lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1cnn2c1ccc1cc(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIKey: IVXFIEKMACDGAS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.42, ALogP 3.15, HBA 5, HBD 3, PSA 103.93, QED 0.63
Compound (SMILES): CCCN1CCO[C@H]2c3cc4c(cc3CC[C@@H]21)CNC4=O
InChIKey: FTCVLHZRRJVLPD-HOTGVXAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 286.38, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)COC4=O
InChIKey: PEJRVVYNELAPOR-HZPDHXFCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 287.36, ALogP 2.46, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CN(C)C4=O
InChIKey: PDUUSJJPAUMGTJ-IAGOWNOFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 300.4, ALogP 2.37, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCOC4=O
InChIKey: DWMRSXBZEPRVJO-IAGOWNOFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 301.39, ALogP 2.5, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCNC4=O
InChIKey: TUSYNOYQWBWIFT-IAGOWNOFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 300.4, ALogP 2.07, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1c(C(=O)NCNC(=O)C2CCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IRROACWHHOXLMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 491.81, ALogP 5.41, HBA 4, HBD 2, PSA 76.02, QED 0.45
Compound (SMILES): Cc1c(C(=O)NCNC(=O)C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GJDAYAYGBHFXGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 519.86, ALogP 6.19, HBA 4, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): Cc1c(C(=O)NCNC(=O)C2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VTBQAIZAOGRGJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 533.89, ALogP 6.58, HBA 4, HBD 2, PSA 76.02, QED 0.28
Compound (SMILES): Cc1c(C(=O)NCNC(=O)C2CCCC(C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GVQJGNUPKYXGPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 533.89, ALogP 6.44, HBA 4, HBD 2, PSA 76.02, QED 0.36
Compound (SMILES): CCCC1=Nc2cc(C(=O)NC3CCN(C(=O)OCC)CC3)ccc2Sc2ccccc21
InChIKey: VWNBBTPIOGZODA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 451.59, ALogP 5.42, HBA 5, HBD 1, PSA 71, QED 0.66
Compound (SMILES): O=C(NN1CCCCC1)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2
InChIKey: QPUXUSUONDVIKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.59, ALogP 5.98, HBA 4, HBD 1, PSA 44.7, QED 0.67
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(N1CCCCC1)c1ccccc1S2
InChIKey: VUSGRGCRFANYMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.02, ALogP 6.3, HBA 4, HBD 1, PSA 44.7, QED 0.5
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(N1CCC(F)(F)CC1)c1ccccc1S2
InChIKey: GHLZMFQTCPAANB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498, ALogP 6.54, HBA 4, HBD 1, PSA 44.7, QED 0.45
Compound (SMILES): OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIKey: CMOJRCASVGGDKQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 565.43, ALogP 7.57, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1)[C@H]1CCCNC1
InChIKey: NDTCTCKVFXXKQH-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 434.52, ALogP 3.36, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(O[C@H]2CC[C@@H](C)CC2)cc1
InChIKey: JSOWDDQPXGRIEY-KAOJSAQUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.54, ALogP 5.42, HBA 3, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): CCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccccc2)cc1
InChIKey: KDLAPHSXRALIBY-YADHBBJMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.44, ALogP 4.86, HBA 3, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: VQZMBKSKJMYQOE-MSOLQXFVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 339.39, ALogP 3.47, HBA 3, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: WSLJHPIECPXNSM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.47, ALogP 2.68, HBA 5, HBD 2, PSA 94.31, QED 0.72
Compound (SMILES): NS(=O)(=O)Cc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: AKTVIHKKGSLCNW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.5, ALogP 2.82, HBA 5, HBD 2, PSA 94.31, QED 0.69
Compound (SMILES): NCc1cccc(-c2cc3ccncc3cc2OC2CCNCC2)c1
InChIKey: NTUHQVDCFFIZRO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.44, ALogP 3.49, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): NCc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: DDEHKSKCGIBOPH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.44, ALogP 3.49, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: UTYBUUVNQWMPHL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.39, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): COC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](COC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: RQDDUSFPICWDPV-KLMMPHRKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 482.53, ALogP -0.25, HBA 9, HBD 3, PSA 161.39, QED 0.3
