lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1
InChIKey: BRYGRWNTDBRNDJ-YVEFUNNKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit the mammalian Acetylcholinesterase by 50% was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP 2.48, HBA 4, HBD 2, PSA 95.94, QED 0.8
Compound (SMILES): Nc1cc(-n2nnnc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2F)ccc1Cl
InChIKey: JDAZRFZGWTVXFQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against trypsin using human purified enzymes
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 429.84, ALogP 2.53, HBA 7, HBD 2, PSA 119.03, QED 0.61
Compound (SMILES): CCNC1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CNC)cc21
InChIKey: LDZKSFIAAKAVTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.53, ALogP -0.01, HBA 8, HBD 3, PSA 121.44, QED 0.62
Compound (SMILES): CNCC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: ATGMPADGCOPYCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 336.38, ALogP 0.03, HBA 7, HBD 4, PSA 139.1, QED 0.58
Compound (SMILES): CNCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: HGPXIKRAJDHPJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 398.47, ALogP 0.29, HBA 6, HBD 4, PSA 147.46, QED 0.53
Compound (SMILES): NCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: VHZWHUKTJWRQOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 229.26, ALogP -0.77, HBA 4, HBD 3, PSA 115.28, QED 0.63
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1)C(=N)N
InChIKey: DACGDZLVWJQELB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 448.51, ALogP -1.25, HBA 9, HBD 5, PSA 214.32, QED 0.25
Compound (SMILES): Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Cl)ccc1Cl
InChIKey: FMDGPTPTPGJYJM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against trypsin using human purified enzymes
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 504.36, ALogP 3.12, HBA 8, HBD 3, PSA 158.88, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: FUNRQCDHJDPRHR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against trypsin using human purified enzymes
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 493.48, ALogP 2.85, HBA 10, HBD 2, PSA 158.89, QED 0.38
Compound (SMILES): CN(CC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)C(=N)N
InChIKey: QYRJINYGVKWGRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 433.3, ALogP -0.95, HBA 6, HBD 5, PSA 202.53, QED 0.29
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1I)C(=N)N
InChIKey: HGWSQLDUMHTXKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.23, ALogP -0.3, HBA 4, HBD 4, PSA 142.37, QED 0.31
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)C(=N)N
InChIKey: MGOWXGSBCKPMAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 364.23, ALogP -0.14, HBA 4, HBD 4, PSA 142.37, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(CNCCCCCCNCCSSCCNCCCCCCNCc5ccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)cc5)cc4)CC3)nc(N)c2cc1OC
InChIKey: IOEGVBQNHJRVBB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1D-adrenoceptors on isolated thoracic aorta from rat
Measurement: IC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1161.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4cccc(CNCCCCCCNCCSSCCNCCCCCCNCc5cccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)c5)c4)CC3)nc(N)c2cc1OC
InChIKey: LWYWVWVBCDLOEW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1D-adrenoceptors on isolated thoracic aorta from rat
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1161.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccccc4CNCCCCCCNCCSSCCNCCCCCCNCc4ccccc4C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)CC3)nc(N)c2cc1OC
InChIKey: GVZOLVBSXHMQGQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1D-adrenoceptors on isolated thoracic aorta from rat
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1161.56
Compound (SMILES): Nc1noc2ccc(-n3nnnc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)cc12
InChIKey: MJFTYSXBQUYFFQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against trypsin using human purified enzymes
Measurement: Ki > 5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 494.47, ALogP 2.09, HBA 10, HBD 3, PSA 184.91, QED 0.33
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-HBMCJLEFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): NCC(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: BWDVZBBVWPVFAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 229.26, ALogP -0.77, HBA 4, HBD 3, PSA 115.28, QED 0.63
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1csc(-c2ccccc2)n1
