lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1ccccn1
InChIKey: XYNHEKMBRVZVQR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 337.47, ALogP 3, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1ccc[nH]1
InChIKey: SZXFAVGUAGOGII-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.46, ALogP 2.93, HBA 2, HBD 2, PSA 48.13, QED 0.78
Compound (SMILES): CCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: SLKURXRZHJOZOD-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 535.56, ALogP 5.09, HBA 5, HBD 0, PSA 64.43, QED 0.41
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCSCC1
InChIKey: BRURSPOWURURLR-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 632.94, ALogP 2.61, HBA 10, HBD 3, PSA 116.4, QED 0.29
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCC(O)CC1
InChIKey: HGWXPRKOQIXJQM-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 630.9, ALogP 2.02, HBA 10, HBD 4, PSA 136.63, QED 0.25
Compound (SMILES): CO[C@@H](CN(c1ccc(Oc2ccc(C)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIKey: BNMLMEDMDSOEPR-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 394.45, ALogP 2.07, HBA 6, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): NCC1CC1(C(=O)N1CCCc2ccccc21)c1ccccc1
InChIKey: NUAPUMDPHIFPBC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 2.88, HBA 2, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): CO[C@H](CN(c1ccc(Oc2ccc(C)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIKey: BNMLMEDMDSOEPR-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.45, ALogP 2.07, HBA 6, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCCC1
InChIKey: LPUWUJKXBAJQPQ-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 600.87, ALogP 2.65, HBA 9, HBD 3, PSA 116.4, QED 0.3
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCC1
InChIKey: LNSSSKHVPAVKJO-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 586.84, ALogP 2.26, HBA 9, HBD 3, PSA 116.4, QED 0.31
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: UNYQRNBJIKAMKU-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 1489 nM (pChEMBL 5.829999923706055)
Descriptors: MW 448.42, ALogP 1.92, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): Cc1ccc(Oc2ccc(N(CC(C)(O)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: VAYOACRDUZWWKM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 394.45, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.49
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1ccco1
InChIKey: RBGQVIWIAYEYFG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.2, HBA 3, HBD 1, PSA 45.48, QED 0.81
Compound (SMILES): NCC1CC1(C(=O)N1CCCCCC1)c1ccccc1
InChIKey: PZVMCTLCQFNWSD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 2.31, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1cnco1
InChIKey: PGQYZXSMJFWTHI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.43, ALogP 2.59, HBA 4, HBD 1, PSA 58.37, QED 0.81
Compound (SMILES): CN1CCN(C(=O)[C@H]2S[C@@H](n3cnc4c(NCc5cccc(I)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O)CC1
InChIKey: MYBNXQKFNAUZPY-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 629.91, ALogP 1.81, HBA 10, HBD 3, PSA 119.64, QED 0.29
Compound (SMILES): CCN(C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: REMDNJBPGYCGTO-CMCWBKRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 650.93, ALogP 4.09, HBA 9, HBD 3, PSA 116.4, QED 0.2
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCCCC1
InChIKey: UIMMMRXEOXHKFQ-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 614.9, ALogP 3.04, HBA 9, HBD 3, PSA 116.4, QED 0.3
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: BMSDLUUZGPIUGG-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.42, ALogP 1.42, HBA 6, HBD 3, PSA 116.17, QED 0.49
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1ncco1
InChIKey: NCRFMJNGTNNKEE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.43, ALogP 2.59, HBA 4, HBD 1, PSA 58.37, QED 0.81
Compound (SMILES): CN(C)c1ccc(/C=C2\CCC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
InChIKey: XRJCFZUOXQVWGF-NWILIBCHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 360.5, ALogP 5.04, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): COc1cc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc(OC)c1
InChIKey: ZNHZMFMDDLFSPW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.5, ALogP 4.05, HBA 8, HBD 1, PSA 104.3, QED 0.46
