lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N2CCN3CCC[C@@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: QEMYZPCGEHEJTN-SNVBAGLBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.36, ALogP 0.65, HBA 9, HBD 1, PSA 101.61, QED 0.73
Compound (SMILES): Nc1nc(N2CCN3CCC[C@H]3C2)cc2nc(-c3ccco3)nn12
InChIKey: DBVSAWLRBJEGLH-NSHDSACASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.38, ALogP 1.25, HBA 8, HBD 1, PSA 88.72, QED 0.76
Compound (SMILES): CCCCCC[C@@H](C(=O)NO)[S@@+]([O-])c1ccc(OC)cc1
InChIKey: FROMXYGXLCSILK-QKKBWIMNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1509 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.42, ALogP 2.65, HBA 4, HBD 2, PSA 81.62, QED 0.32
Compound (SMILES): CC#CCOc1ccc([S+]([O-])[C@H](C(=O)NO)c2ccccc2)cc1
InChIKey: LMLJZJGMFKPKNY-KEJDIYNNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 2.44, HBA 4, HBD 2, PSA 81.62, QED 0.37
Compound (SMILES): CC#CCOc1ccc([S+]([O-])[C@H](C(=O)NO)c2ccc(OC)cc2)cc1
InChIKey: PCASIOOVBSODBH-MDYZWHIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.43, ALogP 2.45, HBA 5, HBD 2, PSA 90.85, QED 0.34
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccccc1)N2C
InChIKey: OMBOXYLBBHNWHL-HXSCFSKGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C
InChIKey: QUSLQENMLDRCTO-HXSCFSKGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-HXSCFSKGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(Br)cc1)N2C
InChIKey: HNVGNUVAMRLMSG-HXSCFSKGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 338.24, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-HXSCFSKGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-GYTBAZASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(Cc1csc2ccccc12)NC[C@@H]1CCCN1Cc1ccc(Cl)c(Cl)c1
InChIKey: ZGXXRCHPJRBHFM-KRWDZBQOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCH1 receptor
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 433.4, ALogP 5.53, HBA 3, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): O=C(CCCc1ccccc1)NC[C@@H]1CCCN1CCc1ccccc1
InChIKey: HFTIKXYSNDRVRI-QFIPXVFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCH1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.51, ALogP 3.83, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)[C@@H](c3ccc(Cl)cc3)C2)cc1
InChIKey: GJPMHQYGBHVAIX-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 329.86, ALogP 4.04, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): NC(=S)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(Cl)cc1
InChIKey: MRHSLKWFXGABPK-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 333.82, ALogP 3.87, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): COc1ccc2c(c1)[C@@H]1[C@H](CC2)[C@H]1c1ccncc1
InChIKey: XPZLSAZRILMQEG-OIISXLGYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 3.53, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): COc1cc2c(cc1Br)CC[C@@H]1[C@@H](c3ccncc3)[C@H]21
InChIKey: BKRNEVWSNKCMMT-JLZZUVOBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.23, ALogP 4.3, HBA 2, HBD 0, PSA 22.12, QED 0.82
Compound (SMILES): CN1C2CCC1[C@H](c1ccccc1)[C@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-ZUPWUQBJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccc([C@@H]2CC3CCC([C@@H]2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-KWJLTHHISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1ccc([C@H]2C3CCC(C[C@H]2c2ccccc2)N3C)cc1
InChIKey: PSPJUVHWZINCFD-KWJLTHHISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2ccc(C)cc2)N3C)cc1
InChIKey: DTGXSBMWMFLEGI-JRRMTSHWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 305.47, ALogP 5.04, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc([C@H]2C3CCC(C[C@H]2c2ccc(C)cc2)N3C)cc1
InChIKey: ZCJYSKHDYKCJTO-CFBBYLOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 321.46, ALogP 4.74, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1cccc(C)c1Nc1nc(-c2ccc(F)cc2)cn2cncc12
InChIKey: RKANRNYEPNJSLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 332.38, ALogP 4.9, HBA 4, HBD 1, PSA 42.22, QED 0.58
Compound (SMILES): CC(C)CC(CC=C1OC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: FNAVULFGMYGNQE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu from mouse recombinant PKCalpha expressed in Escherichia coli
Measurement: Ki = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 384.51, ALogP 3.82, HBA 6, HBD 1, PSA 82.06, QED 0.48
Compound (SMILES): CC(C)CC=C1OC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O
InChIKey: RTCZBLSQEWBMGH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu from mouse recombinant PKCalpha expressed in Escherichia coli
Measurement: Ki = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 384.51, ALogP 3.82, HBA 6, HBD 1, PSA 82.06, QED 0.43
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@@H]1CCN(C2CCOCC2)C1
InChIKey: VZCUNBALUOBEHK-YADHBBJMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 542.11, ALogP 4.33, HBA 7, HBD 0, PSA 70.91, QED 0.49
