lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIKey: MUAICZWSFWUFNA-INIZCTEOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.67, ALogP 4.46, HBA 6, HBD 4, PSA 111.09, QED 0.3
Compound (SMILES): C[C@H](N(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIKey: KWVOXKDNAQPLPP-KRWDZBQOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 508.69, ALogP 4.8, HBA 6, HBD 3, PSA 102.3, QED 0.33
Compound (SMILES): CN(C)CCN(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: MCTMVANAYQPALM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 495.65, ALogP 2.93, HBA 7, HBD 3, PSA 105.54, QED 0.33
Compound (SMILES): CNc1nc2sc(-c3cccc(CNC(C)=O)c3)nc2c2c1ncn2C
InChIKey: JBRXERAIDOFGSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 366.45, ALogP 2.92, HBA 7, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(C)(C)CO)nc2N)cc1I
InChIKey: OLLXXVGRMYIESK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.33, ALogP 3.77, HBA 7, HBD 3, PSA 102.52, QED 0.53
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCCCC3)ccc21
InChIKey: GOIGYVCVLJOCLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 478.62, ALogP 3.92, HBA 6, HBD 3, PSA 102.3, QED 0.39
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCCCC3CO)ccc21
InChIKey: KMBKOQFKVOAXOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 508.65, ALogP 3.28, HBA 7, HBD 4, PSA 122.53, QED 0.31
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCOCC3)ccc21
InChIKey: PRGUDNWYEAHEQM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.59, ALogP 2.77, HBA 7, HBD 3, PSA 111.53, QED 0.39
Compound (SMILES): CC1COCC(C)N1Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: YHPAJLKMWLZGMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 508.65, ALogP 3.54, HBA 7, HBD 3, PSA 111.53, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(Cl)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: FPQQMWRUQKWZCF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 511.41, ALogP 5.13, HBA 6, HBD 2, PSA 85.25, QED 0.34
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCC(O)C3)ccc21
InChIKey: LSEPNYIMWPZFLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 480.59, ALogP 2.5, HBA 7, HBD 4, PSA 122.53, QED 0.34
Compound (SMILES): Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): C[C@H](Cc1cccc(F)c1)Oc1nc(N2CCNC[C@H]2C)ncc1F
InChIKey: QFPUYOAZKKYGQE-CHWSQXEVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human recombinant 5-HT2B expressed in HEK293 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.4, ALogP 2.56, HBA 5, HBD 1, PSA 50.28, QED 0.9
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: KDRGWBDOBCLUSE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 544.96, ALogP 5.49, HBA 6, HBD 2, PSA 85.25, QED 0.31
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1
InChIKey: IXLLRNNFUYEADZ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 414.51, ALogP 3.55, HBA 4, HBD 2, PSA 70.13, QED 0.52
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: VPOAOMZJBPMBQS-VQTJNVASSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 404.51, ALogP 2.89, HBA 4, HBD 2, PSA 70.13, QED 0.66
Compound (SMILES): CC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: AWFVUZFXTNVVQX-YYKXFKMVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 494.52, ALogP 5.55, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): CCC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: GWYSPLBUEQXDCT-LIIWEDMYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 508.55, ALogP 5.94, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CN(c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: LRIXMTVCKAOMMS-INIZCTEOSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.84, ALogP 3.42, HBA 4, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): O=C(C#Cc1ccccc1)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: ZCPAKJKFPGVKMN-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 388.47, ALogP 2.13, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ncccc2c1
InChIKey: AQBINFRWIVSTNH-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 415.5, ALogP 2.94, HBA 5, HBD 2, PSA 83.02, QED 0.53
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2F)C1
InChIKey: YWPTTYPLPQAACL-HZGZPEGRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 498.48, ALogP 5.25, HBA 3, HBD 2, PSA 50.36, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIKey: JLCBKZPEUMOYQE-KRWDZBQOSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.87, ALogP 3.73, HBA 4, HBD 2, PSA 86.71, QED 0.73
Compound (SMILES): CCN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
InChIKey: BAYWCFNEQZVNCY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 485.31, ALogP 4.46, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): CC(O)(C(=O)Nc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2Cl)cc1Cl)C(F)(F)F
