HBA 5, HBD 1, PSA 53.4, QED 0.3
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: SFVQYLYTYFEWFD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 511.38, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CCCc1ccc(O)c(-c2ccc(OC)c(CCC)c2)c1
InChIKey: HFEJJSAHPYKAPW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX-mediated LTB4 formation in stimulated human polymorphonuclear leukocytes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.4, ALogP 4.97, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): CCCc1ccc(OC)c(-c2ccc(OC)c(CCC)c2)c1
InChIKey: GLDMMYBVNSMLGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of COX2 in sheep placental vesicle by enzyme immunoassay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 298.43, ALogP 5.28, HBA 2, HBD 0, PSA 18.46, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1Oc1ccccc1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: KXSRKQVGOXLZPF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]rimonabant from human CB2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 470.55, ALogP 5.48, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)C(C)Sc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2
InChIKey: SSICYFCGLBBCKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]rimonabant from human CB2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 463.6, ALogP 5.43, HBA 6, HBD 1, PSA 73.34, QED 0.39
Compound (SMILES): O=C(CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)N1CCCC(CO)C1
InChIKey: ZAXPNQCHLXWUKI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 430.98, ALogP 4.43, HBA 4, HBD 1, PSA 56.92, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)nc3cc(C)ncn23)CC1
InChIKey: KOFYUIUZURNMRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.45, ALogP 2.68, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): CC(C)[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.Cl
InChIKey: PYIMHVJIXMWICZ-QVUDESDKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Sf9 cells by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.32, ALogP 0.54, HBA 4, HBD 1, PSA 70.12, QED 0.71
Compound (SMILES): CC(C)C[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.Cl
InChIKey: VKOCQVMCFSSTGT-GITWGATASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Sf9 cells by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.34, ALogP 0.93, HBA 4, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(Cc3ccccc3)C(=O)N12
InChIKey: XKKPMKPDEWKVBA-LQDWTQKMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Sf9 cells by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 1.12, HBA 4, HBD 1, PSA 70.12, QED 0.88
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)CC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)C1
InChIKey: ZSCCDIZJMUBHJP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 532.65, ALogP 5.21, HBA 4, HBD 0, PSA 48.79, QED 0.47
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)[C@@H](C)c2ccccc2OC)=CC1=O)[C@H](C)c1ccccc1OC
InChIKey: XVOJAMVHTPQUCR-MEKGRNQZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BchE preincubated 20 mins before substrate addition by Ellman method
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 660.94, ALogP 7.39, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): CC(C)c1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1
InChIKey: QJVAZVIZFQCHAQ-INIZCTEOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.87, ALogP 2.18, HBA 5, HBD 2, PSA 99.81, QED 0.71
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1ccc[n+]([O-])c1
InChIKey: VVBZENRWLAGILS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 566.6, ALogP 5.78, HBA 4, HBD 1, PSA 64.21, QED 0.17
Compound (SMILES): Clc1nccc2c(CN3CCN(c4ccccc4)CC3)c[nH]c12
InChIKey: CIQQYYDWFNUHDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.75
Compound (SMILES): Oc1cc(O)c2oc3cc(O)c4oc5cc(O)cc(O)c5oc4c3oc2c1
InChIKey: LBHQACSAGWCMAB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 370.27, ALogP 4.32, HBA 9, HBD 5, PSA 153.71, QED 0.2
Compound (SMILES): CCCn1c(=O)c2[nH]c3cnccc3c2n(CCC)c1=O
InChIKey: JVKLADVBMSHKIA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 286.34, ALogP 1.86, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): COc1cccc2c1OC(c1ccc(OCCCN3CCC[C@H]3C)cc1)C(C)S2(=O)=O
InChIKey: FWYZZPBECMKUCM-GBFLJEJBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 445.58, ALogP 4.24, HBA 6, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(CN(C)c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: WCMOCQKBTLRSNE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 351.45, ALogP 3.49, HBA 3, HBD 2, PSA 57.36, QED 0.68
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2ccc(Br)cc12
InChIKey: WAHJVVBFOFEHSE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKK2 expressed in Bac-to Bac baculovirus system
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.37, ALogP 4.07, HBA 7, HBD 1, PSA 86.74, QED 0.35
Compound (SMILES): COc1ccc2[nH]c(CN(C)Cc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: RVFCYGCVMBOAEM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 365.48, ALogP 3.49, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): CCCCCCC[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2.[Br-]