Compound (SMILES): COC[C@H](NC(=O)c1ccon1)C(=O)N[C@@H](COC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: YLZMWZGMKICTMS-VCAMNPENSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 468.51, ALogP -0.56, HBA 9, HBD 3, PSA 161.39, QED 0.3
Compound (SMILES): CCN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: QOWZWLUZYDFLKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 386.28, ALogP 4.86, HBA 3, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): CC(C)N1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: UBGVLKZTVPOVTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 400.31, ALogP 5.25, HBA 3, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): CC(C)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: WRYHYMZLAAULED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 414.34, ALogP 5.5, HBA 3, HBD 0, PSA 38.13, QED 0.57
Compound (SMILES): CC(C)(C)N1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: VFIZIOKGQULDPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 414.34, ALogP 5.64, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): O=C1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CCN1C1CCCC1
InChIKey: FQJAKVRJSIYTAP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 426.35, ALogP 5.79, HBA 3, HBD 0, PSA 38.13, QED 0.53
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIKey: OMHXSAMFEJVCPT-FGMNWAPQSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Activation of mouse wild type TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium concentration
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.51, ALogP 1.07, HBA 8, HBD 3, PSA 130.36, QED 0.43
Compound (SMILES): CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC
InChIKey: UPYTZZZLHBKNFL-VSYGCSOMSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Activation of mouse wild type TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium concentration
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 656.94, ALogP 8.2, HBA 7, HBD 2, PSA 110.13, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H]1C[C@@H]1O
InChIKey: LIBNBUULGCFJNR-MSOLQXFVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 311.51, ALogP 4.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H]1C[C@H]1O
InChIKey: LIBNBUULGCFJNR-QZTJIDSGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 311.51, ALogP 4.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H]1C[C@H]1O
InChIKey: LZHCSJBKBARIFQ-MTVZMXCXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H]1C[C@@H]1O
InChIKey: LZHCSJBKBARIFQ-NILUWUTCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIKey: IQBSCLXAECVABP-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 251.05
Compound (SMILES): Fc1ccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)cc1
InChIKey: DRPUDPGLWZAJQW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 270.27, ALogP 1.61, HBA 4, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): Fc1ccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c(F)c1
InChIKey: IGEKYOSIXSCTBG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.26, ALogP 1.75, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): Fc1ccc(F)c(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: IKHUGHDNRVPGIH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 288.26, ALogP 1.75, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): Clc1ccccc1C1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: JAKPSLPISUPJQR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 286.73, ALogP 2.13, HBA 4, HBD 2, PSA 83.14, QED 0.76
Compound (SMILES): Fc1ccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)cc1F
InChIKey: MHSDQXXJYZLCMS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 288.26, ALogP 1.75, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): Fc1cccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1F
InChIKey: OLVXNFIMZQIZMH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 288.26, ALogP 1.75, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): O=C(CCc1cn2c(n1)sc1cc(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIKey: GGGKZUYCIJIKSM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.45, ALogP 3.22, HBA 6, HBD 3, PSA 103.93, QED 0.63
Compound (SMILES): O=C(CCc1noc2c1CCc1cc(O)ccc1-2)NC1=C(C(=O)O)CCC1
InChIKey: JIRAUVHYTNPNIG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.39, ALogP 2.72, HBA 5, HBD 3, PSA 112.66, QED 0.75
Compound (SMILES): O=C(CCc1cn2c(n1)sc1cc(O)ccc12)NC1=C(C(=O)O)CCC1
