lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cncc(C(=O)N4CCC4)c3)cccc2c1N
InChIKey: ZRHJFOQMTHUEKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.45, ALogP 2.26, HBA 6, HBD 2, PSA 114.1, QED 0.69
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3ncccn3)cccc2c1N
InChIKey: LHKDIYKHGIOMPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human alpha2beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 308.35, ALogP 1.81, HBA 6, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIKey: TWSTVDPXWQPIIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human alpha5beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(O)c1
InChIKey: UMFVUEYVEGNPTM-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 544.63, ALogP 0.46, HBA 9, HBD 6, PSA 172.46, QED 0.26
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(N3CCC(NC4=NCCCN4)CC3)c(F)c2)C(=O)O)cc1
InChIKey: GFFKBNVAAGGGNS-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 590.63, ALogP 0.59, HBA 9, HBD 6, PSA 189.53, QED 0.23
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccc(O)cc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(O)c1
InChIKey: PCSAMHIZFOPKDJ-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 560.63, ALogP 0.17, HBA 10, HBD 7, PSA 192.69, QED 0.22
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccc(O)cc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(F)c1
InChIKey: NIAUTJLMLQTPHC-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 562.62, ALogP 0.6, HBA 9, HBD 6, PSA 172.46, QED 0.26
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(Cl)c1
InChIKey: WWPKVHRHQNABNG-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 563.08, ALogP 1.41, HBA 8, HBD 5, PSA 152.23, QED 0.31
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC[C@H](NC3=NCCCN3)C2)cc1F
InChIKey: NGWFKQKKCNUAJQ-JTSKRJEESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 546.63, ALogP 0.89, HBA 8, HBD 5, PSA 152.23, QED 0.31
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccs1)C(=O)O)c1ccc(N2CCC[C@H](NC3=NCCCN3)C2)cc1
InChIKey: HHUNTZLKFUBXAE-HKUYNNGSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 534.66, ALogP 0.82, HBA 9, HBD 5, PSA 152.23, QED 0.32
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIKey: LLODSKDIHVGRJD-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.53, ALogP 5.64, HBA 3, HBD 2, PSA 66.4, QED 0.4
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)c2cc(-c3ccc(-c4ccccc4O)cc3)cs2)cc1
InChIKey: CXLJHZLYJXTAEL-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 443.52, ALogP 5.34, HBA 4, HBD 3, PSA 86.63, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccco2)cc1
InChIKey: FFTSFVUSBPOJKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by microplate reader
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.4, ALogP 2.43, HBA 5, HBD 3, PSA 131.5, QED 0.62
Compound (SMILES): CN(C)CC(C)(C)c1cccc(OC(=O)NCCCCN2CCOCC2)c1
InChIKey: ZVFOYXYQFFWDEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 377.53, ALogP 2.73, HBA 5, HBD 1, PSA 54.04, QED 0.67
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CCCN2CCCC[C@H]12
InChIKey: GZPPTPXSBCSPFO-ZWKOTPCHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.53, ALogP 5.55, HBA 3, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): C[N+]12CCCC[C@@H]1[C@H](CN1c3ccccc3Sc3ccccc31)CCC2.[I-]
InChIKey: XBMAHMNZLNXZCO-KNEKBNMNSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 365.57, ALogP 5.7, HBA 2, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc2c(c1)N(C[C@@H]1CCCN3CCCC[C@H]13)c1ccccc1S2
InChIKey: MRPBCSPHOZQBHD-FUHWJXTLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.53, ALogP 6.57, HBA 3, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): c1ccc2c(c1)Oc1ccccc1N2C[C@@H]1CCCN2CCCC[C@H]12
InChIKey: YJQMMTUJLDBDEQ-ZWKOTPCHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 334.46, ALogP 5.19, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): c1ccc2c(c1)c1ccccc1n2C[C@@H]1CCCN2CCCC[C@H]12
InChIKey: MXAGSUACCIUARF-FXAWDEMLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.46, ALogP 5.06, HBA 2, HBD 0, PSA 8.17, QED 0.64
