lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)CCCCC1
InChIKey: BXZBNVSSBNQNPK-BJKOFHAPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 539.7, ALogP 2.86, HBA 8, HBD 2, PSA 103.87, QED 0.56
Compound (SMILES): CN(C)CCCCc1ccc(C(C)(C)C)cc1
InChIKey: BVFZJGAGNXQJAM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 233.4, ALogP 3.87, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN(C)CCCCc1ccc(C2(C)COC2)cc1
InChIKey: CTIACGJEVAASBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 247.38, ALogP 2.86, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCc1c[nH]c(CC)c1Oc1ccc(C#N)cc1
InChIKey: XXYHXMUPGLKKGE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human recombinant progesterone receptor expressed in CHO-MMTV-beta-lactamase cells assessed as inhibition of progesterone-induced activity
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 240.31, ALogP 3.8, HBA 2, HBD 1, PSA 48.81, QED 0.88
Compound (SMILES): CCc1cn(CCO)c(CC)c1Oc1ccc(C#N)cc1
InChIKey: BZNHAHNOAXOEDO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human recombinant progesterone receptor expressed in CHO-MMTV-beta-lactamase cells assessed as inhibition of progesterone-induced activity
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 284.36, ALogP 3.27, HBA 4, HBD 1, PSA 58.18, QED 0.89
Compound (SMILES): CCc1cn(CCOC)c(CC)c1Oc1ccc(C#N)cc1
InChIKey: HIXYYZZHNKFDHY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human recombinant progesterone receptor expressed in CHO-MMTV-beta-lactamase cells assessed as inhibition of progesterone-induced activity
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.39, ALogP 3.92, HBA 4, HBD 0, PSA 47.18, QED 0.78
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)CCCC2=O)CC1
InChIKey: YLVVPHSFBDIKPJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 400.52, ALogP 2.41, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCC(CN2C(=O)CCCC2=O)CC1
InChIKey: GTKJMMNKVVZZMQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 402.54, ALogP 2.8, HBA 5, HBD 1, PSA 70.08, QED 0.68
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCOCC1
InChIKey: BKDPODVOOWQEGE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 277.36, ALogP 1.49, HBA 4, HBD 1, PSA 41.93, QED 0.77
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCOCC1
InChIKey: OFEYQVJHAZFCJS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 279.38, ALogP 1.88, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): C=CCc1ccccc1OCC(O)CNC1CCN(C)CC1
InChIKey: DBKJAXLCJUCMFZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 304.43, ALogP 1.84, HBA 4, HBD 2, PSA 44.73, QED 0.72
Compound (SMILES): CC(C)c1ccccc1OCC(O)CNC1CCN(C)CC1
InChIKey: YIUWNBCQCZLUCK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 306.45, ALogP 2.23, HBA 4, HBD 2, PSA 44.73, QED 0.81
Compound (SMILES): O=C1c2cccc3cc(O)cc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: CLPVTJDKXLZHON-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 549.63, ALogP 4.93, HBA 6, HBD 3, PSA 106.1, QED 0.25
Compound (SMILES): COc1cc2c3c(cccc3c1)C(=O)N(CC1CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC1)C2=O
InChIKey: SBAJMOUEQDPSIH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 563.65, ALogP 5.23, HBA 6, HBD 2, PSA 95.1, QED 0.25
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4nncs4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CKAIEVAUHBWSFT-SFFUCWETSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 450.9, ALogP 0.75, HBA 10, HBD 4, PSA 141.71, QED 0.44
Compound (SMILES): Cc1cnc(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)nn2)o1
InChIKey: ARCYHALPQHNTIU-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 447.88, ALogP 1.2, HBA 9, HBD 4, PSA 141.96, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(N4CCOCC4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YVFVVRMUAZLTFC-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.91, ALogP 0.07, HBA 9, HBD 4, PSA 128.4, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(Nc4ccccc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VHVQQYRDXYGYSZ-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 457.91, ALogP 1.98, HBA 8, HBD 5, PSA 127.96, QED 0.38