InChIKey: KAIWEOYYMCCHAR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 371.42, ALogP 2.83, HBA 6, HBD 3, PSA 103.93, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ncccc2F)CC1
InChIKey: PGCXDURHYABITF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 488.41, ALogP 4.03, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): O=C(NCC1(c2ncccc2F)CCN(S(=O)(=O)CC2CC2)CC1)c1ccc(Cl)cc1Cl
InChIKey: DZOYUTVNBRSSFW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 500.42, ALogP 4.03, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(=O)[nH]ccc4cc3CC[C@H]21
InChIKey: BHWFWVGETJBMKF-IAGOWNOFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 298.39, ALogP 2.63, HBA 3, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cnc3cc(C(=O)O)ccc32)cc1
InChIKey: DLDQVYAFUZSJGE-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 in human platelets assessed as arachidonic acid release
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.53, ALogP 5.29, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): Cc1c(C(=O)NCNC(=O)CC2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PXQBJJBQVGTWSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 519.86, ALogP 6.19, HBA 4, HBD 2, PSA 76.02, QED 0.37
Compound (SMILES): Cc1c(C(=O)NCNC(=O)CC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DWYSFZRFYAUMOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 533.89, ALogP 6.58, HBA 4, HBD 2, PSA 76.02, QED 0.34
Compound (SMILES): O=C1OCCCN1Cc1ccc(OCC2CCCCC2)cc1
InChIKey: HTINJLILPKQVAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 303.4, ALogP 3.99, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CC(Oc1ccc(CN2CCCOC2=O)cc1)C1CCCCC1
InChIKey: KQEMZKYLAXZLML-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 317.43, ALogP 4.38, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CC1CN(Cc2ccc(OC(C)C3CCCCC3)cc2)C(=O)O1
InChIKey: AZJQUEMFTHBOCO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 317.43, ALogP 4.37, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIKey: BTOMRLLEGFBHIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.97, ALogP 7.04, HBA 3, HBD 1, PSA 41.46, QED 0.3
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2
InChIKey: MTEFLXYKMHWTNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.97, ALogP 6.5, HBA 3, HBD 1, PSA 41.46, QED 0.37
Compound (SMILES): CC(C)CNC(=O)c1ccc2c(c1)N=C(c1cccc(Cl)c1)c1ccccc1S2
InChIKey: VDDZJOLHLRDEQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 420.97, ALogP 6.36, HBA 3, HBD 1, PSA 41.46, QED 0.42
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2
InChIKey: YYGCEPFDGICETR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 420.97, ALogP 6.5, HBA 3, HBD 1, PSA 41.46, QED 0.37
Compound (SMILES): OC(CF)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)F)c1
InChIKey: SUNUUYGPXRDLDI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 529.45, ALogP 6.98, HBA 4, HBD 1, PSA 41.93, QED 0.34
Compound (SMILES): CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(OCc2ccccc2)cc1
InChIKey: NBHOQESCXBCMJH-RPWUZVMVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 415.49, ALogP 5.04, HBA 3, HBD 1, PSA 66.84, QED 0.59
Compound (SMILES): CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2cc(C)cc(C)c2)cc1
InChIKey: TXJDDXOYAJLWFR-RPBOFIJWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.52, ALogP 5.87, HBA 3, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccc(C)c(C)c2)cc1
InChIKey: VENVRIJBCPACKH-RPBOFIJWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.52, ALogP 5.87, HBA 3, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: CERIWOVVBPGJLM-YADHBBJMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 470.45, ALogP 5.67, HBA 4, HBD 1, PSA 79.73, QED 0.5
Compound (SMILES): Brc1cc2ccncc2cc1OC1CCNCC1
InChIKey: YYHDSZUOLCNFGQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.19, ALogP 3.13, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): CCS(=O)(=O)N1CCC(Oc2cc3cnccc3cc2Br)CC1
InChIKey: RZVRUQLUROIFJM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.31, ALogP 3.19, HBA 4, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): CC(=O)N1CCC(Oc2cc3cnccc3cc2Br)CC1
InChIKey: SKEOTXBIYXCDSL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.23, ALogP 3.39, HBA 3, HBD 0, PSA 42.43, QED 0.83
Compound (SMILES): CC(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccccc2)CC1
InChIKey: GXXUHIWUMKDBFY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.43, ALogP 4.29, HBA 3, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): CC(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: VNYNKUYRGDBEEL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.51, ALogP 2.94, HBA 5, HBD 1, PSA 102.59, QED 0.69