Compound (SMILES): c1ccc2c(c1)[Se]c1ccccc1N2C[C@@H]1CCCN2CCCC[C@H]12
InChIKey: HQEXJFWZSQNDAX-ZWKOTPCHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.42
Compound (SMILES): c1ccc2c(c1)[Se]c1ccccc1N2C[C@H]1CCCN2CCCC[C@H]12
InChIKey: HQEXJFWZSQNDAX-QZTJIDSGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 397.42
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1N2C[C@@H]1CCCN2CCCC[C@H]12
InChIKey: MLKHRHOCCGTRMH-LEWJYISDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.49, ALogP 4.99, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1N2C[C@@H]1CCCN2CCCC[C@H]12
InChIKey: JWPGJRXJVYVORQ-FCHUYYIVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.52, ALogP 5.19, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): C1=Cc2ccccc2N(C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc21
InChIKey: RTRVNRAJNZQPRH-FCHUYYIVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE using acetylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 344.5, ALogP 5.57, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1C2C[C@@H]1CCCN2CCCC[C@H]12
InChIKey: WVOUDCCPOUYBDE-LAUBAEHRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE using acetylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 349.54, ALogP 5.94, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C[N+]12CCCC[C@@H]1[C@H](CC1c3ccccc3Sc3ccccc31)CCC2.[I-]
InChIKey: OTCCXMDLGGHEGW-IVLQMDCSSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 364.58, ALogP 6.08, HBA 1, HBD 0, PSA 0, QED 0.58
Compound (SMILES): OC1(C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2Sc2ccccc21
InChIKey: UQQDCAMIUCXPRV-FXAWDEMLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 365.54, ALogP 5.04, HBA 3, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): C(=C1c2ccccc2Sc2ccccc21)[C@@H]1CCCN2CCCC[C@H]12
InChIKey: DMUVJIIWYVZLFU-LAUBAEHRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 347.53, ALogP 5.85, HBA 2, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): C(=C1c2ccccc2CCc2ccccc21)[C@@H]1CCCN2CCCC[C@H]12
InChIKey: XXJSMJREPJTXFU-SQJMNOBHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 343.51, ALogP 5.48, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C1=Cc2ccccc2C(=C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc21
InChIKey: ZKCPMBXUVKYKAT-SQJMNOBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE using acetylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 341.5, ALogP 5.87, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): c1ccc2c(c1)-c1ccccc1C2C[C@@H]1CCCN2CCCC[C@H]12
InChIKey: RPFNYEOSOUTFMU-GAJHUEQPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 317.48, ALogP 5.45, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): c1ccc2c(c1)-c1ccccc1C2C[C@H]1CCCN2CCCC[C@H]12
InChIKey: RPFNYEOSOUTFMU-UZUQRXQVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.48, ALogP 5.45, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): c1ccc(N(C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2)cc1
InChIKey: GQZLJCJJYGIQOK-SIKLNZKXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE using acetylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.48, ALogP 5.09, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): c1ccc(C(C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2)cc1
InChIKey: HOCOGSQQTMYEBM-JTHBVZDNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE using acetylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 319.49, ALogP 5.47, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C(=C(c1ccccc1)c1ccccc1)[C@@H]1CCCN2CCCC[C@H]12
InChIKey: FPEGGYAGDGRTNR-JTHBVZDNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 317.48, ALogP 5.38, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): c1ccc(C(SC[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2)cc1
InChIKey: QRKFWYLBWNOMIM-FCHUYYIVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 351.56, ALogP 5.77, HBA 2, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCN(CC)C(C)C(=O)N1c2ccccc2Sc2ccccc21.Cl
InChIKey: OMZUZRPGDRFFGQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes BChE