InChIKey: XUPXFYHPDJNHNA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.38, ALogP 5.64, HBA 4, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2cc(F)ccc2c1
InChIKey: RNRZZDOZBGNGSH-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 432.5, ALogP 3.69, HBA 4, HBD 2, PSA 70.13, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)cc1
InChIKey: IISXBFMJBUQZEA-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 412.92, ALogP 3.36, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): C#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: VIEFFPUQDBQGEW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 298.35, ALogP 2.55, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: SWTDXRPWKGXCPJ-YBEGLDIGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of ATPase activity of SCV helicase assessed as phosphate release by colorimetric assay
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 298.29, ALogP 2.97, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): CC(O)(C(=O)Nc1ccc(N(CC2CC2)S(=O)(=O)c2ccccc2Cl)cc1Cl)C(F)(F)F
InChIKey: BFQFDUADWFMIBS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.35, ALogP 4.85, HBA 4, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): C=CCN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
InChIKey: NPQCUKWVPMFTSZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.32, ALogP 4.63, HBA 4, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): CN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: NZPSTYAGNIOCBZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.85, ALogP 3.29, HBA 5, HBD 2, PSA 110.5, QED 0.71
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIKey: ULBJHVVCMCYIST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 494.88, ALogP 3.2, HBA 6, HBD 2, PSA 113.01, QED 0.6
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc2ccccc2c1
InChIKey: CRHUKUIICKDJBR-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 432.5, ALogP 3.69, HBA 4, HBD 2, PSA 70.13, QED 0.51
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc(Cl)cc1
InChIKey: COFPYVCKURUCND-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  18 nM (pChEMBL 7.744999885559082)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc(F)cc1
InChIKey: QMXFZMPBYFJYLO-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 400.43, ALogP 2.67, HBA 4, HBD 2, PSA 70.13, QED 0.69
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)c1ccc(Cl)cc1
InChIKey: LPIPUHBDLDDLRV-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 477.79, ALogP 3.81, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(OCc2ccccc2)c1
InChIKey: VRKCLIARHIPPNE-YBEGLDIGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SCV helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.29, ALogP 2.97, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccccc21
InChIKey: GSGDLBUOSWGZER-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 360.29, ALogP 4.57, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): CN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: TZIIZUMIJNUKJX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.85, ALogP 3.12, HBA 5, HBD 3, PSA 124.01, QED 0.58
Compound (SMILES): COC(=O)CCc1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIKey: IWUARVFFASOWHD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.93, ALogP 3.52, HBA 6, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): CN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIKey: JOGPAHVMRGIBSE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.9, ALogP 3.43, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)c1ccc(F)cc1
InChIKey: AVJLSXGOQNVYRT-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 461.34, ALogP 3.3, HBA 4, HBD 2, PSA 70.13, QED 0.61
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)c1ccc(Cl)cc1
InChIKey: QRQOZMAZJKRVIF-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)c1ccc(F)c(F)c1
InChIKey: WCCRPCLBWZNRNV-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 418.42, ALogP 2.81, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1
InChIKey: DRIMIUYGTDAQOX-KRWDZBQOSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 462.98, ALogP 4.59, HBA 4, HBD 2, PSA 70.13, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIKey: DDGVRFAFSCAHHH-KQQUZDAGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 82700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 386.4, ALogP 3.43, HBA 7, HBD 2, PSA 94.45, QED 0.67
Compound (SMILES): CCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: IDBJLYFVNIELJW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-GnRH from human recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 456.64, ALogP 5.37, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CCN1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIKey: QRIYSXNSZBAVNJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.22, ALogP 2.53, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