InChIKey: FYQXBVAUOGELFR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.43, ALogP 3.58, HBA 4, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): CN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)C(=N)N
InChIKey: HOBRTXAYLSXCNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 285.33, ALogP -0.9, HBA 4, HBD 4, PSA 142.37, QED 0.42
Compound (SMILES): CN(CC(=O)Nc1ccccc1S(N)(=O)=O)C(=N)N
InChIKey: WXKFEIIAGNQKJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 285.33, ALogP -0.9, HBA 4, HBD 4, PSA 142.37, QED 0.42
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)C(=N)N
InChIKey: KHBSDTMLUCIQSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 319.77, ALogP -0.25, HBA 4, HBD 4, PSA 142.37, QED 0.45
Compound (SMILES): CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=N)N
InChIKey: WOHXSMOFPCIDHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 313.38, ALogP -1.18, HBA 4, HBD 4, PSA 142.37, QED 0.39
Compound (SMILES): CN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=N)N
InChIKey: DAPNTAAOHWTXCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 299.36, ALogP -1.22, HBA 4, HBD 4, PSA 142.37, QED 0.4
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: ZLPAZVDKFDGTOW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 6623 nM (pChEMBL 5.179999828338623)
Descriptors: MW 384.5, ALogP 3.53, HBA 4, HBD 1, PSA 87.03, QED 0.74
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)C2CCNCC2)cc1
InChIKey: FSCRNHORKPOZOC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 465.56, ALogP 1.91, HBA 5, HBD 7, PSA 161.23, QED 0.23
Compound (SMILES): Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)cn1
InChIKey: DUTMSPYSKLRLIM-XUZZJYLKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 455.65, ALogP 3.38, HBA 5, HBD 3, PSA 114.34, QED 0.58
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCOCC3)cc2)c1
InChIKey: UVEOJKYLXAKLAV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 9422 nM (pChEMBL 5.03000020980835)
Descriptors: MW 391.52, ALogP 3.96, HBA 4, HBD 1, PSA 65.36, QED 0.73
Compound (SMILES): CNCC(=O)Nc1ccc(S(=O)(=O)/N=c2\sc(S(N)(=O)=O)nn2C)cc1
InChIKey: WQNDOASZRAMVMT-BOPFTXTBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.5, ALogP -1.42, HBA 9, HBD 3, PSA 165.61, QED 0.52
Compound (SMILES): CNCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NDKMUPXZUPLBOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 271.34, ALogP -0.79, HBA 4, HBD 3, PSA 101.29, QED 0.63
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=N)N
InChIKey: JBTWLZMTMWBTND-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 285.33, ALogP -0.9, HBA 4, HBD 4, PSA 142.37, QED 0.42
Compound (SMILES): CNCC(=O)NS(=O)(=O)c1ccc(CCO)cc1
InChIKey: UUZOIUYMDBJIQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 272.33, ALogP -0.75, HBA 5, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): CN1CCc2ccc3oc(=O)c4cccc5c4c3c2[C@H]1C5
InChIKey: UCVKKWQVIIHPLH-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards cloned human Dopamine receptor D2A using [3H]- Raclopride as radioligand.
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 277.32, ALogP 3.03, HBA 3, HBD 0, PSA 33.45, QED 0.47
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1F)C(=N)N
InChIKey: ITZGDEURFAXXPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 303.32, ALogP -0.76, HBA 4, HBD 4, PSA 142.37, QED 0.43
Compound (SMILES): Oc1cc2c(cc1O)C(Cc1cc(I)cc(I)c1)NCC2
InChIKey: PDQNCKWPRIQWGX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol (ICYP).) PR = potency ratio relative to TMQ
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 507.11, ALogP 3.74, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): CNCC(=O)NS(=O)(=O)c1nc2ccc(OCCO)cc2s1
InChIKey: BIHDKIAANBTOQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.4, ALogP -0.31, HBA 8, HBD 3, PSA 117.62, QED 0.63
Compound (SMILES): CCc1sc2ccc(Cl)c3c2c1CN(C)CC3
InChIKey: BAAUEDJUTZLMAN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 265.81, ALogP 4.11, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCc2c(Cl)ccc3oc(Br)c(c23)C1
InChIKey: NYGANYRUZQPPGP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 300.58, ALogP 3.84, HBA 2, HBD 0, PSA 16.38, QED 0.73
Compound (SMILES): C=CCSS/C=C/C[S+]([O-])CC=C
InChIKey: IXELFRRANAOWSF-FNORWQNLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 234.41, ALogP 3, HBA 3, HBD 0, PSA 23.06, QED 0.28
Compound (SMILES): CNCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: QLGPNIHNJYSXNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 257.31, ALogP -0.83, HBA 4, HBD 3, PSA 101.29, QED 0.64
Compound (SMILES): CN1CCc2ccc3cnc4cccc5c4c3c2[C@H]1C5
InChIKey: XKOOJEWWQSZWFX-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards cloned human Dopamine receptor D2A using [3H]- Raclopride as radioligand.