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 326.47, ALogP 4.55, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(C[C@@H]1CCCN2CCCC[C@H]12)N1c2ccccc2Sc2ccccc21
InChIKey: VBFVMVZMRAKGBX-ZWKOTPCHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.54, ALogP 5.47, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(C[C@H]1CCCN2CCCC[C@H]12)N1c2ccccc2Sc2ccccc21
InChIKey: VBFVMVZMRAKGBX-QZTJIDSGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 378.54, ALogP 5.47, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(CSC[C@@H]1CCCN2CCCC[C@H]12)N1c2ccccc2Sc2ccccc21
InChIKey: IZNKKWAMYBRXGH-RBUKOAKNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 424.64, ALogP 5.81, HBA 4, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): COc1ccc2c(c1)N(C(=O)CSC[C@@H]1CCCN3CCCC[C@H]13)c1ccccc1S2
InChIKey: DWXAWPNKUKCSGR-AZUAARDMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 454.66, ALogP 5.82, HBA 5, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CC(SC[C@@H]1CCCN2CCCC[C@H]12)C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: OIHWNHNKECXCTR-NRRUETGQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 438.66, ALogP 6.2, HBA 4, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): O=C(CCSC[C@@H]1CCCN2CCCC[C@H]12)N1c2ccccc2Sc2ccccc21
InChIKey: IIZZRBFBRZRZER-VQTJNVASSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.66, ALogP 6.2, HBA 4, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): O=C(CCCSC[C@@H]1CCCN2CCCC[C@H]12)N1c2ccccc2Sc2ccccc21
InChIKey: IPAWGXJELFQQHQ-LEWJYISDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE using acetylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 452.69, ALogP 6.59, HBA 4, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): O=C(CCCCSC[C@@H]1CCCN2CCCC[C@H]12)N1c2ccccc2Sc2ccccc21
InChIKey: OJJNBKOHBHOLSV-FCHUYYIVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE using acetylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 466.72, ALogP 6.98, HBA 4, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1N2CSC[C@@H]1CCCN2CCCC[C@H]12
InChIKey: XSOOJIUBTJQKSA-XZOQPEGZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 392.61, ALogP 5.88, HBA 3, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NC[C@@H]3CCCN4CCCC[C@H]34)c2c1
InChIKey: WDOZYYCIYOXKKX-QMHKHESXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE using acetylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 409.96, ALogP 5.73, HBA 4, HBD 1, PSA 37.39, QED 0.56
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCSC[C@@H]3CCCN4CCCC[C@H]34)c2c1
InChIKey: XNSCYIBQQMVLBX-AVRWGWEMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE using acetylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 470.08, ALogP 6.46, HBA 5, HBD 1, PSA 37.39, QED 0.32
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCSC[C@@H]3CCCN4CCCC[C@H]34)c2c1
InChIKey: HMKAKDYSOOVYMW-AFMDSPMNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE using acetylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 484.11, ALogP 6.85, HBA 5, HBD 1, PSA 37.39, QED 0.28
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(SC[C@@H]3CCCN4CCCC[C@H]34)c2c1
InChIKey: JMQZYBUNYNZUPH-QMHKHESXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 427.01, ALogP 6.41, HBA 4, HBD 0, PSA 25.36, QED 0.36
Compound (SMILES): O=c1ccc2cc(OCCCNC[C@@H]3CCCN4CCCC[C@H]34)ccc2o1
InChIKey: QGYFXRKMAMPCLQ-AZUAARDMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE using acetylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 370.49, ALogP 3.42, HBA 5, HBD 1, PSA 54.71, QED 0.6
Compound (SMILES): O=c1ccc2cc(OCCCSC[C@@H]3CCCN4CCCC[C@H]34)ccc2o1
InChIKey: QAFZMKUORVASTD-AZUAARDMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE using acetylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 387.55, ALogP 4.56, HBA 5, HBD 0, PSA 42.68, QED 0.51
Compound (SMILES): O=c1ccc2cc(OCCCCSC[C@@H]3CCCN4CCCC[C@H]34)ccc2o1
InChIKey: MBPONPFXNKHUNF-PZJWPPBQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE using acetylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.57, ALogP 4.95, HBA 5, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): O=c1ccc2cc(OCCCCCSC[C@@H]3CCCN4CCCC[C@H]34)ccc2o1