Compound (SMILES): COC[C@H](NC(=O)c1ccon1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: KVYCDMDHZNLNTN-GSRZOBFVSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 502.52, ALogP -0.36, HBA 9, HBD 3, PSA 161.39, QED 0.29
Compound (SMILES): COC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: LEMFZBFJRLSSKX-YMGHSFPGSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 516.55, ALogP -0.06, HBA 9, HBD 3, PSA 161.39, QED 0.29
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](COC)C(=O)N[C@@H](COC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1
InChIKey: HPDKOCMBVRUDSM-FQTNTNHHSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 512.56, ALogP -0.16, HBA 10, HBD 3, PSA 170.62, QED 0.25
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](COC)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)no1
InChIKey: VWQJDKOLBFDKEY-USVZDYLCSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 546.58, ALogP 0.03, HBA 10, HBD 3, PSA 170.62, QED 0.24
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: DAYKLWSKQJBGCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: FPFPBJJEDIYYGK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): COC(C)(C)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: ZYVLQPWWJVOLAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.36, ALogP 5.27, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): O=C1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CCN1CC(F)(F)F
InChIKey: HMPRRLJUDRDHCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 440.25, ALogP 5.41, HBA 3, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): CC(F)(F)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: ZMHYLSJQTABXPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 436.29, ALogP 5.5, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CC(F)(F)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1.Cl
InChIKey: MGCZJUCCELATGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.31, ALogP 5.86, HBA 3, HBD 0, PSA 21.06, QED 0.53
Compound (SMILES): O=C1NCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: MEVYMDOLNBEXMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 374.23, ALogP 3.97, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]1O
InChIKey: LIBNBUULGCFJNR-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 311.51, ALogP 4.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H]1O
InChIKey: LIBNBUULGCFJNR-ROUUACIJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 311.51, ALogP 4.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)c(C)nn12
InChIKey: PTXCVRZJGXONFE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 395.56, ALogP 4.11, HBA 7, HBD 0, PSA 62.45, QED 0.6
Compound (SMILES): CCCCN(CCC)c1nc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)c(C)nn12
InChIKey: HYEMZIURYDEUQG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.58, ALogP 4.5, HBA 7, HBD 0, PSA 62.45, QED 0.55
Compound (SMILES): CCN(CC)c1nc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: UBPQNFPZYQUOGL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 353.47, ALogP 3.02, HBA 7, HBD 0, PSA 62.45, QED 0.7
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: NVOQVQISWCSFPZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 413.53, ALogP 2.28, HBA 9, HBD 0, PSA 80.91, QED 0.53
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: LLQODZTYTMHLOD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 367.5, ALogP 3.78, HBA 7, HBD 1, PSA 71.24, QED 0.71
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChIKey: IFIUFCJFLGCQPH-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.27, ALogP 1.15, HBA 4, HBD 0, PSA 80.52, QED 0.59
Compound (SMILES): CSc1c(C#N)c(N)c(C#N)c(-c2ccccc2)c1-c1ccccc1
InChIKey: OMGCYEZTSFCXAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 341.44, ALogP 5.07, HBA 4, HBD 1, PSA 73.6, QED 0.53
Compound (SMILES): Fc1ccccc1C1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: GQGQIMIOFUHYBL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 270.27, ALogP 1.61, HBA 4, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): Clc1cccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: FDSMQUMEVKUVPA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 286.73, ALogP 2.13, HBA 4, HBD 2, PSA 83.14, QED 0.76
Compound (SMILES): Fc1cccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: KHKNCBRCIAXEGH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 270.27, ALogP 1.61, HBA 4, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): Fc1cc(F)c(F)c(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: HJLIOQAZIYHNGR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 306.25, ALogP 1.89, HBA 4, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): Fc1cc(F)cc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: LUAGNVOTAGSBDC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 288.26, ALogP 1.75, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)CC2)cn1