InChIKey: SENFEQVLOFSJFU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.36, ALogP 2.97, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): COc1cccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc(S(N)(=O)=O)cc23)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QUVRQVCYBQIILJ-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 465.56, ALogP 3.09, HBA 4, HBD 3, PSA 118.16, QED 0.39
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2c(F)c(F)c(F)c(F)c2F)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IRBVXPDAKYXKMX-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 525.48, ALogP 3.77, HBA 3, HBD 3, PSA 108.93, QED 0.16
Compound (SMILES): O=C(O)c1cc2occc2[nH]1
InChIKey: MMAIBGHDBYQYDI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 151.12, ALogP 1.46, HBA 2, HBD 2, PSA 66.23, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccc(F)c3)c(C#N)c2)n1
InChIKey: MGEYXYRIODCARZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 331.35, ALogP 4.32, HBA 3, HBD 1, PSA 65.78, QED 0.78
Compound (SMILES): O=c1[nH]c2cc(F)ccc2cc1O
InChIKey: DIUYMCVADDVTRZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to biotinylated human recombinant DAAO by Biacore assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 179.15, ALogP 1.37, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIKey: DJIOCMRPQBSLOC-HDJSIYSDSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.37, ALogP 3.53, HBA 6, HBD 2, PSA 75.34, QED 0.73
Compound (SMILES): N/C(CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)=N\O
InChIKey: OHKKNUFVKFSRIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 1.49, HBA 6, HBD 2, PSA 82.39, QED 0.33
Compound (SMILES): O=c1[nH]c2ccc(F)cc2cc1O
InChIKey: XMEDGBPWEVERPL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to biotinylated human recombinant DAAO by Biacore assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 179.15, ALogP 1.37, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): O=c1[nH]c2cccc(F)c2cc1O
InChIKey: VKCGMOFYQAEVCP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to biotinylated human recombinant DAAO by Biacore assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 179.15, ALogP 1.37, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): O=c1[nH]c2cccc(Cl)c2cc1O
InChIKey: ZSDKFSDQDDGDRA-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P31228
Assay: Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 195.6, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21
InChIKey: DELLOEULSHGYCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 316.15, ALogP 3.18, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): C[C@@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-GFCCVEGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): N[C@@H](CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)C(=O)O
InChIKey: CTKOQDQPYZTIFY-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 1.16, HBA 6, HBD 2, PSA 87.1, QED 0.73
Compound (SMILES): CCc1cccc2[nH]c(=O)c(O)cc12
InChIKey: OSMAEQLDHFQOHZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to biotinylated human recombinant DAAO by Biacore assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 189.21, ALogP 1.8, HBA 2, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): O=c1[nH]c2ncccc2cc1O
InChIKey: IKJDIDUPEGBVKA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to biotinylated human recombinant DAAO by Biacore assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 162.15, ALogP 0.63, HBA 3, HBD 2, PSA 65.98, QED 0.6
Compound (SMILES): CS(=O)(=O)NCC#CN1C(=O)[C@H](CC[C@H](O)c2ccc(F)cc2)[C@H]1c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NXKQCLGJGYHISK-LGVKIFKBSA-N
Target: Niemann-Pick C1-like 1 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: A0MJA4
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in dog enterocyte brush border membrane
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 622.62, ALogP -0.38, HBA 10, HBD 6, PSA 203.16, QED 0.15
Compound (SMILES): N[C@H](CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)C(=O)O
InChIKey: CTKOQDQPYZTIFY-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 1.16, HBA 6, HBD 2, PSA 87.1, QED 0.73
Compound (SMILES): O=C(O)CN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: HCRXUFYSLPXCDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum
Measurement: Ki = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 271.32, ALogP 1.44, HBA 4, HBD 1, PSA 56.67, QED 0.92
Compound (SMILES): O=c1[nH]c2ccc(F)c(Cl)c2cc1O
InChIKey: SJNYFCFQCNCHDD-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P31228
Assay: Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 213.59, ALogP 2.03, HBA 2, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): Oc1noc2cc(Cl)ccc12