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)CNc2cc(Br)c(C)c(Br)c2)c(OC)c1
InChIKey: BTIABGWPLWNHPP-FSJBWODESA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Bacillus anthracis
UniProt: C3L5T6
Assay: Inhibition of Bacillus anthracis nicotinate-nucleotide adenosyltransferase preincubated for 5 mins before addition of substrate by malachite green reagent method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 499.2, ALogP 4.49, HBA 5, HBD 2, PSA 71.95, QED 0.44
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1c2ccccc2cc2ccccc12
InChIKey: XUEFKKBWGQRORP-JVWAILMASA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Bacillus anthracis
UniProt: C3L5T6
Assay: Inhibition of Bacillus anthracis nicotinate-nucleotide adenosyltransferase preincubated for 5 mins before addition of substrate by malachite green reagent method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 474.36, ALogP 5.62, HBA 3, HBD 2, PSA 70.56, QED 0.22
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1Br)N/N=C/c1c2ccccc2cc2ccccc12
InChIKey: XSYRTMJISFAMQY-JVWAILMASA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Bacillus anthracis
UniProt: C3L5T6
Assay: Inhibition of Bacillus anthracis nicotinate-nucleotide adenosyltransferase preincubated for 5 mins before addition of substrate by malachite green reagent method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.36, ALogP 5.62, HBA 3, HBD 2, PSA 70.56, QED 0.22
Compound (SMILES): O=C(CCC(=O)Nc1cccc(Br)c1)N/N=C/c1c2ccccc2cc2ccccc12
InChIKey: YWJLDHKXTHWXCL-JVWAILMASA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Bacillus anthracis
UniProt: C3L5T6
Assay: Inhibition of Bacillus anthracis nicotinate-nucleotide adenosyltransferase preincubated for 5 mins before addition of substrate by malachite green reagent method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 474.36, ALogP 5.62, HBA 3, HBD 2, PSA 70.56, QED 0.22
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CO1
InChIKey: VUCUGZSKBWVGSF-XIFUISQJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.62, ALogP 3.98, HBA 5, HBD 3, PSA 82.03, QED 0.6
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CS1
InChIKey: GZAFXIZAXLELIO-VMGNSXQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.69, ALogP 4.7, HBA 5, HBD 3, PSA 72.8, QED 0.56
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[S+]1[O-]
InChIKey: UDCUABBHLILTLQ-CPTSUUKUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 498.69, ALogP 3.71, HBA 5, HBD 3, PSA 95.86, QED 0.53
Compound (SMILES): CNC(=O)Oc1cccc(-c2cn3c(NC(C)=O)cccc3[n+]2C)c1.[I-]
InChIKey: GOQRQGFOZWOPFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.38, ALogP 2.11, HBA 4, HBD 2, PSA 75.72, QED 0.72
Compound (SMILES): Cc1cn2cc(C(N)=O)ccc2[n+]1C.[I-]
InChIKey: BTYVCRAISCGWFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 190.23, ALogP 0.17, HBA 2, HBD 1, PSA 51.38, QED 0.64
Compound (SMILES): C[n+]1c(-c2ccccc2)cn2cc(C(N)=O)ccc21.[I-]
InChIKey: ARDWVFRQQXOLTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 252.3, ALogP 1.53, HBA 2, HBD 1, PSA 51.38, QED 0.69
Compound (SMILES): COC(=O)Nc1ccc2n(c1)cc(-c1ccccc1)[n+]2C.[Cl-]
InChIKey: ZTZYKDOKJGJXJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.32, ALogP 2.61, HBA 3, HBD 1, PSA 46.62, QED 0.73
Compound (SMILES): COc1ccc2c(c1OC)C(=O)CC2CCC1CCN(Cc2ccccc2)CC1
InChIKey: DNBKUNFFVYUPJA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.53, ALogP 5.07, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1C2
InChIKey: MCAQWHWWQNEHOE-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 344.5, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1C2
InChIKey: ZLFLUZOZKIPTJJ-QUCCMNQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 330.47, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)[C@@H]1C2
InChIKey: JOOGXPYATKQKBK-IRLDBZIGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 358.53, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CN(CCOCCNC(=S)Nc1ccccn1)Cc1ccccc1
InChIKey: UQQDDFLWSGLUNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.48, ALogP 2.52, HBA 4, HBD 2, PSA 49.42, QED 0.54
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to captured wild-type human biotinylated Avi-tagged BCL6 BTB domain (5 to 129 amino acid residues) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): CCc1cn(CC(=O)O)c(CC)c1Oc1ccc(C#N)cc1
InChIKey: KPBZWWOYRGVKMR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human recombinant progesterone receptor expressed in CHO-MMTV-beta-lactamase cells assessed as inhibition of progesterone-induced activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.34, ALogP 3.36, HBA 4, HBD 1, PSA 75.25, QED 0.89
Compound (SMILES): CCc1cn(CC(N)=O)c(CC)c1Oc1ccc(C#N)cc1
InChIKey: WUBWIEKKXVVRMX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human recombinant progesterone receptor expressed in CHO-MMTV-beta-lactamase cells assessed as inhibition of progesterone-induced activity
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 297.36, ALogP 2.76, HBA 4, HBD 1, PSA 81.04, QED 0.89
Compound (SMILES): CCc1cn(CC(=O)NC)c(CC)c1Oc1ccc(C#N)cc1
InChIKey: KBVXJTMEAHSUOR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human recombinant progesterone receptor expressed in CHO-MMTV-beta-lactamase cells assessed as inhibition of progesterone-induced activity
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 311.38, ALogP 3.02, HBA 4, HBD 1, PSA 67.05, QED 0.89
Compound (SMILES): CCc1cn(CC(=O)N(C)C)c(CC)c1Oc1ccc(C#N)cc1
InChIKey: NRFMNUFEZGQSHZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human recombinant progesterone receptor expressed in CHO-MMTV-beta-lactamase cells assessed as inhibition of progesterone-induced activity
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.41, ALogP 3.37, HBA 4, HBD 0, PSA 58.26, QED 0.82
Compound (SMILES): CCc1cn(CS(C)(=O)=O)c(CC)c1Oc1ccc(C#N)cc1
InChIKey: YQFZEOZFSBDTGO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human recombinant progesterone receptor expressed in CHO-MMTV-beta-lactamase cells assessed as inhibition of progesterone-induced activity
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 332.43, ALogP 3.28, HBA 5, HBD 0, PSA 72.09, QED 0.81
Compound (SMILES): CCc1cn(CCN)c(CC)c1Oc1ccc(C#N)cc1
InChIKey: CKFMLAZYQOTAEZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human recombinant progesterone receptor expressed in CHO-MMTV-beta-lactamase cells assessed as inhibition of progesterone-induced activity
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 283.38, ALogP 3.24, HBA 4, HBD 1, PSA 63.97, QED 0.88
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1C1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: CFGRSSGFUGIJMC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 519.6, ALogP 4.97, HBA 5, HBD 2, PSA 85.87, QED 0.31
Compound (SMILES): OC(COc1cccc2[nH]c3ccccc3c12)CN1CCC(Cc2ccccc2)CC1
InChIKey: FNPRERNONGSACT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.55, ALogP 5.02, HBA 3, HBD 2, PSA 48.49, QED 0.45
Compound (SMILES): COc1ccc(CC2CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: GYVPBQWEZRVOPO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 444.58, ALogP 5.02, HBA 4, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): OC(COc1cccc2[nH]c3ccccc3c12)CN1CCC(Cc2cccnc2)CC1
InChIKey: XSVDIPPEZOQKGV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 415.54, ALogP 4.41, HBA 4, HBD 2, PSA 61.38, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(N4CCCC4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZRHBLFOICHHAKP-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 435.91, ALogP 0.84, HBA 8, HBD 4, PSA 119.17, QED 0.55
Compound (SMILES): CSc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1C
InChIKey: QLTXRYBQNXYXQA-SFFUCWETSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.92, ALogP 1.27, HBA 8, HBD 4, PSA 115.93, QED 0.53
Compound (SMILES): CSc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)c(C)c1C
InChIKey: JPWOQYHMCWLWDM-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.95, ALogP 1.57, HBA 8, HBD 4, PSA 115.93, QED 0.52