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccc([S@@+](C)[O-])cc4C)[nH]c3-c3ccncc3)ccc2c1
InChIKey: SAVGVJZNZBOAKW-MGBGTMOVSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.57, ALogP 6.01, HBA 4, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): CCCC/C=C(C)/C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: RWAYWKZUQOPYIW-KHQKICGGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293 cells
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CCC=C(C)C)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: MPGGMSSLQRFXRP-DRLFUFNGSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 448.48, ALogP 6.2, HBA 2, HBD 4, PSA 115.06, QED 0.21
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IOUVKUPGCMBWBT-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Binding affinity against Sodium/glucose co-transporter of isolated renal brush border membranes.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.41, ALogP -0.2, HBA 10, HBD 7, PSA 177.14, QED 0.29
Compound (SMILES): CCCSCC(P(=O)(O)O)P(=O)(O)O
InChIKey: KXPKAWSKRGHCMJ-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 264.18, ALogP 0.81, HBA 3, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): C[C@H](C[Si](O)(O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: BAUPNCSSOJSBCN-JRGCBEDISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 470.6
Compound (SMILES): COc1ccc(CCNC(=O)c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OC
InChIKey: GVKZOYXTOVFRQE-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.43, ALogP 2.74, HBA 8, HBD 1, PSA 104.94, QED 0.57
Compound (SMILES): Cc1ccc2nc(C)c(C(=O)NCc3cccs3)n2c1
InChIKey: LYDYEINGBDQLKU-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 285.37, ALogP 2.94, HBA 4, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): COc1ccc2nc(C)cc(OCC(=O)Nc3cc(C)cc(C)c3)c2c1
InChIKey: PMKVVDYFRVLSFD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.42, ALogP 4.19, HBA 4, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): COc1ccc2nc(C)cc(OCC(=O)Nc3ccccc3OC)c2c1
InChIKey: FCOCYTOIHCBAPZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.39, ALogP 3.58, HBA 5, HBD 1, PSA 69.68, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)cc1OC
InChIKey: FTQHHRBAPAHGKK-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.44, ALogP 3.35, HBA 7, HBD 1, PSA 92.05, QED 0.58
Compound (SMILES): Cc1cc(C)n(-c2nc(O)cc(-c3ccccc3)n2)n1
InChIKey: JXBDKWPDMSQNDQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.3, ALogP 2.65, HBA 5, HBD 1, PSA 63.83, QED 0.77
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NCc1ccccc1
InChIKey: WPOCDGWQLAVORQ-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 265.32, ALogP 2.57, HBA 3, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2[nH]1
InChIKey: YGUDSHJNJUBIHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 294.4, ALogP 3.87, HBA 1, HBD 2, PSA 44.89, QED 0.87
Compound (SMILES): CCc1c(C)nc(-n2nc(C)cc2NC(=O)COc2ccccc2F)[nH]c1=O
InChIKey: NSTWVRAZUMGRGX-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.4, ALogP 2.29, HBA 6, HBD 2, PSA 101.9, QED 0.68
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: HBUQSHOFMKLNLN-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 379.46, ALogP 3.38, HBA 5, HBD 2, PSA 92.67, QED 0.73
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(Cl)cc1
InChIKey: ZIICPNCCHIUJSX-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.71, ALogP 3.78, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2cnn(C)c2c1
InChIKey: DDWBORAVXJGWPK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.35, ALogP 2.12, HBA 4, HBD 1, PSA 63.99, QED 0.9
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCCCC3)c12
InChIKey: XNBPZFDWJSQTIE-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged Pk13 TE domain expressed in Escherichia coli BL21 (DE3) pLysS cells using 4-methylumbelliferyl heptanoate as a fluorogenic susbtrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 379.46, ALogP 4.97, HBA 5, HBD 1, PSA 62.91, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1
InChIKey: FIURXBMUOCRSNO-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 349.39, ALogP 3.88, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): COc1ccc(C(=O)[C@H]2C[C@@H]2CN(Cc2ccccn2)Cc2ccccn2)cc1
InChIKey: NIVYIAHSNREEBH-XXBNENTESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.48, ALogP 4.01, HBA 5, HBD 0, PSA 55.32, QED 0.52
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1cccc(C(F)(F)F)c1
InChIKey: KDUQPXMXHNBKCG-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 333.27, ALogP 4.01, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CCS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1
