lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H](c1ccccc1F)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: AFPQNJFINOFINI-BTOOTBGFSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 496.59, ALogP 5.62, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1)c1ccccc1Cl
InChIKey: KFENBNGSHOHELN-BSYJTBJZSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 515.06, ALogP 6.38, HBA 4, HBD 2, PSA 70.25, QED 0.31
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: PMDUMOUXISSZED-BSYJTBJZSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 479.58, ALogP 4.87, HBA 5, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: PMDUMOUXISSZED-BTOOTBGFSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.58, ALogP 4.87, HBA 5, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: JQONSQMAQRQLRF-KBSXYSMTSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 507.64, ALogP 5.65, HBA 5, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: JQONSQMAQRQLRF-NZAOONQGSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 507.64, ALogP 5.65, HBA 5, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCCC4COC5)cc3)c2c1
InChIKey: RSRVBDNEVACROR-TVTFQUIASA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 521.67, ALogP 6.04, HBA 5, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccc1Cl
InChIKey: OVVFKSFUGSXQRF-BOSRLCDASA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 529.08, ALogP 6.5, HBA 4, HBD 3, PSA 81.25, QED 0.27
Compound (SMILES): O=C(N[C@H](c1ccccc1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: IJLJKUAGUGROTM-IALVYGIMSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 492.62, ALogP 5.6, HBA 4, HBD 3, PSA 81.25, QED 0.33
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: DUKJABPGWUISRC-BOSRLCDASA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 94.14, QED 0.35
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: DUKJABPGWUISRC-SBZVUBOMSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 94.14, QED 0.35
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: VTWYCQYMWJLMTC-WBXFWKJNSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 521.67, ALogP 5.78, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: VTWYCQYMWJLMTC-AKOVUPKNSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 521.67, ALogP 5.78, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): O=C(N[C@H](c1ncccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: UVHDAKLRGJSVKQ-MOMDTQCHSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 522.65, ALogP 5.17, HBA 6, HBD 3, PSA 107.03, QED 0.32
Compound (SMILES): O=C(N[C@@H](c1ncccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: UVHDAKLRGJSVKQ-NDIVSWGXSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 522.65, ALogP 5.17, HBA 6, HBD 3, PSA 107.03, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIKey: XRBFZYFJBUZBIE-MOMDTQCHSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 509.65, ALogP 5.63, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIKey: XRBFZYFJBUZBIE-NDIVSWGXSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 509.65, ALogP 5.63, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): O=C(N[C@H](CC1CC1)c1ccccn1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: GJGMLBSXNZXSBX-NDIVSWGXSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 507.64, ALogP 5.39, HBA 5, HBD 3, PSA 94.14, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CCC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIKey: GBAHUNGQGRGJAX-QRQMUESOSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 523.68, ALogP 6.02, HBA 5, HBD 3, PSA 94.14, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5COC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIKey: CHAZIKNZOXHZJA-CWHUZLPRSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 525.65, ALogP 4.87, HBA 6, HBD 3, PSA 103.37, QED 0.32
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5COC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: TWPZRFZCHZSVKG-XQOXSZQVSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 537.66, ALogP 5.01, HBA 6, HBD 3, PSA 103.37, QED 0.32
Compound (SMILES): CC(C)CNc1nc(-c2cccc3ncccc23)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: MDYKTGNHXNTATG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.58, ALogP 5.57, HBA 6, HBD 2, PSA 84.21, QED 0.32
Compound (SMILES): CC(C)N1CC[C@@H](N2CCn3c(c(C4CCCCC4)c4sc(C(=O)O)cc43)-c3ccccc3C2)C1
InChIKey: JYUHMSQBLWDSTO-JOCHJYFZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 491.7, ALogP 6.41, HBA 5, HBD 1, PSA 48.71, QED 0.46
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1ccncc1
InChIKey: LXADAVBNVFYEBW-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R1P5
Assay: Inhibition of mouse KCNK13 transfected in HEK293 cells by QPatch assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 292.3, ALogP 2.11, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: RZZZQERCJNXUSH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.39, ALogP 2.92, HBA 7, HBD 2, PSA 111.86, QED 0.58
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@H]2CS1
InChIKey: ITDPHYUDGLCWQU-VAHXTSCQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 351.38, ALogP 2.99, HBA 6, HBD 1, PSA 73.64, QED 0.9
Compound (SMILES): Cc1coc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: UAFMDFJKXYVYRS-IXBGWNDUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP 3.3, HBA 6, HBD 1, PSA 73.64, QED 0.88
Compound (SMILES): Cc1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: APXCHRRPLFZFMP-IXBGWNDUSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP 3.3, HBA 6, HBD 1, PSA 73.64, QED 0.88
Compound (SMILES): Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
InChIKey: JYDYMWJEZLKIBS-CXMBCZLWSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.42, ALogP 2.73, HBA 6, HBD 1, PSA 65.43, QED 0.89
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cn[nH]c3)C[C@H]2CS1
InChIKey: KLYAOLDBWRAAEM-JJMVLAAESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 350.39, ALogP 2.72, HBA 5, HBD 2, PSA 76.29, QED 0.87
Compound (SMILES): COC[C@H]1C[C@H]2[C@@H](C)SC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: VWZBYKQRKVQAQK-QBTOZTBISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE-1 Cell-Free Assay: A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY{circumflex over (0)}EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318). BACE1 is at a final concentration of 0.1 nM with a final concentration of peptide substrate of 150 nM in a reaction volume of 30 uL assay buffer (100 mM sodium acetate, pH 4.5 (brought to pH with acetic acid), and 0.001% Tween-20). Plates are covered and incubated for 3 hours at 37° C.