InChIKey: SJAPSPJRTQCDNO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 169.57, ALogP 2.19, HBA 3, HBD 1, PSA 46.26, QED 0.66
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): N#Cc1ccccc1[C@@H]1Cc2nccn2C1
InChIKey: KMOFNRDXTFJLAO-LLVKDONJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 209.25, ALogP 2.09, HBA 3, HBD 0, PSA 41.61, QED 0.72
Compound (SMILES): c1ccc(-c2ccccc2[C@@H]2Cc3nccn3C2)cc1
InChIKey: NGKTVUYBFUWABZ-OAHLLOKOSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 260.34, ALogP 3.89, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: PFMPKMYQXOCJMI-VWLOTQADSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.62, ALogP 5.27, HBA 4, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](N(C)C(C)=O)CC4)nc3cc2Cl)CC1
InChIKey: XDEIWEDXCSPRJV-QBNMFFNISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 464.08, ALogP 4.63, HBA 5, HBD 1, PSA 55.47, QED 0.7
Compound (SMILES): c1ccc([C@@H]2Cc3nccn3C2)c(-c2cncnc2)c1
InChIKey: OUQNCXBFEAQBPY-GFCCVEGCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki > 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 262.32, ALogP 2.68, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): c1ccc([C@@H]2Cc3nccn3C2)c(-c2ncco2)c1
InChIKey: MIWWMVGPFZMLEG-LLVKDONJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 251.29, ALogP 2.88, HBA 4, HBD 0, PSA 43.85, QED 0.7
Compound (SMILES): c1ccc([C@H]2Cc3nccn3C2)c(-c2ncco2)c1
InChIKey: MIWWMVGPFZMLEG-NSHDSACASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 251.29, ALogP 2.88, HBA 4, HBD 0, PSA 43.85, QED 0.7
Compound (SMILES): c1cncc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1
InChIKey: JVQZWPGHLBOWKN-CQSZACIVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki = 991 nM (pChEMBL 6)
Descriptors: MW 261.33, ALogP 3.29, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): c1ccc([C@@H]2Cc3nccn3C2)c(-c2ccncc2)c1
InChIKey: PEIDTOAIWXQRBC-CQSZACIVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 261.33, ALogP 3.29, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1O
InChIKey: NPGZZLCILZSYOC-KJUCIFOFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human cytochrome P450 2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.39, ALogP -0.55, HBA 9, HBD 3, PSA 128.34, QED 0.59
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)[C@@H]1O
InChIKey: NPGZZLCILZSYOC-UNCBZGBMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human cytochrome P450 2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.39, ALogP -0.55, HBA 9, HBD 3, PSA 128.34, QED 0.59
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCN3CCOCC3)c2=O)CC1
InChIKey: PTUSEGDNDWRYFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 398.51, ALogP 2.04, HBA 6, HBD 1, PSA 76.46, QED 0.83
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XZGDXOVFZQCZHF-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.53, ALogP 3.08, HBA 3, HBD 3, PSA 108.93, QED 0.43
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2F)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VNIVOHLQTOOUNO-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 453.52, ALogP 3.22, HBA 3, HBD 3, PSA 108.93, QED 0.41
Compound (SMILES): c1ccc(-n2cccn2)c([C@@H]2Cc3nccn3C2)c1
InChIKey: IPPGENORPYHMGX-GFCCVEGCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 250.31, ALogP 2.41, HBA 4, HBD 0, PSA 35.64, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1
InChIKey: FKMTZJPWARGCCN-OAHLLOKOSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 353.45, ALogP 3.26, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CNS(=O)(=O)CCc1ccccc1[C@@H]1Cc2nccn2C1
InChIKey: FQZYLYAFBBAGRL-CYBMUJFWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 305.4, ALogP 1.31, HBA 4, HBD 1, PSA 63.99, QED 0.91
Compound (SMILES): CNC(=O)c1cccc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1
InChIKey: PIDATBLWKGYAEW-MRXNPFEDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.39, ALogP 3.25, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): Fc1ccc(C2Cc3nccn3C2)c(-c2cncnc2)c1
InChIKey: LOWJTSZIULCLQH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki > 2370 nM (pChEMBL 5.625)
Descriptors: MW 280.31, ALogP 2.82, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): Fc1ccc(-c2cncnc2)c(C2Cc3nccn3C2)c1
InChIKey: VQAGIJGIBIOPGW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki > 2780 nM (pChEMBL 5.556000232696533)
Descriptors: MW 280.31, ALogP 2.82, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DVPZNDPOWUEVAP-UKSTWOGXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human cytochrome P450 2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.84, ALogP -0.87, HBA 10, HBD 4, PSA 148.57, QED 0.37
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](CN(C)C/C=C\CN)[C@@H](O)[C@H]3O)c2n1