Compound (SMILES): Cc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)c2ccccc12
InChIKey: MKPUOIBQUBZOCW-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.89, ALogP 1.7, HBA 7, HBD 4, PSA 115.93, QED 0.5
Compound (SMILES): O=C(CCC(=O)Nc1cccc(Cl)c1)N/N=C/c1c2ccccc2cc2ccccc12
InChIKey: OJLFRDWWYAPUAJ-JVWAILMASA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Bacillus anthracis
UniProt: C3L5T6
Assay: Inhibition of Bacillus anthracis nicotinate-nucleotide adenosyltransferase preincubated for 5 mins before addition of NaMN substrate by malachite green reagent method
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.91, ALogP 5.52, HBA 3, HBD 2, PSA 70.56, QED 0.24
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1Cl)N/N=C/c1ccc(/C=N/NC(=O)CCC(=O)Nc2ccccc2Cl)cc1
InChIKey: OWCZBPBKTGGJTG-LTTYKRRRSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Bacillus anthracis
UniProt: C3L5T6
Assay: Inhibition of Bacillus anthracis nicotinate-nucleotide adenosyltransferase preincubated for 5 mins before addition of substrate by malachite green reagent method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 581.46, ALogP 4.73, HBA 6, HBD 4, PSA 141.12, QED 0.18
Compound (SMILES): Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12
InChIKey: UCTSEHMMSSIODN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 369.45, ALogP 5, HBA 5, HBD 2, PSA 68.01, QED 0.53
Compound (SMILES): Oc1nsnc1N1CCOCC1
InChIKey: DWUZILHYAJBUBR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 187.22, ALogP 0.08, HBA 6, HBD 1, PSA 58.48, QED 0.67
Compound (SMILES): O=C(Oc1nsnc1N1CCCC1)N1CCCCC1
InChIKey: AZYYMSCKADOXME-UHFFFAOYSA-N
Target: Lysosomal acid lipase/cholesteryl ester hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P38571
Assay: Inhibition of human LAL after 30 mins by fluorescence assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.37, ALogP 2.12, HBA 6, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): O=C(Oc1nsnc1N1CCCC1)N1CCOCC1
InChIKey: SNLKDCBMXIVSBM-UHFFFAOYSA-N
Target: Lysosomal acid lipase/cholesteryl ester hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P38571
Assay: Inhibition of human LAL after 30 mins by fluorescence assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 284.34, ALogP 0.97, HBA 7, HBD 0, PSA 67.79, QED 0.81
Compound (SMILES): O=C(Oc1nsnc1N1CCCCC1)N1CCCCC1
InChIKey: PNYYVHOTXOEBEV-UHFFFAOYSA-N
Target: Lysosomal acid lipase/cholesteryl ester hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P38571
Assay: Inhibition of human LAL after 30 mins by fluorescence assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 296.4, ALogP 2.51, HBA 6, HBD 0, PSA 58.56, QED 0.84
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)[C@@H]1C2
InChIKey: OEQMWEPWWKQKQL-MJGOQNOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 316.45, ALogP 3.48, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCN1CC[C@@]2(C)c3cc(OC(=O)NC(C)(C)C)ccc3C[C@@H]12
InChIKey: CSENCZKLXRJGFD-APWZRJJASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 12487 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.45, ALogP 3.48, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)[C@@H]1C2
InChIKey: XAWCVUBHVCUDBZ-AEFFLSMTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 302.42, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCN1CC[C@@]2(C)c3cc(OC(=O)NC)ccc3C[C@@H]12
InChIKey: VXTBWKBREFKYDA-ZBFHGGJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 274.36, ALogP 2.31, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3C[C@@H]12
InChIKey: TXJSVDRPBGRIFY-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 336.44, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIKey: SVTPJKZZYJPYRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 517.63, ALogP 5.91, HBA 7, HBD 1, PSA 93.9, QED 0.17
Compound (SMILES): NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZEYCLUAFGXAMIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 311.47, ALogP 4.43, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): NCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: BMSMAYYXXZZRQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 339.53, ALogP 5.21, HBA 3, HBD 2, PSA 50.94, QED 0.58