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 260.34, ALogP 3.47, HBA 2, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): NCC(=O)NS(=O)(=O)c1nc2ccc(O)cc2s1
InChIKey: RZZKJLHOPQGOIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 287.32, ALogP -0.23, HBA 7, HBD 3, PSA 122.38, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: ZZSVTGUBKHVPCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.45, ALogP 2.19, HBA 7, HBD 1, PSA 93.81, QED 0.73
Compound (SMILES): CNCC(=O)NS(=O)(=O)c1nc2ccc(O)cc2s1
InChIKey: IOCHAGJKMZSJCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 301.35, ALogP 0.03, HBA 7, HBD 3, PSA 108.39, QED 0.73
Compound (SMILES): CNCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: UDEGAALAQOUSOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 300.37, ALogP 0.1, HBA 6, HBD 3, PSA 114.18, QED 0.74
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: CKFWDLFFXXVSBJ-DHIUTWEWSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62633
Assay: Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 417.57, ALogP 4.51, HBA 5, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)C2CC2)cc1
InChIKey: OFHIDCXTPRDHRY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 422.49, ALogP 2.32, HBA 4, HBD 6, PSA 149.2, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO
InChIKey: DCPCOKIYJYGMDN-HUDVFFLJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Fatty-acid amide hydrolase (FAAH) activity in human lymphoma U937 cell using [3H]AEA as substrate in the 0-25 uM conc
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.55, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): NCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: XKTOGAYSSPHDPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 286.34, ALogP -0.16, HBA 6, HBD 3, PSA 128.17, QED 0.72
Compound (SMILES): NCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: ARKRQADAPHFWFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.44, ALogP 0.03, HBA 6, HBD 4, PSA 161.45, QED 0.55
Compound (SMILES): CNCC(=O)NS(=O)(=O)c1ccc(CO)cc1
InChIKey: VICPMLARHJQXID-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 258.3, ALogP -0.8, HBA 5, HBD 3, PSA 95.5, QED 0.64
Compound (SMILES): CC(=O)[C@@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: SOMDWKASWVBBJU-MCNSLWKMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human melanocortin 4 receptor
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1443.72
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: VMLNLZZDRVQUJX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 458.52, ALogP 3.22, HBA 4, HBD 6, PSA 149.2, QED 0.23
Compound (SMILES): NCC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: PZBIVCGULFOUOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 322.35, ALogP -0.24, HBA 7, HBD 4, PSA 153.09, QED 0.59
Compound (SMILES): CCCC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: TUGOVYABBDCUDB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 3.63, HBA 4, HBD 1, PSA 59.37, QED 0.73
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12
InChIKey: GRTOGORTSDXSFK-BMYCAMMWSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of [3H]rauwolscine to CHO cells expressing the human Alpha-2C adrenergic receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 352.43, ALogP 3.18, HBA 4, HBD 1, PSA 54.56, QED 0.8
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)N)CC3)cc2)c1
InChIKey: PEXIOKZYTCPDQD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1427 nM (pChEMBL 5.849999904632568)
Descriptors: MW 461.65, ALogP 3.98, HBA 5, HBD 2, PSA 85.39, QED 0.55
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)CO
InChIKey: XLNHYBZVRFENAR-PHLHWJNWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Fatty-acid amide hydrolase (FAAH) activity in human lymphoma U937 cell using [3H]AEA as substrate in the 0-25 uM conc
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.55, ALogP 4, HBA 5, HBD 3, PSA 86.99, QED 0.15
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO
InChIKey: XLNHYBZVRFENAR-CGCDUOSSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Fatty-acid amide hydrolase (FAAH) activity in human lymphoma U937 cell using [3H]AEA as substrate in the 0-25 uM conc
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 394.55, ALogP 4, HBA 5, HBD 3, PSA 86.99, QED 0.15
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)CO
InChIKey: DCPCOKIYJYGMDN-NZRYSPDRSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Fatty-acid amide hydrolase (FAAH) activity in human lymphoma U937 cell using [3H]AEA as substrate in the 0-25 uM conc
