lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1
InChIKey: BNQHZDZAQDLXCJ-BHVANESWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the inhibition of Opioid receptor kappa1 binding to guinea pig brain membranes, using 1 nM [3H]- U69,593 as radioligand
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 795.75, ALogP 9.14, HBA 7, HBD 4, PSA 135.68, QED 0.05
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](OCc2cccc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: ZTWLENQVRALUEE-ZRJFKUPHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus NS3 protease
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 634.77, ALogP 3.29, HBA 6, HBD 4, PSA 154.14, QED 0.28
Compound (SMILES): COc1cc(-c2ccc(CC3NCCc4cc(O)c(O)cc43)cc2)cc(OC)c1OC
InChIKey: UFPJRJORSDHDFB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human beta-1 adrenergic receptor (AR) in the presence of [125I]-iodocyanopindolol
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 421.49, ALogP 4.22, HBA 6, HBD 3, PSA 80.18, QED 0.52
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3cc(OCC4NCCc5cc(O)c(O)cc54)ccc3c2)cc1
InChIKey: GDXZPGVRXBBEKQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 618.76, ALogP 6.02, HBA 7, HBD 6, PSA 149.02, QED 0.08
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3cc(CC4NCCc5cc(O)c(O)cc54)ccc3c2)cc1
InChIKey: ASCKRJRRWMTXJM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibitory activity against CHO cells expressing human Beta-2 adrenergic receptor with [125I]-iodocyanopindolol
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 602.76, ALogP 6.18, HBA 6, HBD 6, PSA 139.79, QED 0.09
Compound (SMILES): Fc1ccc2c(NCCCCCCCNc3c4c(nc5cc(F)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: MWRCDYACTUEODY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 528.69, ALogP 8.29, HBA 4, HBD 2, PSA 49.84, QED 0.2
Compound (SMILES): c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: ZIDVXYDWJIVBSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 506.74, ALogP 8.41, HBA 4, HBD 2, PSA 49.84, QED 0.2
Compound (SMILES): c1cnc2nc3c(c(NCCCCCCCCNc4c5c(nc6ncccc46)CCCC5)c2c1)CCCC3
InChIKey: WHXABAAQSUQJBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 508.71, ALogP 7.2, HBA 6, HBD 2, PSA 75.62, QED 0.21
Compound (SMILES): CC(=O)/C=C/c1ccccc1
InChIKey: BWHOZHOGCMHOBV-BQYQJAHWSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 146.19, ALogP 2.29, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): N=C(N)c1ccc(O)c(OCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: NUHWZGMWIJFXIT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 440.48, ALogP 2.01, HBA 6, HBD 5, PSA 168.59, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)C1CCCN1C(=O)c1ccc(NC(=O)COc2cccc(C(=N)N)c2)cc1
InChIKey: LCSLCHZLVKSPQP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 466.54, ALogP 2.93, HBA 6, HBD 3, PSA 134.81, QED 0.33
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2Br)c2ccccc2)c1
InChIKey: KAOBTIAENRLCHJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 521.42, ALogP 4.73, HBA 4, HBD 3, PSA 108.51, QED 0.31
Compound (SMILES): c1ccc(Nc2ncnc3[nH]c4c(c23)CCCC4)cc1
InChIKey: ONNAZAHCACRHEO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 3.58, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIKey: CHZYPZGOCKQSGD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 3, HBA 4, HBD 3, PSA 108.51, QED 0.52
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1
InChIKey: DWIWLBLXPKNHIR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 1.46, HBA 5, HBD 3, PSA 117.74, QED 0.52
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: XTFNPRDJTOXNCC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 424.48, ALogP 2.3, HBA 5, HBD 4, PSA 148.36, QED 0.34
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: JOAHPSVPXZTVEP-YXJHDRRASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 340.47, ALogP 2.93, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CSc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: QNALDPHARCAOIP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 257.32, ALogP 2.79, HBA 5, HBD 2, PSA 72.03, QED 0.52
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)COc3cccc(C(=N)N)c3)cc2)CC1
InChIKey: VLODMPAGVYPFRM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 1.38, HBA 5, HBD 3, PSA 111.75, QED 0.51
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCCC3C(=O)O)cc2)c1
InChIKey: JMJFXIKBBLYVJA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.43, ALogP 1.68, HBA 5, HBD 4, PSA 145.81, QED 0.4