InChIKey: MTDBNJKMVASAKC-LNNUBQDUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human cytochrome P450 2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.42, ALogP -1.22, HBA 10, HBD 4, PSA 148.57, QED 0.46
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(-c3cccnc3)c2)cs1
InChIKey: YSZKSMMSKUUKKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(C#N)c2)cs1
InChIKey: YPCGRVYMABSMOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxy-PEPY from rat mGluR5 expressed in human HEK-293 cells by liquid scintillation counting
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 242.28, ALogP 2.86, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccnc3)c(F)c2)cs1
InChIKey: WSZDFPKNUKEBNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1
InChIKey: QMYLVINSXJQURM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxy-PEPy from rat mGlu5 receptor expressed in HEK293A cells after 60 mins by scintillation counting
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 255.25, ALogP 2.65, HBA 3, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O
InChIKey: COBHXZIKLYWMLS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 404.43, ALogP 2.98, HBA 6, HBD 2, PSA 98.12, QED 0.55
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(C)c1=O
InChIKey: XOGGWMKIGUYGPC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 422.42, ALogP 3.12, HBA 6, HBD 2, PSA 98.12, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIKey: QZLKZEZKQRUHEU-NDEPHWFRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.66, ALogP 5.86, HBA 4, HBD 4, PSA 125.89, QED 0.15
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2cccc(F)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OETVVGBMHOOXEE-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 453.52, ALogP 3.22, HBA 3, HBD 3, PSA 108.93, QED 0.41
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccc(F)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HBXBBHXUSQPMDP-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 453.52, ALogP 3.22, HBA 3, HBD 3, PSA 108.93, QED 0.41
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2Cl)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RYGGOOLZVZYLTL-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.97, ALogP 3.73, HBA 3, HBD 3, PSA 108.93, QED 0.4
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2cccc(Cl)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FWCNJBJALAVNNC-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 469.97, ALogP 3.73, HBA 3, HBD 3, PSA 108.93, QED 0.4
Compound (SMILES): Fc1cccc(-c2cncnc2)c1C1Cc2nccn2C1
InChIKey: MXXSIQQCMWZCJR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki > 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 280.31, ALogP 2.82, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): Fc1ccc(C2Cc3nccn3C2)c(-c2ncco2)c1
InChIKey: BFDKAMOCQFIESP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki > 2160 nM (pChEMBL 5.665999889373779)
Descriptors: MW 269.28, ALogP 3.02, HBA 4, HBD 0, PSA 43.85, QED 0.72
Compound (SMILES): Fc1ccc(-c2ncco2)c(C2Cc3nccn3C2)c1
InChIKey: NOCWBSIDJYRURZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 269.28, ALogP 3.02, HBA 4, HBD 0, PSA 43.85, QED 0.72
Compound (SMILES): Fc1ccc(C2Cc3nccn3C2)c(-c2ccn[nH]2)c1
InChIKey: BXJSKCZBNVAQEJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 268.3, ALogP 2.75, HBA 3, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): Fc1ccc(C2Cc3nccn3C2)c(-n2cccn2)c1
InChIKey: PUGMNVJZHKJJKF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki > 3230 nM (pChEMBL 5.491000175476074)
Descriptors: MW 268.3, ALogP 2.55, HBA 4, HBD 0, PSA 35.64, QED 0.72
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)Nc1nc(-c2ccccc2)cs1
InChIKey: VETFNWHZDHZTFS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 386.43, ALogP 3.27, HBA 7, HBD 3, PSA 117.35, QED 0.31
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCc3cc(C(=O)NO)no3)n2)c1
InChIKey: VEZHOKIXUARAOE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 401.45, ALogP 2.85, HBA 8, HBD 4, PSA 143.37, QED 0.2
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: IIYIIIMKUDAFCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2R expressed in WIN-55212-stimulated U2OS cells assessed as reduction in forskolin-mediated cAMP level after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 393.46, ALogP 3.89, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: CKLGZXFOLMHCMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein by scintillation counting
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 351.28, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccccc3)c(C#N)c2)n1
InChIKey: KYTHDBXSBSSRTI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 313.36, ALogP 4.18, HBA 3, HBD 1, PSA 65.78, QED 0.79