InChIKey: IGOJWQXZHMQTNM-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 373.46, ALogP 3.25, HBA 6, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: HWSOTKWEUSESOC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.46, ALogP 3.25, HBA 6, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCCC1
InChIKey: AHIZJLVRHIRLEY-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.4, ALogP 4.93, HBA 2, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)O
InChIKey: KFEFLCOCAHJBEA-ANRVCLKPSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1431.06
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: SYIKUFDOYJFGBQ-YLAFAASESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Affinity Phenotypic Cellular interaction: (IL-2 induced T cell blast proliferation assay) EUB0000286bCit JAK1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2.O
InChIKey: AFNTWHMDBNQQPX-NHKADLRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 315.42, ALogP 1.16, HBA 4, HBD 2, PSA 90.35, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: TZIRZGBAFTZREM-MKAGXXMWSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 3949.45
Compound (SMILES): CC[C@]1(C)C[C@@H](OC(=O)CSc2nnc(N)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: FMHQJXGMLMSMLC-WBUYAQKGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 10 mins by LC/MS/MS analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 478.66, ALogP 3.61, HBA 8, HBD 3, PSA 131.19, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: VXMOONUMYLCFJD-DHLKQENFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 0.1 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.54, ALogP 3.82, HBA 8, HBD 1, PSA 111.01, QED 0.35
Compound (SMILES): N=C(N)NN=C1C=CC(=NNC(N)=S)C=C1
InChIKey: MLMFUKWWZIZRHX-VFWKFLPVSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 9727 nM (pChEMBL 5.010000228881836)
Descriptors: MW 237.29, ALogP -0.86, HBA 4, HBD 5, PSA 124.67, QED 0.14
Compound (SMILES): O=C1c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
InChIKey: AFHJQYHRLPMKHU-OSYMLPPYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using fluorescent substrate preincubated for 1 hr by fluorescence based assay
Measurement: IC50 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 418.4, ALogP -0.89, HBA 9, HBD 7, PSA 167.91, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: MQLRYUCJDNBWMV-GHXIOONMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells using fluorogenic FAP as specific substrate measured after 10 mins incubation by 7-amino-4-methylcoumarin in assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.44, ALogP -0.17, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIKey: ODUOJXZPIYUATO-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 385.49, ALogP 2.98, HBA 5, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-]
InChIKey: VWZPIJGXYWHBOW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 483.67, ALogP 6.32, HBA 4, HBD 1, PSA 64.63, QED 0.17
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
InChIKey: WZDGZWOAQTVYBX-XOINTXKNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FHHHOYXPRDYHEZ-COXVUDFISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.5, ALogP 1.71, HBA 5, HBD 2, PSA 103.78, QED 0.68
Compound (SMILES): Cc1nccn1C[C@H]1CCc2c(c3cccc4c3n2CCC4)C1=O
InChIKey: NCNFDKWULDWJDS-OAHLLOKOSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: The binding affinity was measured on alpha-2-adrenergic receptor using [3H]- clonidine as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 3.54, HBA 4, HBD 0, PSA 39.82, QED 0.72
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)C)C(C)C
InChIKey: ZOEFCCMDUURGSE-SQKVDDBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 2933.49
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: CWRNUVNMUYSOFQ-XITXYIRHSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 345.51, ALogP 4.9, HBA 1, HBD 0, PSA 23.79, QED 0.72
Compound (SMILES): CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2
InChIKey: PTOIAAWZLUQTIO-GXFFZTMASA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to MT2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 245.32, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CC(=O)NCCOC(=O)[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIKey: BJBCSGQLZQGGIQ-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma transfected in HEK293 cells assessed as transactivation activity by luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 415.8, ALogP 4.16, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1
InChIKey: QXWYKJLNLSIPIN-JGVFFNPUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 213.19, ALogP -0.46, HBA 5, HBD 5, PSA 124.01, QED 0.43
Compound (SMILES): CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
InChIKey: LGSDFTPAICUONK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation by microplate reader analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 523.96, ALogP 3.09, HBA 8, HBD 4, PSA 142.16, QED 0.32