Compound (SMILES): CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: WQAFOQHZNVQHFW-KEPSJGTLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 562.76, ALogP 3.89, HBA 5, HBD 4, PSA 110.77, QED 0.3
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N2CCCC2)cc(N2CCCC2=O)c1)C(=O)NC1CCCCC1
InChIKey: JMVWEZMBTQMNME-RJSONGRPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 9277 nM (pChEMBL 5.03000020980835)
Descriptors: MW 589.78, ALogP 3.54, HBA 6, HBD 4, PSA 114.01, QED 0.3
Compound (SMILES): CN(CCO)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XCHYITXDTFKRLZ-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 604.86, ALogP 1.48, HBA 10, HBD 4, PSA 136.63, QED 0.23
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MZEXKOVEDRMBNG-MEQWQQMJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 426.93, ALogP 1.26, HBA 9, HBD 3, PSA 116.4, QED 0.63
Compound (SMILES): CCCN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: KLCIFIUHOLBBDX-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 602.89, ALogP 2.9, HBA 9, HBD 3, PSA 116.4, QED 0.28
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ZGHAVCDDQXZSFI-BQVMBELUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 412.9, ALogP 0.87, HBA 9, HBD 3, PSA 116.4, QED 0.63
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: WUDIIDPVRNKUNH-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 414.87, ALogP 1.55, HBA 6, HBD 3, PSA 116.17, QED 0.45
Compound (SMILES): NCC1CC1(C(=O)N1CCOCC1)c1ccccc1
InChIKey: YLMUIVZGFNCEHD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 260.34, ALogP 0.76, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): Cc1ccc(Oc2ccc(N(CCC(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: JZMCRZFBCUTVMT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 364.42, ALogP 2.45, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): NCC1CC1(C(=O)N1CCCCC1)c1ccccc1
InChIKey: HFDKMRZLKAZCKK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 258.37, ALogP 1.92, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCC(OC)OC
InChIKey: KGCAQBRBCVWBSF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 2.02, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: SNDQIKFTGSEGEF-KEPSJGTLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 5413 nM (pChEMBL 5.269999980926514)
Descriptors: MW 577.77, ALogP 3.76, HBA 6, HBD 5, PSA 122.8, QED 0.25
Compound (SMILES): CC(C)CNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: ZQPHLZSMHOLSCJ-RJSONGRPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 591.8, ALogP 4.01, HBA 6, HBD 5, PSA 122.8, QED 0.23
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XEIMWXWXYYOFBI-BQVMBELUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 412.9, ALogP 0.73, HBA 9, HBD 3, PSA 116.4, QED 0.62
Compound (SMILES): COCCNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)N(C)C)[C@@H](O)[C@H]1O
InChIKey: RVTJZQUAYIGBBT-AEISUSGSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 416.89, ALogP -0.04, HBA 10, HBD 3, PSA 125.63, QED 0.44
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IFLWEYGOFJRTEI-AEISUSGSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 398.88, ALogP 0.48, HBA 9, HBD 3, PSA 116.4, QED 0.64
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: GYCOCSHXBFMYGU-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 4819 nM (pChEMBL 5.320000171661377)
Descriptors: MW 398.41, ALogP 1.04, HBA 6, HBD 3, PSA 116.17, QED 0.45
Compound (SMILES): CC(C)N(C(=O)[C@@]1(c2ccccc2)CC1CN)C(C)C
InChIKey: YNXFZOVYRWOMIR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.41, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): NCC1C[C@@]1(C(=O)N1CCCC1)c1ccccc1
InChIKey: WDLBUKLHPSKQTF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 1.53, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CS(=O)(=O)N(CC(=O)NO)c1ccc(Oc2ccccc2)cc1
InChIKey: HSRYNFLYAOMHLV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 336.37, ALogP 1.75, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CCN(C(=O)C1(c2ccccc2)CC1CN)c1ccccc1
InChIKey: MHSMLXPGKSUMMH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 2.96, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1(c2ccccc2)CC1CN
InChIKey: MMSNYIQZTXLKBV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.43, ALogP 2.95, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCC1CCCC1
InChIKey: NXELRJXDBIVZKB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.5, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2)c1