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.55, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): C[C@]1(/C=C/COC(N)=O)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: SSPXJFPHCWPEHF-DXXCBAFQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Beta-lactamase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.31, ALogP -1.16, HBA 6, HBD 2, PSA 144.07, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(C(Cc4ccccc4)C(=O)NCC#N)c3)cc2)CC1
InChIKey: MILUUTXLDNUOSK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 4.07, HBA 4, HBD 1, PSA 59.37, QED 0.57
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIKey: OWYUAWZVZOVGHB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 492.5, ALogP 2.82, HBA 5, HBD 5, PSA 132.57, QED 0.3
Compound (SMILES): Cc1cc(-c2nnc3c4c(c(OCc5ccccn5)nn23)CCCC4)no1
InChIKey: QBYZDDIMNITMSB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to human alpha-5-beta-3-gamma-2 GABA-A receptor expressed in L(tk-) cells
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 362.39, ALogP 2.94, HBA 8, HBD 0, PSA 91.23, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(C(=O)c2ccccc2)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: XOYOSNAWCJGFIQ-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 553.68, ALogP 5.84, HBA 5, HBD 2, PSA 99.6, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cncc(F)c2)cc1-c1ccccc1C)C(=O)O
InChIKey: WDSKPWZWENCSDX-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 557.69, ALogP 6.34, HBA 5, HBD 2, PSA 82.53, QED 0.21
Compound (SMILES): CCCCc1cc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)cc1COc1cccnc1
InChIKey: SDTSWKWFVJARDM-MHZLTWQESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.67, ALogP 5.91, HBA 5, HBD 2, PSA 88.52, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)Cc2nccs2)cc1-c1ccccc1C)C(=O)O
InChIKey: KVCDBPGOKYXVEC-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 559.76, ALogP 6.26, HBA 6, HBD 2, PSA 82.53, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: MMCJARKTEMMIEM-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 449.58, ALogP 4.61, HBA 5, HBD 3, PSA 91.32, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cncnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: QOYQTCCJBBAVRY-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 540.69, ALogP 5.59, HBA 6, HBD 2, PSA 95.42, QED 0.24
Compound (SMILES): CCCCCc1cc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)cc1COc1cccnc1
InChIKey: VGKAHQNVPISBEI-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.7, ALogP 6.3, HBA 5, HBD 2, PSA 88.52, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(CC(C)C)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: SFVNRLLJGJSIKK-MHZLTWQESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 506.67, ALogP 5.77, HBA 5, HBD 2, PSA 88.52, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: MAAMMEYMOVOEKI-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 595.55, ALogP 7.55, HBA 5, HBD 2, PSA 88.52, QED 0.19
Compound (SMILES): Brc1ncccc1OC[C@@H]1CCN1
InChIKey: APRWFNJAFUPZCN-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 243.1, ALogP 1.58, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): CCc1cc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)cc1COc1cccnc1
InChIKey: QISPGIOISYGLLE-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.61, ALogP 5.13, HBA 5, HBD 2, PSA 88.52, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(c2cccnc2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIKey: TUSAXPOIIISQPP-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 589.74, ALogP 5.39, HBA 6, HBD 2, PSA 116.67, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(C(=O)Cc2ccccc2)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: FJJQZAIKVCEIAA-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 567.71, ALogP 5.77, HBA 5, HBD 2, PSA 99.6, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(CC2CCCCC2)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: QQALNYVYQQBUSO-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 545.75, ALogP 6.58, HBA 5, HBD 2, PSA 82.53, QED 0.27
Compound (SMILES): CN(CCCc1ccccc1)CCCc1ccccc1
InChIKey: FFVCTUJVWQOUBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 267.42, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(CC2CCCCC2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: GRKXZEYMVZRROT-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 546.73, ALogP 6.69, HBA 5, HBD 2, PSA 88.52, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(-c2cccs2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: CYSXUBHZRZNPQO-SANMLTNESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 532.69, ALogP 6.3, HBA 6, HBD 2, PSA 88.52, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(-c2ccc(C)cc2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: IPGVKZZFCUFECK-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 540.69, ALogP 6.55, HBA 5, HBD 2, PSA 88.52, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIKey: CTEQPKHTAICECH-HKBQPEDESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 538.71, ALogP 6.8, HBA 4, HBD 2, PSA 69.64, QED 0.21