InChIKey: LARFNKKVRTVWOE-RBBKRZOGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE using acetylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 415.6, ALogP 5.34, HBA 5, HBD 0, PSA 42.68, QED 0.41
Compound (SMILES): O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1csc2ccccc12
InChIKey: LNOWKAKOWCRFFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 395.48, ALogP 4.2, HBA 6, HBD 0, PSA 66.69, QED 0.36
Compound (SMILES): O=C(CCN[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1)c1csc2ccccc12
InChIKey: KPIVRCFLGTVBTF-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 395.48, ALogP 4.25, HBA 6, HBD 1, PSA 75.48, QED 0.37
Compound (SMILES): N#Cc1ccc(N2CCC(NCCC(=O)c3csc4ccccc34)CC2)cc1
InChIKey: YXAMZZULKTZLSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 389.52, ALogP 4.6, HBA 5, HBD 1, PSA 56.13, QED 0.63
Compound (SMILES): O=C(CCN1CCC(N2CCOCC2)CC1)c1csc2ccccc12
InChIKey: JJZVVWLPZRDMIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 358.51, ALogP 3.27, HBA 5, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCN(CCC(O)c3csc4ccccc34)CC2)c(C(F)(F)F)c1
InChIKey: BOOMSWNMXVQXLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 479.52, ALogP 5.46, HBA 6, HBD 1, PSA 69.85, QED 0.38
Compound (SMILES): Nc1ccc(N2CCN(CCC(=O)c3csc4ccccc34)CC2)cc1
InChIKey: XRFFCWCDPLMTBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.5, ALogP 3.88, HBA 5, HBD 1, PSA 49.57, QED 0.55
Compound (SMILES): N#Cc1ccc(N2CCN(CCC(=O)c3csc4ccccc34)CC2)cc1
InChIKey: BLBGSVZSAPKHNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 375.5, ALogP 4.17, HBA 5, HBD 0, PSA 47.34, QED 0.63
Compound (SMILES): O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1csc2ccc(F)cc12
InChIKey: JHDXCMZBAOMJEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 413.47, ALogP 4.34, HBA 6, HBD 0, PSA 66.69, QED 0.34
Compound (SMILES): O=C(CCN1CCCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)c1csc2ccccc12
InChIKey: YNHUGQBAOKBGHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 477.51, ALogP 5.61, HBA 6, HBD 0, PSA 66.69, QED 0.26
Compound (SMILES): N#Cc1ccc(N2CCCN(CCC(=O)c3csc4ccccc34)CC2)cc1
InChIKey: OCUYPDIHOCKJNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 389.52, ALogP 4.56, HBA 5, HBD 0, PSA 47.34, QED 0.6
Compound (SMILES): O=C(CCN1CCCN(c2cnc3ccccc3n2)CC1)c1csc2ccccc12
InChIKey: PLUYBLULVPKJTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 416.55, ALogP 4.63, HBA 6, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): O=C(CCN1CC[C@@H](Nc2ccc([N+](=O)[O-])cc2)C1)c1csc2ccccc12
InChIKey: VPWPLNMNZHQEIO-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 395.48, ALogP 4.57, HBA 6, HBD 1, PSA 75.48, QED 0.36
Compound (SMILES): O=C(CCN[C@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1)c1csc2ccccc12
InChIKey: KPIVRCFLGTVBTF-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 395.48, ALogP 4.25, HBA 6, HBD 1, PSA 75.48, QED 0.37
Compound (SMILES): O=C(CCN[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1)c1csc2ccccc12
InChIKey: QUZXJJNRZJWDOO-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 463.48, ALogP 5.27, HBA 6, HBD 1, PSA 75.48, QED 0.29
Compound (SMILES): N#Cc1ccc(N2CC[C@H](NCCC(=O)c3csc4ccccc34)C2)cc1
InChIKey: QHGWJMMASXEGKY-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 375.5, ALogP 4.21, HBA 5, HBD 1, PSA 56.13, QED 0.66
Compound (SMILES): O=C(CCNC1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)c1csc2ccccc12
InChIKey: QMTZVARKJRJYBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 477.51, ALogP 5.66, HBA 6, HBD 1, PSA 75.48, QED 0.27
Compound (SMILES): O=C(CCNC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1csc2ccc(F)cc12
InChIKey: JONRWJRFWOPBMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 427.5, ALogP 4.78, HBA 6, HBD 1, PSA 75.48, QED 0.33
Compound (SMILES): N#Cc1ccc(N2CCN(CCC(O)c3csc4ccccc34)CC2)cc1
InChIKey: IANRROVFSPTZDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.51, ALogP 4.02, HBA 5, HBD 1, PSA 50.5, QED 0.73
Compound (SMILES): N#Cc1ccc(N2CCCN(CCC(O)c3csc4ccccc34)CC2)cc1