InChIKey: HVFZUMJBEDTECP-KEPSJGTLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 550.74, ALogP 3.81, HBA 6, HBD 4, PSA 102.93, QED 0.3
Compound (SMILES): CCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: NFJZOPIVPQPDRI-KEPSJGTLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 47080 nM (pChEMBL 4.329999923706055)
Descriptors: MW 578.75, ALogP 3.73, HBA 6, HBD 4, PSA 120, QED 0.27
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(N(C)C)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XPEWVBVWYFBCIW-QRIDJOKKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 386.87, ALogP -0.03, HBA 9, HBD 2, PSA 107.61, QED 0.71
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha-glucosidase
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: RMIMJVOBTNOQRS-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 483.38, ALogP 2.17, HBA 9, HBD 3, PSA 116.4, QED 0.47
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(Br)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: QACVUZSNPPKTCI-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 527.83, ALogP 2.28, HBA 9, HBD 3, PSA 116.4, QED 0.43
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(F)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YYYKFLFKBXAYNZ-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 466.93, ALogP 1.65, HBA 9, HBD 3, PSA 116.4, QED 0.49
Compound (SMILES): COc1ccc(C#Cc2ccc(N(C[C@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: RRHRZNYTQKIVLU-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 404.44, ALogP 0.73, HBA 6, HBD 3, PSA 116.17, QED 0.37
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(C#Cc2ccc(Cl)cc2)cc1
InChIKey: MTGNXLIVWGHNAC-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 408.86, ALogP 1.37, HBA 5, HBD 3, PSA 106.94, QED 0.39
Compound (SMILES): CCN(CCOC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: RLOLTHVCQCDNSF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 1.4, HBA 3, HBD 1, PSA 55.56, QED 0.82
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCC(C)C
InChIKey: QPWPMQLSJRESDN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.46, ALogP 3.06, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CC(C)Oc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: AFLKXDWNKYXERG-KEPSJGTLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 578.75, ALogP 3.73, HBA 6, HBD 4, PSA 120, QED 0.29
Compound (SMILES): CCCCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: FWXBKZGTGOEOEX-FWGANANOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 606.81, ALogP 4.51, HBA 6, HBD 4, PSA 120, QED 0.21
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCCCC1
InChIKey: CSRWDVBETXKASM-SFTDATJTSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.54, ALogP 4.34, HBA 3, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCC1
InChIKey: MZEPZVJJEQVZKB-OALUTQOASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 369.49, ALogP 3.56, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCCC1
InChIKey: VVPLZIBCVXZTPQ-PMACEKPBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 383.51, ALogP 3.95, HBA 3, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): CCCCO[C@]1(c2cccc(O)c2)CCCC[C@@H]1CN(C)C
InChIKey: ZEDCZVINJCBZGE-MJGOQNOKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.46, ALogP 4.16, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)c1
InChIKey: GZHSLBYVXGDJDF-NXVJRICRSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 607.74, ALogP 5.18, HBA 5, HBD 3, PSA 90.9, QED 0.23
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1
InChIKey: YDCNYSQITCUGST-FEFKUCBWSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 593.72, ALogP 5.05, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): CCCO[C@]1(c2cccc(O)c2)CCCC[C@@H]1CN(C)C
InChIKey: UMFDUXSRXIHGAG-AEFFLSMTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 6248 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.44, ALogP 3.77, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCO[C@]1(c2cccc(O)c2)CCCC[C@@H]1CN(C)C
InChIKey: IXBHAYXQNHDHST-WBVHZDCISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 3776 nM (pChEMBL 5.420000076293945)
Descriptors: MW 277.41, ALogP 3.38, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCCC1([C@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1
InChIKey: XRISENIKJUKIHD-LHQZMKCDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.58, ALogP 4.34, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BKIADFDXLKFQRT-JVPBZIDWSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: PRAUQXGSSFLOAP-ROUUACIJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 357.48, ALogP 3.42, HBA 3, HBD 3, PSA 66.4, QED 0.67