InChIKey: RAJBLHVEYWFZKO-SUXARLGOSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 434.6, ALogP 5.03, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(O)c2ccccc2-c2ccccc21.[Br-]
InChIKey: YFMPQZSMJXCXNI-IJADKNTHSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 470.59, ALogP 4.52, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=C1N(CCN2C[C@H]3CC[C@@H]2C3)CCN1c1cccc(Cl)c1
InChIKey: KUXKOTSZBCHRDY-DZGCQCFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.84, ALogP 3.07, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C(Cn1cc2c3c(cccc31)NC(=O)C2)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: MHUJTUBBBKNXQM-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 463.5, ALogP 3.16, HBA 5, HBD 3, PSA 105.12, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(OC(F)(F)F)c3)s2)cc1OCCO
InChIKey: BUEJIUWXQCAQJO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.45, ALogP 4.26, HBA 7, HBD 2, PSA 89.91, QED 0.49
Compound (SMILES): O=C1N(CCN2C[C@@H]3CC[C@H]2Cc2ccccc2C3)CCN1c1cccc(Cl)c1
InChIKey: IMFBORACXDJQCD-GCJKJVERSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.96, ALogP 4.46, HBA 2, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CC12CC(=O)Nc3cccc(c31)N(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)Nc3ncccc31)C2
InChIKey: FBXYVANIRBOGJQ-CPRJBALCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 479.54, ALogP 3.13, HBA 5, HBD 3, PSA 103.43, QED 0.54
Compound (SMILES): N[C@H]1Cn2c(nc3cnc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VQZVHCZFLVUVMO-KHEMJLMASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 336.29, ALogP 2.65, HBA 4, HBD 1, PSA 56.73, QED 0.42
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2
InChIKey: RXLOZRCLQMJJLC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCN2CCC(CC2)C1
InChIKey: POQIHXMYRKQTOZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 339.23, ALogP 2.98, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O
InChIKey: YNVAHBUBGBLIEY-WGDLNXRISA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Cellular Firefly Luciferase Assay (AP-1): Curcumin is a known inhibitor of the AP-1 activation cascade. Therefore, modification of the structure of curcumin could lead to analogs with enhanced activity. The library consisting of three series of curcumin analogs were used to examine the role of the enone functionality in aryl systems where the spacer is 7-carbons (as in curcumin), 5-carbons or 3-carbons in length. In addition, the importance of aryl ring substituents was assessed. The AP-1 activities of curcumin and analogs were determined by a cellular firefly luciferase assay. This assay utilized a commercially available cell line (Panomics 293-luc cellular assay) developed for screening inhibitors of AP-1. This cell line is stably transfected with a luciferase reporter controlled by an AP-1 dependent promoter. The cell is stimulated with phorbol ester which activates AP-1. AP-1 then binds to one of three promoter regions on the cells DNA leading to the production of a luciferase enzyme. Luciferin is added to the cell lysates and the luciferase enzyme catalyzes a cleavage of luciferin leading to the emission of light.
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): O=C1N(CCN2CCCc3sccc3C2)CCN1c1cccc(Cl)c1
InChIKey: KAEBDVFJWYJWBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 375.93, ALogP 4.09, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC1(C)[C@@H]2CC[C@]13CCN(CCN1CCN(c4cccc(Cl)c4)C1=O)C3C2
InChIKey: BLMDJHOZZKURJN-ZDUIXAHXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 387.96, ALogP 4.48, HBA 2, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): Cc1ccc(N2CCN(CCN(C)C[C@]34CC[C@H](CC3)C4(C)C)C2=O)cc1
InChIKey: VLOIKNXQTLFVIH-OKDJAKQTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 369.55, ALogP 4.39, HBA 2, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): Cc1cccc(N2CCN(CCN(C)C[C@]34CC[C@H](CC3)C4(C)C)C2=O)c1
InChIKey: CRSXTGXQBKLMCN-OKDJAKQTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.55, ALogP 4.39, HBA 2, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): Cn1nc(CN[C@H]2CC[C@@H](F)C2)c(Cl)c1-c1cc(F)cc(F)c1
InChIKey: OFBXDLVRMTULIV-MFKMUULPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 343.78, ALogP 4, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(CCC#N)c1-c1cc(F)cc(F)c1
InChIKey: LJTOZIFFXNLWEQ-PBHICJAKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 362.4, ALogP 4.03, HBA 4, HBD 1, PSA 53.64, QED 0.84
Compound (SMILES): O=C(Oc1cccc(Br)c1)N1CCN2CCC1CC2
InChIKey: KKCIUZRWNHIPHM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(Oc1ccccc1Br)N1CCN2CCC1CC2
InChIKey: SBROBAHDWFPQMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccc(F)cc1)CO2
InChIKey: AUXBNOADBOUOEQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 241.26, ALogP 3.65, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): O=C(N1CCCCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH incubated 3 hrs prior to addition of arachidonyl-amino-methyl-coumarin amide
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67