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: BZLKEVBCMKAFEF-QCZWDIFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 639.84, ALogP 2.77, HBA 7, HBD 5, PSA 156.88, QED 0.19
Compound (SMILES): c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3
InChIKey: KBQNIGWBLLTLRQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 478.68, ALogP 7.63, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): CC(=O)/C=C/c1ccccc1O
InChIKey: OIKUPYQBJLSNAS-VOTSOKGWSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 35897 nM (pChEMBL 4.449999809265137)
Descriptors: MW 162.19, ALogP 1.99, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3
InChIKey: CJYZVXNYXSEUCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 464.66, ALogP 7.23, HBA 4, HBD 2, PSA 49.84, QED 0.24
Compound (SMILES): COc1c(I)cc(CC2NCCc3nc(N)sc32)cc1I
InChIKey: OIXLSYRKUYDFOB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 527.17, ALogP 3.37, HBA 5, HBD 2, PSA 60.17, QED 0.6
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCCC1
InChIKey: ONLSYSOUHYDKMJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic m2 receptor
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 347.5, ALogP 3.79, HBA 4, HBD 0, PSA 38.77, QED 0.48
Compound (SMILES): O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1
InChIKey: RQHKZUBCUZVZEF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 317.43, ALogP 2.76, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OCC3NCCc4cc(O)c(O)cc43)cc2)cc1
InChIKey: RXIPBLIBGPJHJF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibitory activity against CHO cells expressing human Beta-2 adrenergic receptor with [125I]-iodocyanopindolol
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 568.7, ALogP 4.87, HBA 7, HBD 6, PSA 149.02, QED 0.13
Compound (SMILES): c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCCC4)c3c(nc2c1)CCCCC3
InChIKey: ZCQVAGLFOBYHQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 534.79, ALogP 9.19, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): Cc1ccc(NCCN(C)C)c2c(=O)c3cc(O)ccc3sc12
InChIKey: IJIQUDQBKAXAML-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  23970 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.44, ALogP 3.4, HBA 5, HBD 2, PSA 52.57, QED 0.72
Compound (SMILES): CCN(CC)CCNc1ccc(C)c2sc3ccc(O)cc3c(=O)c12
InChIKey: FOKHGBOYBLIJFC-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 356.49, ALogP 4.18, HBA 5, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): c1cnc2nc3c(c(NCCCCCCCNc4c5c(nc6ncccc46)CCCC5)c2c1)CCCC3
InChIKey: CFMNRJWKHXEFOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 494.69, ALogP 6.81, HBA 6, HBD 2, PSA 75.62, QED 0.24
Compound (SMILES): c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCCC4)c3c(nc2c1)CCCCC3
InChIKey: SQIANBUOIQPBJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 520.77, ALogP 8.8, HBA 4, HBD 2, PSA 49.84, QED 0.16
Compound (SMILES): CCN(CC)CCOCCOC(=O)C(C)c1ccccc1
InChIKey: RFIBKIAEGAGNPH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic m2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 2.69, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CC1
InChIKey: JEGFGHFALZOCIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic m2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.42, ALogP 2.62, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(Cl)cc32)n1
InChIKey: PLRVFYBEWPHSDO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 245.67, ALogP 2.72, HBA 4, HBD 2, PSA 72.03, QED 0.6
Compound (SMILES): CCc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: CXATXNKZINHFEL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 239.28, ALogP 2.63, HBA 4, HBD 2, PSA 72.03, QED 0.64
Compound (SMILES): Cc1ccccc1-c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: OWDGVMVOOYZAGC-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 367.45, ALogP 5.6, HBA 3, HBD 2, PSA 71.99, QED 0.36
Compound (SMILES): CCN(CC)CCOCCOCC1(c2ccccc2)CCCC1
InChIKey: SRADGLKKIKVDBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic m2 receptor
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 319.49, ALogP 3.87, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(Br)cc1-2
InChIKey: JJPNUYHDMXFJIO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 292.14, ALogP 2.29, HBA 4, HBD 2, PSA 72.03, QED 0.78
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccccc1-2