InChIKey: KWVWKSYSKYACBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 391.54, ALogP 4.41, HBA 5, HBD 1, PSA 50.5, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC[C@@H](NCCC(O)c3csc4ccccc34)C2)cc1
InChIKey: PPJGGUVOBLNDIY-IWPPFLRJSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 397.5, ALogP 4.1, HBA 6, HBD 2, PSA 78.64, QED 0.46
Compound (SMILES): N#Cc1ccc(N2CCC(NCCC(O)c3csc4ccccc34)CC2)cc1
InChIKey: BLZFUNSVSSNHRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 391.54, ALogP 4.46, HBA 5, HBD 2, PSA 59.29, QED 0.65
Compound (SMILES): OC(CCN1CCC(N2CCOCC2)CC1)c1csc2ccccc12
InChIKey: AQFQXNDANGFFNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 360.52, ALogP 3.12, HBA 5, HBD 1, PSA 35.94, QED 0.89
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1)c1ccc(Cl)cc1
InChIKey: NHLNXFYJDTYWFF-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 391.84, ALogP 2.4, HBA 5, HBD 3, PSA 107.86, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)c1ccc(Cl)cc1
InChIKey: HKROZILHQRCVAQ-RGVLZGJSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.86, ALogP 2.74, HBA 5, HBD 2, PSA 99.07, QED 0.61
Compound (SMILES): NNC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: CZPKRNKXNIHHII-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 255.25, ALogP -0.81, HBA 5, HBD 4, PSA 121.52, QED 0.3
Compound (SMILES): CN1C(C(=O)NN)=C(O)c2ccccc2S1(=O)=O
InChIKey: QQUPPJMXKCKBEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 269.28, ALogP -0.46, HBA 5, HBD 3, PSA 112.73, QED 0.36
Compound (SMILES): CN1C(=O)[C@@H](N)CCCC/C=C\C[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: OBPIVGRSZAQQJH-GWXSPRBYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 492.62, ALogP 2.41, HBA 5, HBD 4, PSA 124.76, QED 0.48
Compound (SMILES): N[C@H]1CCCC/C=C/C[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VLTYCGICAFLCPX-RIQYAMKISA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 536.63, ALogP 1.7, HBA 6, HBD 6, PSA 170.85, QED 0.29
Compound (SMILES): N[C@H]1CCCCCCC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UPQSBIJHSFWBPL-SDHOMARFSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 538.65, ALogP 1.92, HBA 6, HBD 6, PSA 170.85, QED 0.31
Compound (SMILES): N[C@H]1CCCCCC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: QYFCXOPXINLRHA-HJOGWXRNSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 524.62, ALogP 1.53, HBA 6, HBD 6, PSA 170.85, QED 0.32
Compound (SMILES): N[C@H]1CCCCCC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WESKKZCOSAUWJU-VABKMULXSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 466.58, ALogP 1.9, HBA 5, HBD 5, PSA 133.55, QED 0.46
Compound (SMILES): N[C@H]1CC/C=C/CC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ARSJSSGKWOEZPH-OXHFDGFTSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 522.6, ALogP 1.31, HBA 6, HBD 6, PSA 170.85, QED 0.3
Compound (SMILES): N[C@H]1CC/C=C\CC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ARSJSSGKWOEZPH-KVVWKALASA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 522.6, ALogP 1.31, HBA 6, HBD 6, PSA 170.85, QED 0.3
Compound (SMILES): N[C@H]1CC/C=C/CC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: QUJXIMWUJGTUEG-CLKUPZDLSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.63, ALogP 1.7, HBA 6, HBD 6, PSA 170.85, QED 0.29
Compound (SMILES): N[C@H]1CC/C=C\CN[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: DRAZQOHJCNVBRX-FJKSRIDYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 537.62, ALogP 0.46, HBA 7, HBD 7, PSA 182.88, QED 0.25
Compound (SMILES): N[C@H]1CC/C=C/CC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SFSFKMJTPVEWAE-NTIKOSHWSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.57, ALogP 1.97, HBA 4, HBD 4, PSA 113.32, QED 0.52
Compound (SMILES): N[C@H]1CC/C=C\CC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SFSFKMJTPVEWAE-BJFNZQINSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 448.57, ALogP 1.97, HBA 4, HBD 4, PSA 113.32, QED 0.52
Compound (SMILES): CN1C(=O)[C@@H](N)CCCC/C=C/C[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: OBPIVGRSZAQQJH-IYURWIEGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 492.62, ALogP 2.41, HBA 5, HBD 4, PSA 124.76, QED 0.48