Compound (SMILES): CO[C@]1(c2cccc(O)c2)CCCC[C@@H]1CN(C)C
InChIKey: IHHOPZQJPZTOOA-ZBFHGGJFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 263.38, ALogP 2.99, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c2)no1
InChIKey: RVBQIDXHOLKEKQ-LILOVNGRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to monkey bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 490.82, ALogP 4.53, HBA 6, HBD 2, PSA 101.14, QED 0.51
Compound (SMILES): COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)cc1OC
InChIKey: IFHZNCACLHUODT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 497.6, ALogP 4.39, HBA 5, HBD 1, PSA 90.19, QED 0.31
Compound (SMILES): CCCC[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BBXMTNLJEHRMMT-OALUTQOASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 371.5, ALogP 3.95, HBA 3, HBD 3, PSA 66.4, QED 0.58
Compound (SMILES): CC(C)(S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GQQVAGJSBUXNTK-INIZCTEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 343.45, ALogP 3.17, HBA 3, HBD 3, PSA 66.4, QED 0.71
Compound (SMILES): CC[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: HDIPKMHZRNJMPR-IRXDYDNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 343.45, ALogP 3.17, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: ISXNHFVFHVLVBQ-LRDDRELGSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 329.42, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.71
Compound (SMILES): COc1cccc([C@@]2(OCC3CC3)CCCC[C@@H]2CN(C)C)c1
InChIKey: XACDGGGJRPPGDU-QUCCMNQESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 3776 nM (pChEMBL 5.420000076293945)
Descriptors: MW 317.47, ALogP 4.07, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCCCO[C@]1(c2cccc(OC)c2)CCCC[C@@H]1CN(C)C
InChIKey: IXAZZNONZSLTKY-QUCCMNQESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 6688 nM (pChEMBL 5.170000076293945)
Descriptors: MW 319.49, ALogP 4.46, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: ZISAHLADKQRRPH-NTCNTBNZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.82, ALogP 3.36, HBA 7, HBD 2, PSA 105.82, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)cc1
InChIKey: CGEIKXUPHBHCKZ-BPFVEMAFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE4 from human EP4 receptor
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 413.9, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): O=C(CS)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OJDOJGWVKJJLMB-HNNXBMFYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 315.39, ALogP 2.4, HBA 3, HBD 3, PSA 66.4, QED 0.72
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)CCC3CCCC3)cc2Cl)CC1
InChIKey: IWSOFJPLHFSLJW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Antagonist activity at rat muscarinic M3 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 363.93, ALogP 4.39, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CCCO[C@]1(c2cccc(OC)c2)CCCC[C@@H]1CN(C)C
InChIKey: BJSPCVGBAKIYFP-MJGOQNOKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 3867 nM (pChEMBL 5.409999847412109)
Descriptors: MW 305.46, ALogP 4.07, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCO[C@]1(c2cccc(OC)c2)CCCC[C@@H]1CN(C)C
InChIKey: ZFUPFIUXGORYPF-AEFFLSMTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 291.44, ALogP 3.68, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Cn1cc(C2C=CN=N2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: FIVGKJJWXJXLRA-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation in presence of 50% human serum by cell based assay
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 434.46, ALogP 2.31, HBA 8, HBD 2, PSA 129.74, QED 0.66
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)cc1
InChIKey: IIIZQYRMSFTVQP-RWDVLYHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE4 from human EP4 receptor
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 379.46, ALogP 3.08, HBA 3, HBD 2, PSA 77.84, QED 0.69
Compound (SMILES): CCCCC1([C@@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)CCC1
InChIKey: HBUPHLCCOHKMME-QPAUGHQASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE4 from human EP4 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.53, ALogP 4.2, HBA 3, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): COc1cccc([C@@]2(OC)CCCC[C@@H]2CN(C)C)c1