InChIKey: VXKOVZZJDGUSEF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of purified human thymidylate synthase isolated from an Escherichia coli harboring thy A gene cloned from SV40 transformed human fibroblast cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 213.24, ALogP 1.53, HBA 4, HBD 2, PSA 72.03, QED 0.7
Compound (SMILES): C=Cc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: LCNYCXOULVZWQU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 237.26, ALogP 2.71, HBA 4, HBD 2, PSA 72.03, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(C2=Cc3ccc(C(=O)O)cc3OC2)cc(C(C)(C)C)c1O
InChIKey: IHDQGGJODTUKOF-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity towards Retinoic acid receptor gamma
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 380.48, ALogP 5.62, HBA 3, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(F)cc32)n1
InChIKey: PAISEIMJHSEYSH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 229.21, ALogP 2.21, HBA 4, HBD 2, PSA 72.03, QED 0.58
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(OCC4NCCc5cc(O)c(O)cc54)cc3)cc2)cc1
InChIKey: PBDUGJXIYQGSPE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 644.79, ALogP 6.53, HBA 7, HBD 6, PSA 149.02, QED 0.07
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(CC4NCCc5cc(O)c(O)cc54)cc3)cc2)cc1
InChIKey: GNEIFZWDMCOTFS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human beta-1 adrenergic receptor (AR) in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3cccc(CC4NCCc5cc(O)c(O)cc54)c3)cc2)cc1
InChIKey: QWPHHLLRPMQBBN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human beta-1 adrenergic receptor (AR) in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cccc(CC4NCCc5cc(O)c(O)cc54)c3)c2)cc1
InChIKey: DHZKKUFSEKSPHA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human beta-1 adrenergic receptor (AR) in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-NSHDSACASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: SNEWVMXJSABDSK-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 353.33, ALogP 2.58, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O
InChIKey: PCXMWFJVQUFTBA-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 5.21, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): Cc1nc(O)c2c(ccc3ccccc32)n1
InChIKey: HVULCQPSGYYROI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Tested against thymidylate synthase (TS) in E. coli
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 210.24, ALogP 2.8, HBA 3, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): c1cnc2nc3c(c(NCCCCCCNc4c5c(nc6ncccc46)CCCC5)c2c1)CCCC3
InChIKey: OYFQRIHSVKLETO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 480.66, ALogP 6.42, HBA 6, HBD 2, PSA 75.62, QED 0.27
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(CC4NCCc5cc(O)c(O)cc54)cc3)c2)cc1
InChIKey: JCVVZLKASDJTCK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human beta-1 adrenergic receptor (AR) in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(OCC4NCCc5cc(O)c(O)cc54)cc3)c2)cc1
InChIKey: XGBKDGIMRVZUCW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibitory activity against CHO cells expressing human Beta-2 adrenergic receptor with [125I]-iodocyanopindolol
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 644.79, ALogP 6.53, HBA 7, HBD 6, PSA 149.02, QED 0.07
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1C21CCNC1
InChIKey: LKSUTFUZSGZMOS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 235.33, ALogP 2.87, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=C(OCOCCN1CCOCC1)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: HEMOQKNIQDRANN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic m2 receptor
Measurement: Ki = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.35, ALogP 4.04, HBA 5, HBD 0, PSA 48, QED 0.38
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
InChIKey: CFJMRBQWBDQYMK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 333.47, ALogP 3.4, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): Clc1ccc2c(NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: IXRJZUFMXJZPOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 547.57, ALogP 8.93, HBA 4, HBD 2, PSA 49.84, QED 0.21
Compound (SMILES): c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3
InChIKey: OTTDOZLQGARJRG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.63, ALogP 6.84, HBA 4, HBD 2, PSA 49.84, QED 0.27
Compound (SMILES): Clc1ccc2c(NCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: VPKBEAWMABSKGC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 575.63, ALogP 9.71, HBA 4, HBD 2, PSA 49.84, QED 0.17