Compound (SMILES): C/C(=N\O)c1ccc(Cl)c(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1
InChIKey: VKJNTWUNVOZAFH-AUEPDCJTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 404.25, ALogP 5.41, HBA 5, HBD 2, PSA 87.72, QED 0.35
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccccc1
InChIKey: RIJFURMPKGXAOI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR expressed in human HeLa cells co-transfected with MMTV-Luc-Hyg after 48 hrs by transient-luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.4, ALogP 4.49, HBA 3, HBD 0, PSA 47.34, QED 0.71
Compound (SMILES): CCc1cn(CCCO)c(CC)c1Oc1ccc(C#N)cc1
InChIKey: WZURIUYCIOUPEI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human recombinant progesterone receptor expressed in CHO-MMTV-beta-lactamase cells assessed as inhibition of progesterone-induced activity
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 298.39, ALogP 3.66, HBA 4, HBD 1, PSA 58.18, QED 0.85
Compound (SMILES): CNC(=O)Cn1cc(C2CC2)c(Oc2ccc(C#N)cc2)c1C1CC1
InChIKey: AALHNBNOUAEYHF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.41, ALogP 3.65, HBA 4, HBD 1, PSA 67.05, QED 0.88
Compound (SMILES): CS(=O)(=O)Cn1cc(C2CC2)c(Oc2ccc(C#N)cc2)c1C1CC1
InChIKey: WWMIJCSLGKHEGX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human recombinant progesterone receptor expressed in CHO-MMTV-beta-lactamase cells assessed as inhibition of progesterone-induced activity
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 356.45, ALogP 3.91, HBA 5, HBD 0, PSA 72.09, QED 0.79
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c1[nH]c1ccc(C4CCCCO4)cc13)CNC2=O
InChIKey: PACMCHVNXJZGFE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 412.49, ALogP 4.31, HBA 4, HBD 2, PSA 71.94, QED 0.49
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(C)c13)CNC2=O
InChIKey: SOTJITWYMJJIBQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 426.52, ALogP 4.32, HBA 5, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): O=C(c1ccccc1)C1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: ZWXYSVRFDSVYEU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.53, ALogP 4.66, HBA 4, HBD 2, PSA 65.56, QED 0.42
Compound (SMILES): COc1ccc(C(=O)C2CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: NRJOGQSIFAHXIH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.56, ALogP 4.66, HBA 5, HBD 2, PSA 74.79, QED 0.38
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: JUCXTUIBEHQPPZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 446.52, ALogP 4.79, HBA 4, HBD 2, PSA 65.56, QED 0.4
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(Cl)cc12
InChIKey: DFHSVWUBRNAPQU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 275.76, ALogP 3.9, HBA 4, HBD 1, PSA 51.8, QED 0.73
Compound (SMILES): CNc1nccc(-c2sc3ccc(Cl)cc3c2C)n1
InChIKey: MRCIKHKLONOPCA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.79, ALogP 4.36, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): N=C(N)NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIKey: AKHFOAQLUXPFBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 343.45, ALogP 2.42, HBA 3, HBD 3, PSA 96.04, QED 0.59
Compound (SMILES): CC(=N)NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIKey: PXCOASFULUFKCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 342.46, ALogP 3.53, HBA 3, HBD 2, PSA 70.02, QED 0.66
Compound (SMILES): CNCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIKey: YUUJDPSKULOBRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 315.44, ALogP 3.16, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CN(C)CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIKey: BNWCQYXIEXHUHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 329.47, ALogP 3.5, HBA 3, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2c(c1)CCCC2CNc1ncccn1
InChIKey: CMDKVJLGJQXJNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.49, ALogP 3.84, HBA 5, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): NC(=O)NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIKey: GAHMIXAUEZAMRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 344.44, ALogP 2.61, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): C[C@H]1CCc2c([nH]c3ccccc23)[C@@]2(N1)C(=O)Nc1ccc(Br)cc12
InChIKey: UUKQKTKLSBUXEX-PRWKNARSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.29, ALogP 4.05, HBA 2, HBD 3, PSA 56.92, QED 0.54
Compound (SMILES): C[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: QGMFKGFHTXZZHX-APBUJDDRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.81, ALogP 3.55, HBA 2, HBD 3, PSA 56.92, QED 0.59
Compound (SMILES): O=C(Oc1nsnc1N1CCCCC1)N1CCOCC1
InChIKey: XAWUWPUYJUOUOF-UHFFFAOYSA-N
Target: Lysosomal acid lipase/cholesteryl ester hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P38571
Assay: Inhibition of human LAL after 30 mins by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 298.37, ALogP 1.36, HBA 7, HBD 0, PSA 67.79, QED 0.82
Compound (SMILES): O=C(Oc1nsnc1N1CCOCC1)N1CCCCC1
InChIKey: GKOPFXFKPASEFI-UHFFFAOYSA-N
Target: Lysosomal acid lipase/cholesteryl ester hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P38571
Assay: Inhibition of human LAL after 30 mins by fluorescence assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 298.37, ALogP 1.36, HBA 7, HBD 0, PSA 67.79, QED 0.82
Compound (SMILES): O=C(Oc1nsnc1N1CCOCC1)N1CCOCC1
InChIKey: LLDQLRHLAFGGIZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 300.34, ALogP 0.21, HBA 8, HBD 0, PSA 77.02, QED 0.77
Compound (SMILES): O=C(Oc1nsnc1N1CCCCCC1)N1CCCCC1
InChIKey: CPJBLWHNLPCXEJ-UHFFFAOYSA-N
Target: Lysosomal acid lipase/cholesteryl ester hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P38571
Assay: Inhibition of human LAL after 30 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 310.42, ALogP 2.9, HBA 6, HBD 0, PSA 58.56, QED 0.84
Compound (SMILES): O=C(Oc1nsnc1N1CCCCCC1)N1CCOCC1
InChIKey: KHGPRWSBSDNGBL-UHFFFAOYSA-N
Target: Lysosomal acid lipase/cholesteryl ester hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P38571
Assay: Inhibition of human LAL after 30 mins by fluorescence assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 312.4, ALogP 1.75, HBA 7, HBD 0, PSA 67.79, QED 0.83
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCN2c1ccccc1
InChIKey: WWEBTCRGCHRYFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 424.59, ALogP 6.26, HBA 3, HBD 0, PSA 23.55, QED 0.42
Compound (SMILES): CCN1CC[C@@]2(C)c3cc(OC(=O)NC(C)c4ccccc4)ccc3C[C@@H]12
InChIKey: VONJUQXHNPNBDU-OSZJVERNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 364.49, ALogP 4.44, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN1CC[C@@]2(C)c3cc(OC(=O)NCc4ccccc4)ccc3C[C@@H]12
InChIKey: PVMNTYXKDFRXKP-IRLDBZIGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 350.46, ALogP 3.88, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCC)[C@@H]1C2
InChIKey: QSCQOXMIFSONAX-GGAORHGYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 372.55, ALogP 5.04, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCC)[C@@H]1C2
InChIKey: JMKIHVULQFDEGK-IRLDBZIGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 358.53, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)[C@@H]1C2
InChIKey: AVAFJTWXTNBJNG-VPUSJEBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.6, ALogP 5.83, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: ZRCBPVTWLWOJLM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.58, ALogP 5.36, HBA 6, HBD 1, PSA 81.01, QED 0.27
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)ccoc3c2)c1
InChIKey: QGZSYSHLTHNVQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.52, ALogP 4.58, HBA 6, HBD 1, PSA 81.01, QED 0.44
Compound (SMILES): NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZKQCXLRXJGGZDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 353.55, ALogP 5.61, HBA 3, HBD 2, PSA 50.94, QED 0.52
Compound (SMILES): NCCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: AUWJPKWQQCCYFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 381.61, ALogP 6.39, HBA 3, HBD 2, PSA 50.94, QED 0.4