InChIKey: VWXSFQRIRPPNDO-WBVHZDCISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 277.41, ALogP 3.29, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CCCCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: GNFGAVCXKPDIDD-QUJGQYFQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE4 from human EP4 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.52, ALogP 4.05, HBA 3, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): N=C(N)N/N=C/c1ccc(/C=N/NC(=N)N)cc1
InChIKey: DJQYBCUFGZTQSR-IAGONARPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 246.28, ALogP -0.68, HBA 4, HBD 6, PSA 148.52, QED 0.24
Compound (SMILES): Clc1cc(Nc2ncnc3[nH]nc(OCCCN4CCOCC4)c23)ccc1OCc1ccccn1
InChIKey: HYWZCMMMRGRRRF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 495.97, ALogP 3.83, HBA 9, HBD 2, PSA 110.31, QED 0.32
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2Cl)CC1
InChIKey: SDHOGIQMQNVNCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Antagonist activity at rat muscarinic M3 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 371.91, ALogP 4.05, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CO[C@]1(c2ccccc2)CCCC[C@@H]1CN(C)C
InChIKey: HRKLUXSFAYPUIK-CVEARBPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 2955 nM (pChEMBL 5.53000020980835)
Descriptors: MW 247.38, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CO[C@@]1(c2ccccc2)CCCC[C@H]1CN(C)C
InChIKey: HRKLUXSFAYPUIK-JKSUJKDBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 1565 nM (pChEMBL 5.800000190734863)
Descriptors: MW 247.38, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cn1cc(-c2cccc(O)c2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: NQHIKOUEIKTYET-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation in presence of 50% human serum by cell based assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 460.49, ALogP 2.66, HBA 7, HBD 3, PSA 125.25, QED 0.43
Compound (SMILES): Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-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 265.36, ALogP 0.61, HBA 5, HBD 2, PSA 75.91, QED 0.79
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)cc2Cl)CC1
InChIKey: IKOHDVPRNAINBB-MOPGFXCFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Antagonist activity at rat muscarinic M3 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 383.92, ALogP 4.22, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)N(C)c3cccn(O)c3=O)cc2)cc1
InChIKey: WIAJGSYMEDWMGP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.43, ALogP 2.71, HBA 7, HBD 1, PSA 98.07, QED 0.64
Compound (SMILES): CNC[C@@H]1CCCC[C@@]1(OC)c1cccc(O)c1
InChIKey: OSJBPKOZISTQCO-DZGCQCFKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 8999 nM (pChEMBL 5.050000190734863)
Descriptors: MW 249.35, ALogP 2.64, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): CNC[C@@H]1CCCC[C@@]1(OC)c1cccc(OC)c1
InChIKey: ZQJYAEVPJBDRFS-GOEBONIOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 263.38, ALogP 2.95, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): CNC[C@H]1CCCC[C@]1(OC)c1cccc(O)c1
InChIKey: OSJBPKOZISTQCO-HIFRSBDPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 5263 nM (pChEMBL 5.28000020980835)
Descriptors: MW 249.35, ALogP 2.64, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCCCO4)c23)ccc1OCc1ccccn1
InChIKey: YXSPCGHWERIFCY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 495.97, ALogP 4.52, HBA 9, HBD 2, PSA 110.31, QED 0.35
Compound (SMILES): COC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: RHSAUGZCZKFNLC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 510, ALogP 4.21, HBA 9, HBD 2, PSA 110.31, QED 0.32
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccccc3)cc2Cl)CC1
InChIKey: PUIFCTVMZJJWPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 343.86, ALogP 3.73, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCNC(=O)CCCCCNC(=O)COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)ccc1O)C(C)C
InChIKey: WHKGYJCRLQITBW-SWJBRDQASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 899.96
Compound (SMILES): CNC[C@H]1CCCC[C@]1(OC)c1cccc(OC)c1
InChIKey: ZQJYAEVPJBDRFS-ZBFHGGJFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 2.95, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): Cn1cc(-c2ccccc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: ANGZYJHVTPDSFK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation in presence of 50% human serum by cell based assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 444.5, ALogP 2.96, HBA 6, HBD 2, PSA 105.02, QED 0.51