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccccc1)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: GKLAUAGSCYZMQP-BFHYXJOUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 365.43, ALogP 0.16, HBA 5, HBD 5, PSA 127.76, QED 0.35
Compound (SMILES): CN1CCC=C(c2nsnc2Cl)C1
InChIKey: GHSRKHUQMJRXQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 215.71, ALogP 1.91, HBA 4, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC3NCCc4cc(O)c(O)cc43)cc2)cc1
InChIKey: YSNYDDHHZGWFBH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 552.7, ALogP 5.03, HBA 6, HBD 6, PSA 139.79, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIKey: JCQKMELKMGOGMR-GFCCVEGCSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-2-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 292.34, ALogP 3.23, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): Cc1ccccc1-c1ccc2c(C)cc(Nc3ccc(C(=N)N)cc3)nc2c1
InChIKey: BOCKSIHTPVVLBQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 366.47, ALogP 5.55, HBA 3, HBD 3, PSA 74.79, QED 0.33
Compound (SMILES): Cc1ccc(CC(CN/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BYFLNNAMRBCAOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of capsaicin-induced [Ca2+] uptake by Rat Vanilloid receptor 1 (VR1) expressing CHO cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 519.73, ALogP 4.5, HBA 5, HBD 3, PSA 96.86, QED 0.19
Compound (SMILES): Fc1ccc2c(NCCCCCCNc3c4c(nc5cc(F)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: RNCHLHHWJBXPLK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 514.66, ALogP 7.9, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: IYNUCVAQGDCTFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 478.68, ALogP 7.63, HBA 4, HBD 2, PSA 49.84, QED 0.24
Compound (SMILES): Clc1ccc2c(NCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: UAGMFLGLVVWYFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 561.6, ALogP 9.32, HBA 4, HBD 2, PSA 49.84, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: IOLRUMINDIUCLJ-RRFJBIMHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS/interferon gamma-stimulated TNFalpha release from HPBMC
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 395.46, ALogP 0.17, HBA 6, HBD 5, PSA 136.99, QED 0.31
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCN2
InChIKey: RTDPVOSMBHIAJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.49, ALogP 4.53, HBA 3, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccccc1
InChIKey: AIJIQCBYMBZLJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor stably transfected to HEK 293 human embryonic kidney cells using [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 358.46, ALogP 2.99, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): c1ccc(C2CCNC2)cc1
InChIKey: PRRFFTYUBPGHLE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]U-86170 binding to Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 147.22, ALogP 1.76, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: GSDSWSVVBLHKDQ-SNVBAGLBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): C[C@H](NC(=O)[C@](Cc1c[nH]c2ccccc12)(CN(C)C)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIKey: WZOWWAMXPMFHTB-ICACTRECSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro affinity for specific binding at Gerbil tachykinin receptor 1
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 538.65, ALogP 5.56, HBA 5, HBD 3, PSA 99.6, QED 0.22
Compound (SMILES): Fc1ccc2c(NCCCCCCCCNc3c4c(nc5cc(F)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: LGPLUMZTSHOAFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 542.72, ALogP 8.68, HBA 4, HBD 2, PSA 49.84, QED 0.19
Compound (SMILES): Nc1nc(O)c2c(ccc3cccc([N+](=O)[O-])c32)n1
InChIKey: KQTGGFXRDJELJZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 256.22, ALogP 1.98, HBA 6, HBD 2, PSA 115.17, QED 0.39
Compound (SMILES): COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC
InChIKey: KXMCSAUVAHKCOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory potency was evaluated against recombinant human AChE
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 415.49, ALogP 5.11, HBA 5, HBD 0, PSA 51.91, QED 0.39
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1.[Cl-]
InChIKey: CXFZFEJJLNLOTA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro ability to contract isolated guinea pig ileum was used to estimate M2/M3 agonist effect
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 281.76, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCC3)cc2)c1