InChIKey: CNIZOWNEIPGKDU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 526.42, ALogP 3.41, HBA 6, HBD 1, PSA 97.19, QED 0.53
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)CC2)c1
InChIKey: VJAAPAVDSLDYMP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 526.42, ALogP 3.41, HBA 6, HBD 1, PSA 97.19, QED 0.53
Compound (SMILES): O=C(NCC1(c2ncccc2F)CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(Cl)cc1Cl
InChIKey: NKZROZLARMHSSI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 124.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 528.46, ALogP 4.74, HBA 5, HBD 1, PSA 79.37, QED 0.5
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cnc3ccc(C(=O)O)cc32)cc1
InChIKey: UWHDUBNIULVHHP-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 in human platelets assessed as arachidonic acid release
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 422.53, ALogP 5.29, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc3cc(C(=O)O)ccc32)cc1
InChIKey: MYASCUXZDQBWNK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 in human platelets assessed as arachidonic acid release
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.51, ALogP 4.68, HBA 6, HBD 1, PSA 94.31, QED 0.4
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc3ccc(C(=O)O)cc32)cc1
InChIKey: RAEVCUFENRFMMX-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 in human platelets assessed as arachidonic acid release
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.51, ALogP 4.68, HBA 6, HBD 1, PSA 94.31, QED 0.4
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ncc3cc(C(=O)O)ccc32)cc1
InChIKey: NTEDFWJRWODEGT-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 in human platelets assessed as arachidonic acid release
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.53, ALogP 5.29, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): CC1CN(Cc2ccc(OCC3CCCCC3)cc2)C(=O)O1
InChIKey: XKPPGLFHMVJURM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 303.4, ALogP 3.99, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CC(Oc1ccc(CN2C[C@H](C)OC2=O)cc1)C1CCCCC1
InChIKey: AZJQUEMFTHBOCO-MLCCFXAWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 317.43, ALogP 4.37, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CC1CN(Cc2ccc(OCCC3CCCCC3)cc2)C(=O)O1
InChIKey: BBOKFBYMJJGGLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 317.43, ALogP 4.38, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CC1CN(Cc2ccc(OC3CCCCC3)cc2)C(=O)O1
InChIKey: UOSWBJFZJZMDQY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 289.38, ALogP 3.74, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CC1CN(Cc2ccc(OCc3ccccc3)cc2)C(=O)O1
InChIKey: ULKFRFBFKYUUPL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 297.35, ALogP 3.61, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): O=C1OC2(CCOCC2)CN1Cc1ccc(OCC2CCCCC2)cc1
InChIKey: LFSPZMNFGGUOND-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 359.47, ALogP 4.15, HBA 4, HBD 0, PSA 48, QED 0.79
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(F)c(Cl)c1)c1ccccc1S2
InChIKey: OHOQFGDSEWQDAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.96, ALogP 6.64, HBA 3, HBD 1, PSA 41.46, QED 0.35
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)c(Cl)c1)c1ccccc1S2
InChIKey: ZEXNATVNEZMLSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 455.41, ALogP 7.16, HBA 3, HBD 1, PSA 41.46, QED 0.32
Compound (SMILES): CC(C)CNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)s1)c1ccccc1S2
InChIKey: FFERSIIOXZASMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 426.99, ALogP 6.42, HBA 4, HBD 1, PSA 41.46, QED 0.41
Compound (SMILES): CC(C)CCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2
InChIKey: YIJTUAAKYALJPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.54, ALogP 5.49, HBA 4, HBD 1, PSA 54.35, QED 0.48
Compound (SMILES): CCCC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2
InChIKey: LDNGKGGRFWIORK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.92, ALogP 6.96, HBA 3, HBD 0, PSA 29.43, QED 0.35
Compound (SMILES): OC(CCl)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)F)c1
InChIKey: DLNHKQIOTRJLQP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 545.91, ALogP 7.24, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): CC(C)C(O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)F)c1
InChIKey: GVFXYYZPLUMFBC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 539.52, ALogP 7.66, HBA 4, HBD 1, PSA 41.93, QED 0.31