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIKey: GKDRMWXFWHEQQT-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.47, ALogP 3.09, HBA 12, HBD 4, PSA 186.72, QED 0.26
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIKey: TXEIIPDJKFWEEC-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR V30M mutant (unknown origin) assessed as inhibition of acid-mediated amyloidogenesis by measuring fibril formation preincubated with enzyme followed by amyloidogenesis stimulation by adjusting pH to 4.4 measured after 72 hrs relative to control
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 308.12, ALogP 4.5, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: BUROJSBIWGDYCN-GAUTUEMISA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 990.22, ALogP 7.74, HBA 14, HBD 2, PSA 201.5, QED 0.1
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
InChIKey: PIMQWRZWLQKKBJ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant CDK9 (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotinylated Histone H1 as substrate after 1 hr in presence of 33P-ATP by liquid scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.5, ALogP 2.28, HBA 7, HBD 2, PSA 92.63, QED 0.47
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.O
InChIKey: VHOFTEAWFCUTOS-TUGBYPPCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease using Lys-Ala-Arg-Val-Nle-Nph-Glu-Ala-Nle-NH2 as substrate by spectrophotometric analysis
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIKey: UWXSAYUXVSFDBQ-CYBMUJFWSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.95, ALogP 5.25, HBA 9, HBD 2, PSA 93.55, QED 0.4
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO
InChIKey: FWFGIHPGRQZWIW-SQNIBIBYSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human N-terminal His6-MBP-tagged PSA expressed in Escherichia coli BL21 STAR (DE3) using 4-Ala-MNA as substrate measured for 30 mins by thefluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 406.48, ALogP 1.86, HBA 6, HBD 4, PSA 124.96, QED 0.28
Compound (SMILES): CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIKey: IYFNEFQTYQPVOC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 516.67, ALogP 2.83, HBA 8, HBD 2, PSA 122.21, QED 0.4
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: FOFDIMHVKGYHRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL in human GIST cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 447.52, ALogP 3.3, HBA 7, HBD 1, PSA 75.89, QED 0.48
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1
InChIKey: NCLGDOBQAWBXRA-PGRDOPGGSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 546.94, ALogP 4.51, HBA 8, HBD 3, PSA 142.17, QED 0.29
Compound (SMILES): CCOc1cc2c(c(F)c1OCC)C(=N)N(CC(=O)c1cc(N3CCOCC3)c(OC)c(C(C)(C)C)c1)C2
InChIKey: QWKAUGRRIXBIPO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 mins followed by TFLLRN-NH2 addition measured at 5 secs interval for 250 secs by Fluo-4/AM dye based fluorescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 527.64, ALogP 4.79, HBA 7, HBD 1, PSA 84.32, QED 0.47
Compound (SMILES): O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1
InChIKey: BGBVSGSIXIIREO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to recombinant human H3 receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 329.44, ALogP 1.44, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12
InChIKey: MAUCONCHVWBMHK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 397.43, ALogP 2.42, HBA 6, HBD 3, PSA 104.04, QED 0.31
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC.O=C(O)C[C@H](O)C(=O)O
InChIKey: HFCFMRYTXDINDK-WNQIDUERSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1
InChIKey: UFSKUSARDNFIRC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 452.41, ALogP 4.75, HBA 5, HBD 2, PSA 97.75, QED 0.58
Compound (SMILES): CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: JGCMEBMXRHSZKX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 588.28, ALogP 3.57, HBA 8, HBD 2, PSA 128.22, QED 0.33
Compound (SMILES): CNS(=O)(=O)C[C@H]1CC[C@H](N(C)c2[nH]cnc3nccc2-3)CC1
InChIKey: HJWLJNBZVZDLAQ-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzymatic Assay: Methods: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK-2 and JAK-3) or the IRS-1 peptide (JAK-1 and Tyk-2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 microliter total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 micromolar for JAK-2 and JAK-3, 40 micromolar for JAK-1 and 7 micromolar for Tyk-2)), 2% DMSO and 1 micromolar peptide substrate (JAKtide for JAK-2 and JAK-3 or IRS-1 peptide for JAK-1 and Tyk-2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 microliter reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK-2, 1 nM JAK-3, 7 nM Tyk2 or 20 nM JAK-1. The assay was run for 240 minutes for JAK-1, 150 minutes for JAK-2, 90 minutes for JAK-3.