Compound (SMILES): CN1C(=O)[C@@H](N)CCC/C=C/CC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: TUXMJBYUZCTCOD-AKKZCHCBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 492.62, ALogP 2.41, HBA 5, HBD 4, PSA 124.76, QED 0.48
Compound (SMILES): CN1C(=O)[C@@H](N)CCC/C=C\CC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: TUXMJBYUZCTCOD-BLSPALAFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 492.62, ALogP 2.41, HBA 5, HBD 4, PSA 124.76, QED 0.48
Compound (SMILES): O=C(O)c1ccc2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2c1
InChIKey: UKKBZXDYLWHXLI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 358.35, ALogP 4.07, HBA 5, HBD 3, PSA 103.54, QED 0.51
Compound (SMILES): O/N=C/c1c(O)ccc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: SFUGTTJDFJMSGN-RGVLZGJSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human full-length ERalpha receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 321.33, ALogP 3.95, HBA 5, HBD 4, PSA 93.28, QED 0.33
Compound (SMILES): O/N=C/c1c(O)ccc(-c2ccc(O)cc2)c1Cl
InChIKey: OGRZJPRETQPCLH-VIZOYTHASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human full-length ERbeta receptor by competitive radiometric binding assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 263.68, ALogP 3.23, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): O/N=C/c1c(O)ccc(-c2ccc(O)c(F)c2)c1Cl
InChIKey: CWBFECUIDZXHBY-OMCISZLKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human full-length ERbeta receptor by competitive radiometric binding assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 281.67, ALogP 3.37, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)n(-c3ccccc3)n2)c1
InChIKey: CBQYUAFRIGDERL-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human a-FABP by fluorescence spectrophotometry
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 446.51, ALogP 6.34, HBA 4, HBD 1, PSA 64.35, QED 0.32
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)n2)c1
InChIKey: YHFZYPBTQAQRFV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human a-FABP by fluorescence spectrophotometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.95, ALogP 6.99, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3ccco3)n(-c3ccc(Cl)cc3)n2)c1
InChIKey: SHZCVCMXGLLOCH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human a-FABP by fluorescence spectrophotometry
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.91, ALogP 6.58, HBA 5, HBD 1, PSA 77.49, QED 0.29
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3cccs3)n(-c3ccc(Cl)cc3)n2)c1
InChIKey: XMSCKNFCXAUYTR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human a-FABP by fluorescence spectrophotometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.98, ALogP 7.05, HBA 5, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): CC(Oc1cccc(-c2ccccc2-c2cc(-c3cccs3)n(-c3ccc(Cl)cc3)n2)c1)C(=O)O
InChIKey: XBRMNXZEERYMMV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human a-FABP by fluorescence spectrophotometry
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 501.01, ALogP 7.44, HBA 5, HBD 1, PSA 64.35, QED 0.25
Compound (SMILES): CCC(Oc1cccc(-c2ccccc2-c2cc(-c3cccs3)n(-c3ccc(Cl)cc3)n2)c1)C(=O)O
InChIKey: WKYVFAKPUNKNBD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human a-FABP by fluorescence spectrophotometry
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 515.03, ALogP 7.83, HBA 5, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): CC(C)(Oc1cccc(-c2ccccc2-c2cc(-c3cccs3)n(-c3ccc(Cl)cc3)n2)c1)C(=O)O
InChIKey: HOACFVYJBHHSBC-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human a-FABP by fluorescence spectrophotometry
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 515.03, ALogP 7.83, HBA 5, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): COC(=O)N1CC2C(N3CCCC3)CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: AXYUYAKZZNNKDG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COc1ccc(CN2CC3CCCC(N4CCCC4)C2CN3Cc2ccccc2)cc1
InChIKey: QGHZKNVBZNJZGF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 419.61, ALogP 4.4, HBA 4, HBD 0, PSA 18.95, QED 0.69