Compound (SMILES): CN(C)CCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IQWZFJFZIOQWMO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 339.53, ALogP 5.04, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): CN(C)CCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YBHMQTHNPQNNEB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 353.55, ALogP 5.43, HBA 3, HBD 1, PSA 28.16, QED 0.58
Compound (SMILES): CN(C)CCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LNABAEDQNVYLMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 367.58, ALogP 5.82, HBA 3, HBD 1, PSA 28.16, QED 0.51
Compound (SMILES): c1ccc2c(NCCCCCCNc3c4c(nc5ncccc35)CCCCC4)c3c(nc2c1)CCCCC3
InChIKey: CUNSKXFDFJIUPQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 507.73, ALogP 7.8, HBA 5, HBD 2, PSA 62.73, QED 0.18
Compound (SMILES): CCCc1cc(N2CCC=N2)ccc1C(=O)O/N=C(\N)c1ccc(C(F)(F)F)cc1
InChIKey: ZCSFAVIUEZASJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 418.42, ALogP 4.33, HBA 5, HBD 1, PSA 80.28, QED 0.33
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CCN2)c1
InChIKey: YPQIEGDXNBKVGF-QAXCHELISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 725.69, ALogP 5.21, HBA 6, HBD 3, PSA 119.05, QED 0.22
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(OC)c(OC)c3)CCN2)c1
InChIKey: ICKZAOQSKQYZHX-HHMOXRITSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 716.85, ALogP 3.92, HBA 8, HBD 3, PSA 137.51, QED 0.22
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cnc(C)n3C)CCN2)c1
InChIKey: ZUUASFYEYPNRDP-FLBADVGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 674.82, ALogP 2.94, HBA 8, HBD 3, PSA 136.87, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2)c1
InChIKey: RJPKZFOLDCVSNL-LXQNXJGFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 660.79, ALogP 2.63, HBA 8, HBD 3, PSA 136.87, QED 0.26
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccs3)CCN2)c1
InChIKey: HPXTWKXHCWYIII-LXQNXJGFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 662.83, ALogP 3.96, HBA 7, HBD 3, PSA 119.05, QED 0.26
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccncc3)CCN2)c1
InChIKey: MCXKQZCXENNNEH-YPKYBTACSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 657.78, ALogP 3.3, HBA 7, HBD 3, PSA 131.94, QED 0.26
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cnoc3C)CCN2)c1
InChIKey: JFYSYINVGNDMGK-LXQNXJGFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 661.77, ALogP 3.2, HBA 8, HBD 3, PSA 145.08, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(C)(=O)=O)CCN2)c1
InChIKey: NJMFDNQZIQZAMU-VJGNERBWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 594.73, ALogP 2.47, HBA 6, HBD 3, PSA 119.05, QED 0.35
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)CCC)CCN2)c1
InChIKey: KOUPBDFEJJZQLP-NHKHRBQYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 622.78, ALogP 3.25, HBA 6, HBD 3, PSA 119.05, QED 0.3
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)c1
InChIKey: CQQMWBPWYUPVOC-PPESYSCFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 684.81, ALogP 3.2, HBA 7, HBD 3, PSA 128.28, QED 0.28
Compound (SMILES): COC[C@H]1CCCN1C(=O)CCCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CCN1
InChIKey: JLFKQAZHVFIYJZ-BJJDYEEQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 636.76, ALogP 2.13, HBA 7, HBD 3, PSA 128.28, QED 0.31
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCN[C@@H]([C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)cc(N4CCCCS4(=O)=O)c3)C2)c1
InChIKey: AARMPADYPUTMDB-IQVBETABSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 809.96, ALogP 4.06, HBA 8, HBD 4, PSA 165.22, QED 0.17
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)cc(N2CCCCS2(=O)=O)c1
InChIKey: SLBSYXUQXCWSGG-QAXCHELISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 705.85, ALogP 3, HBA 8, HBD 4, PSA 148.15, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)cc(N(C)S(C)(=O)=O)c1
InChIKey: MVOYKPUYNWGAIT-JBOQNHBVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 679.81, ALogP 2.47, HBA 8, HBD 4, PSA 148.15, QED 0.23