Compound (SMILES): Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCNCC4)c23)ccc1OCc1ccccn1
InChIKey: CAZQZPUZMIOJCR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 480.96, ALogP 3.01, HBA 9, HBD 3, PSA 113.11, QED 0.33
Compound (SMILES): Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCC4)c23)ccc1OCc1ccccn1
InChIKey: KOQXIMMOAUHZFN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 465.95, ALogP 4.2, HBA 8, HBD 2, PSA 101.08, QED 0.38
Compound (SMILES): CCCCN(CCCC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-].[Br-]
InChIKey: VZUVCAGXYLMFEC-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 451.74, ALogP 6.82, HBA 1, HBD 0, PSA 7.12, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-].[Br-]
InChIKey: HLNKJDYNEWLULB-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 395.64, ALogP 5.26, HBA 1, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): O=c1c(N(CCN2CCOCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)cccn1O
InChIKey: LNJYGNLGJFKFCM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 505.98, ALogP 3.06, HBA 8, HBD 1, PSA 101.31, QED 0.47
Compound (SMILES): O=C(Nc1cc(-c2cccc(F)c2F)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: GTIVALHFRYXWRY-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation in presence of 50% human serum by cell based assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 548.47, ALogP 4.26, HBA 6, HBD 2, PSA 105.02, QED 0.37
Compound (SMILES): CC(=O)N1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: JNCKWWADGCZZGL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 523, ALogP 3.27, HBA 9, HBD 2, PSA 121.39, QED 0.34
Compound (SMILES): CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: BZUIGXZUUGQBLL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 494.99, ALogP 3.35, HBA 9, HBD 2, PSA 104.32, QED 0.36
Compound (SMILES): CNCCOc1n[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: MPSMEEDGQBLMNI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.88, ALogP 3.32, HBA 8, HBD 3, PSA 109.87, QED 0.35
Compound (SMILES): CNCC1CCCCC1(OC)c1cccc(OC)c1
InChIKey: ZQJYAEVPJBDRFS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 3873 nM (pChEMBL 5.409999847412109)
Descriptors: MW 263.38, ALogP 2.95, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
InChIKey: XMOCLSLCDHWDHP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): CCCCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1
InChIKey: YYYAVCKEQQNXIB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 18807.82 nM (pChEMBL 4.730000019073486)
Descriptors: MW 337.9, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): COc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1ccccn1
InChIKey: VMDUWDNQTGHKSN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 491.55, ALogP 2.91, HBA 10, HBD 3, PSA 130.54, QED 0.3
Compound (SMILES): COc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1cccc(F)c1
InChIKey: PXOQNEQRSUORAM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 508.55, ALogP 3.66, HBA 9, HBD 3, PSA 117.65, QED 0.29
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCC)CCN2)c1
InChIKey: JWYOKBPWLVCFKU-ICYKMPLBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 559.7, ALogP 4.39, HBA 5, HBD 3, PSA 90.9, QED 0.34
Compound (SMILES): COc1cccc([C@@]2(OCCCO)CCCC[C@@H]2CN(C)C)c1
InChIKey: GWOOARVSRFHYAH-MJGOQNOKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 3861 nM (pChEMBL 5.409999847412109)
Descriptors: MW 321.46, ALogP 3.04, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1OC
InChIKey: UBYBLIILTZTSFV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 437.54, ALogP 3.58, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): O=C(Nc1cc(-c2ccc(O)cc2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: HVKODJSGQZTNDF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation in presence of 50% human serum by cell based assay
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 528.49, ALogP 3.69, HBA 7, HBD 3, PSA 125.25, QED 0.37
Compound (SMILES): O=C(Nc1cc(-c2ccn[nH]2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: SVZKFTJMAREGOJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation in presence of 50% human serum by cell based assay
Measurement: IC50 = 1421 nM (pChEMBL 5.849999904632568)
Descriptors: MW 502.46, ALogP 2.71, HBA 7, HBD 3, PSA 133.7, QED 0.39