Measurement: IC50 = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 337.45, ALogP 1.45, HBA 5, HBD 2, PSA 90.98, QED 0.86
Compound (SMILES): CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIKey: LIRYPHYGHXZJBZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Inhibition of B-Raf activated MEK2 (unknown origin) assessed as ERK2-mediated MBP phosphorylation after 30 mins by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 615.4, ALogP 3.94, HBA 8, HBD 2, PSA 107.13, QED 0.33
Compound (SMILES): CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIKey: RVAQIUULWULRNW-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from recombinant human Trap-1 after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 364.41, ALogP 3.25, HBA 6, HBD 3, PSA 96.07, QED 0.52
Compound (SMILES): CN(C)CCCOc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: NXQGEDVQXVTCDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 409.51, ALogP 3.88, HBA 5, HBD 1, PSA 75.29, QED 0.47
Compound (SMILES): CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-NGZCFLSTSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12
InChIKey: UCEQXRCJXIVODC-PMACEKPBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 369.42, ALogP 3.59, HBA 3, HBD 2, PSA 66.89, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: OFZJKCQENFPZBH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.67, ALogP 6.58, HBA 9, HBD 2, PSA 101.9, QED 0.3
Compound (SMILES): COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: SWZXEVABPLUDIO-WSZYKNRRSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Irreversible inhibition of inducible 20S proteasome subunit beta5i chymotrypsin-like activity in human WM cells using suc-LLVY-amc as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.62, ALogP 0.41, HBA 9, HBD 3, PSA 148.25, QED 0.3
Compound (SMILES): CCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: BJNLLBUOHPVGFT-GUECTAFGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1879.68
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: AHEVKYYGXVEWNO-UEPZRUIBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.64, ALogP -0.45, HBA 12, HBD 9, PSA 242.98, QED 0.09
Compound (SMILES): Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O
InChIKey: IETKPTYAGKZLKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at Gal4 DNA binding domain fused human PPARgamma (167 to 469 residues) transfected in HEK293 cells assessed as transactivation incubated for 24 hrs by luciferase assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 395.44, ALogP 2.41, HBA 7, HBD 1, PSA 90.29, QED 0.71
Compound (SMILES): CNCC(=O)c1ccc(O)c(O)c1
InChIKey: PZMVOUYYNKPMSI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 181.19, ALogP 0.5, HBA 4, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.[Cl-]
InChIKey: YXVCLPJQTZXJLH-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Deinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 /LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422)
UniProt: Q9RUB5
Assay: Binding affinity to Deinococcus radiodurans DXS
Measurement: Kd = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 425.32, ALogP 0.84, HBA 8, HBD 4, PSA 168.97, QED 0.35
Compound (SMILES): CN(C)[C@@H](c1cccc(O)c1)[C@H]1CCCC[C@H]1O
InChIKey: UVTLONZTPXCUPU-ZNMIVQPWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.35, ALogP 2.55, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1.Cl
InChIKey: LXGJPDKYMJJWRB-IERUDJENSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 804.9 nM (pChEMBL 6.090000152587891)
Descriptors: MW 340.49, ALogP 4.38, HBA 3, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1-c1ccccc1
InChIKey: DBHPVKNFKBKJCE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from human beta2-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 299.41, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.86