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)Cc2cncs2)cc1-c1ccccc1C)C(=O)O
InChIKey: XXGZWLUSRWYRDD-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 595.74, ALogP 6.54, HBA 6, HBD 2, PSA 82.53, QED 0.18
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: PJSWDTROAQZMFW-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 575.68, ALogP 6.48, HBA 5, HBD 2, PSA 82.53, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)c2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIKey: DNJKOLJHVRNCDY-HKBQPEDESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 574.69, ALogP 7.08, HBA 4, HBD 2, PSA 69.64, QED 0.19
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)Cc2cscn2)cc1-c1ccccc1C)C(=O)O
InChIKey: CWKUHZMAENOGGX-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 559.76, ALogP 6.26, HBA 6, HBD 2, PSA 82.53, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(CCc2ccccc2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: SUAIAZWSTKYCLP-HKBQPEDESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 554.71, ALogP 6.36, HBA 5, HBD 2, PSA 88.52, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)Cc2cncs2)cc1-c1ccccc1C)C(=O)O
InChIKey: LEUUVBKXNREKNE-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 559.76, ALogP 6.26, HBA 6, HBD 2, PSA 82.53, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cnccn2)cc1-c1ccccc1C)C(=O)O
InChIKey: PNWGOHNVVKPNKS-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 540.69, ALogP 5.59, HBA 6, HBD 2, PSA 95.42, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: MMCJARKTEMMIEM-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 449.58, ALogP 4.61, HBA 5, HBD 3, PSA 91.32, QED 0.42
Compound (SMILES): CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-XIGZGLEXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-FSSWDIPSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-HBMCJLEFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): Cc1cc(-c2nnc3c4c(c(OCc5ccccn5)nn23)CCCC4)no1
InChIKey: QBYZDDIMNITMSB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]Ro-151788 binding to human alpha-5-beta-3-gamma-2 GABA-A receptor expressed in L(tk-) cells
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 362.39, ALogP 2.94, HBA 8, HBD 0, PSA 91.23, QED 0.55
Compound (SMILES): CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: IC50 = 1996 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.41, ALogP 1.32, HBA 3, HBD 2, PSA 65.2, QED 0.84
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-XLPZGREQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): CC(CN1c2ccccc2Sc2ccccc21)N(C)C
InChIKey: PWWVAXIEGOYWEE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.45, ALogP 1.56, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): Clc1cccc(Cl)c1NC1=NCCN1
InChIKey: GJSURZIOUXUGAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.1, ALogP 2.36, HBA 3, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: ZZVUWRFHKOJYTH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 11495.6 nM (pChEMBL 4.940000057220459)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: ASUTZQLVASHGKV-JDFRZJQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12
InChIKey: QSLMDECMDJKHMQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CC(=O)OCC[N+](C)(C)C
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at Gi/o protein-coupled recombinant human muscarinic M2 receptor expressed in CHO-FlpIn cells preincubated for 60 mins followed by [35S]GTPgammaS addition measured after 30 mins by liquid scintillation counting method
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIKey: YMTINGFKWWXKFG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.84, ALogP 4.68, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: Ki = 1141 nM (pChEMBL 5.940000057220459)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.41, ALogP 1.32, HBA 3, HBD 2, PSA 65.2, QED 0.84
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: IC50 = 19315 nM (pChEMBL 4.710000038146973)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-XLPZGREQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): CC(CN1c2ccccc2Sc2ccccc21)N(C)C
InChIKey: PWWVAXIEGOYWEE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.45, ALogP 1.56, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): Clc1cccc(Cl)c1NC1=NCCN1
InChIKey: GJSURZIOUXUGAL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.1, ALogP 2.36, HBA 3, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76