InChIKey: FVUGJLVJKZGEJT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 352.39, ALogP 1.83, HBA 4, HBD 3, PSA 108.51, QED 0.54
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)c2ccccc2)c1
InChIKey: AXILADQNESPWAT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.5, ALogP 3.71, HBA 5, HBD 3, PSA 100.67, QED 0.38
Compound (SMILES): CC1=CC(N)=NCC1(C)C
InChIKey: BVWOQWKQOXPDAZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: The concentration required for inhibition of Inducible nitric oxide synthase in mouse
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 138.21, ALogP 1.33, HBA 2, HBD 1, PSA 38.38, QED 0.54
Compound (SMILES): COc1cccc(OC[C@@H]2CCCN2C)c1
InChIKey: UXWRSTLOGBZMGL-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation with [3H]-epibatine
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 221.3, ALogP 2.17, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: VDGFOKQGRCFEOV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 243.27, ALogP 1.54, HBA 5, HBD 2, PSA 81.26, QED 0.79
Compound (SMILES): CCCC1CC(C)=CC(N)=N1
InChIKey: BFRRSPPCKUKUNO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: The concentration required for inhibition of Inducible nitric oxide synthase in mouse
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 152.24, ALogP 1.86, HBA 2, HBD 1, PSA 38.38, QED 0.64
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(Cl)cc1-2
InChIKey: DVFIXPXJOITPGB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 247.69, ALogP 2.18, HBA 4, HBD 2, PSA 72.03, QED 0.75
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c2ccccc2)c1
InChIKey: RHLICEBRCHVWTC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.46, ALogP 4.93, HBA 5, HBD 3, PSA 106.02, QED 0.26
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2
InChIKey: PMBLXLOXUGVTGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human recombinant AChE.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 376.54, ALogP 5.31, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: PBWCWICQJUAIEY-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 324.3, ALogP 2.4, HBA 5, HBD 3, PSA 117.13, QED 0.29
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccc(OC)cc2)CCCC1
InChIKey: OLNQUFRKNPGGGS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic m2 receptor
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.5, ALogP 3.41, HBA 5, HBD 0, PSA 48, QED 0.45
Compound (SMILES): COc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: GKUPFLWKPATNMY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 241.25, ALogP 2.08, HBA 5, HBD 2, PSA 81.26, QED 0.64
Compound (SMILES): CCN(CC)CCOCCN(C)CC1(c2ccccc2)CCCC1
InChIKey: HJIDDNWODZXEAI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic m2 receptor
Measurement: Ki = 1569 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.53, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): Clc1cccc(Nc2ncnc3[nH]c(-c4ccccc4)c(-c4ccccc4)c23)c1
InChIKey: UYXXIXVMSUKWBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.88, ALogP 6.69, HBA 3, HBD 2, PSA 53.6, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
InChIKey: OFEZSBMBBKLLBJ-BAJZRUMYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [3H]DPCPX as radioligand
Measurement: Ki = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): Cc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: RSVSQKYNNIYRIO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 225.25, ALogP 2.38, HBA 4, HBD 2, PSA 72.03, QED 0.58
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(Cl)c3)c2c1-c1ccccc1
InChIKey: RFZCRPOSLBJMCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 334.81, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: FPUGCISOLXNPPC-IOSLPCCCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.27, ALogP -1.33, HBA 9, HBD 3, PSA 128.54, QED 0.63
Compound (SMILES): C=CCC1CC(C)=CC(N)=N1
InChIKey: RFJKCAIXDAGEDH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: The concentration required for inhibition of Inducible nitric oxide synthase in mouse
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 150.22, ALogP 1.64, HBA 2, HBD 1, PSA 38.38, QED 0.6
Compound (SMILES): Cc1c(Nc2ncc[nH]2)ccc2nccnc12
InChIKey: AEWIKTWIKIWVNJ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 225.26, ALogP 2.4, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): c1c[nH]c(Nc2ccc3[nH]cnc3c2)n1
InChIKey: NFSIDEIKDWWMOX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 199.22, ALogP 2.03, HBA 3, HBD 3, PSA 69.39, QED 0.59
Compound (SMILES): COc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIKey: DJOJDHGQRNZXQQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2ccccc21
InChIKey: ZLHVIYHWWQYJID-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 240.26, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): COc1cc(CC2NCCc3nc(N)sc32)cc(OC)c1OC
InChIKey: WCLVWYZGFNFOGA-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding Affinity against human Beta-3 adrenergic receptor expressed in Chinese hamster ovary(CHO) cells was measured by using [125I]ICYP radioligand
Measurement: Ki = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 335.43, ALogP 2.18, HBA 7, HBD 2, PSA 78.63, QED 0.87
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(F)cc1-2
InChIKey: USQWUPHCPKAJLS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 231.23, ALogP 1.67, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: NSHSCDMDDQNBOD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic m2 receptor
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 367.92, ALogP 4.05, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1cc(Cl)c(Cl)cc1-2
InChIKey: ZYRMHZFAQSGJFM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 282.13, ALogP 2.84, HBA 4, HBD 2, PSA 72.03, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: HWOWPGLTTSFLOQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 2.67, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): Brc1c(Nc2ncc[nH]2)ccc2nccnc12
InChIKey: FJXZFBTUCZEINA-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.12, ALogP 2.86, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): N=C(N)c1cccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)C(CC(=O)O)N3)c1
InChIKey: ACRAUDAJHFBUBH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): CCOC(=O)C(C)(C)c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: NQTRMKQQZOHULE-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.47, ALogP 4.46, HBA 5, HBD 2, PSA 98.29, QED 0.37
Compound (SMILES): C#Cc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: MSPDOIDTGBVYAT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 235.25, ALogP 2.05, HBA 4, HBD 2, PSA 72.03, QED 0.46
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3=Cc4ccc(C(=O)O)cc4OC3)ccc21
InChIKey: NOHAYALABUMJRK-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity towards Retinoic acid receptor gamma
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 362.47, ALogP 5.67, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): Cc1cc2nc(N)nc(O)c2c2ccccc12
InChIKey: WBCBIFZAKMWASR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 225.25, ALogP 2.38, HBA 4, HBD 2, PSA 72.03, QED 0.58
Compound (SMILES): C#Cc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: KDMWCHIEXCZAPJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 237.26, ALogP 1.51, HBA 4, HBD 2, PSA 72.03, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: RQXPDMRHSBINFY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 227.27, ALogP 1.84, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3COc4cc(C(=O)O)ccc4C3)ccc21
InChIKey: IHDJKLZRJCYNNI-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity towards Retinoic acid receptor gamma
Measurement: Ki = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 364.49, ALogP 5.45, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(C)cc1)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: KNCYWVRUUBOHGE-RRFJBIMHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.46, ALogP 0.47, HBA 5, HBD 5, PSA 127.76, QED 0.35
Compound (SMILES): CCN(CC)CCOCCNC(=O)C1(c2ccccc2)CCCC1
InChIKey: ODTXZWOEYDRFEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic m2 receptor
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 332.49, ALogP 2.97, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Clc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIKey: SVXFOLMQBCUDSL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.78, ALogP 4.23, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIKey: CEYLERMRBKSAND-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 3.89, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): Clc1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1
InChIKey: XOWGESNQLHDSON-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.75, ALogP 4.51, HBA 3, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: WCYJVRQPVHPWLQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.76, ALogP 3.32, HBA 2, HBD 2, PSA 61.96, QED 0.57