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 342.41, ALogP 2.66, HBA 5, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): Cc1coc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: OAFBAMRSEZLVDJ-CKMNQQOVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.43, ALogP 3.68, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): Cc1cc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: HVEVDFRWOQHAPJ-CKMNQQOVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.43, ALogP 3.68, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): C[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cnn(C)c3)C[C@@H]12
InChIKey: AWKVMOUMPQXDPO-NPQNXCPHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 378.45, ALogP 3.12, HBA 6, HBD 1, PSA 65.43, QED 0.87
Compound (SMILES): Cc1coc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: LKLYLZSFUBTUBW-KDQZPGIASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 397.42, ALogP 3.63, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): Cc1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: JIAYOIBUKDISBO-IYPIGGPWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.42, ALogP 3.63, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): Cn1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
InChIKey: ZIBHVERILBHVJF-AAJLLMFJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.44, ALogP 3.07, HBA 6, HBD 1, PSA 65.43, QED 0.87
Compound (SMILES): CC(CC(=O)N(C)O)CP(=O)(O)O
InChIKey: ACPXIHKQSXLCRP-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli
UniProt: W8T2T2
Assay: Inhibition of recombinant Escherichia coli Dxr expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate assessed as NADPH oxidation preincubated for 5 mins with NADPH followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 211.15, ALogP 0.04, HBA 3, HBD 3, PSA 98.07, QED 0.35
Compound (SMILES): CN(O)C(=O)CC(CCCc1ccccc1)CP(=O)([O-])O.[Na+]
InChIKey: SKLVVZOBVXUPRZ-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli
UniProt: W8T2T2
Assay: Inhibition of recombinant Escherichia coli Dxr expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate assessed as NADPH oxidation preincubated for 5 mins with NADPH followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 315.31, ALogP 2.04, HBA 3, HBD 3, PSA 98.07, QED 0.39
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccc3)oc12
InChIKey: RWKCNXGHHHVDGY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 362.38, ALogP 4.64, HBA 5, HBD 0, PSA 57.9, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccc3F)oc12
InChIKey: VOOIQLGTGQEVNL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 380.37, ALogP 4.78, HBA 5, HBD 0, PSA 57.9, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(F)c3)oc12
InChIKey: LQGDNWFXAHWZQN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 380.37, ALogP 4.78, HBA 5, HBD 0, PSA 57.9, QED 0.48
Compound (SMILES): CO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: ZENVSCKOBKOTSJ-RTFSNDOKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in microsomal fraction of HEK293 cells assessed as formation of [3H]-cortisol from [3H]-cortisone by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 194.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 378.55, ALogP 3.58, HBA 4, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): CO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](OC(C)=O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: CTERVLHXMOVKJM-YLXWABNASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in microsomal fraction of HEK293 cells assessed as formation of [3H]-cortisol from [3H]-cortisone by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.59, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)C(=O)C[C@@H](O)[C@@H]12
InChIKey: LUZLPULOHLRSON-AXEWUURISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in microsomal fraction of HEK293 cells assessed as formation of [3H]-cortisol from [3H]-cortisone by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 406.56, ALogP 3.5, HBA 5, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCC2
InChIKey: GVLJHJVOVQMKLI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 215.25, ALogP 2.21, HBA 2, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): CC(C)Sc1nnc2c3ccccc3n(CC(=O)O)c2n1
InChIKey: KSZPGPSZOXPZTA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 302.36, ALogP 2.56, HBA 6, HBD 1, PSA 80.9, QED 0.75
Compound (SMILES): O=C(O)Cn1c2ccccc2c2nnc(Sc3ccccc3F)nc21
InChIKey: NIYAZDNHBFAEIA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 354.37, ALogP 3.35, HBA 6, HBD 1, PSA 80.9, QED 0.61
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nnc3c4ccccc4n(CC(=O)O)c3n2)c(C)c1
InChIKey: WALRYUOHQYMQNZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 435.51, ALogP 3.72, HBA 7, HBD 2, PSA 110, QED 0.44
Compound (SMILES): CCCNC(=O)CSc1nnc2c3cc(C)ccc3n(CC(=O)O)c2n1
InChIKey: WTAKWVADHPJMJG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 373.44, ALogP 1.99, HBA 7, HBD 2, PSA 110, QED 0.61
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(F)cc3)oc12
InChIKey: DBTQQYLAROUPHO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 380.37, ALogP 4.78, HBA 5, HBD 0, PSA 57.9, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccc3Cl)oc12
InChIKey: PMJMPNKCZAXICI-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 396.83, ALogP 5.29, HBA 5, HBD 0, PSA 57.9, QED 0.44
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(Cl)c3)oc12
InChIKey: XNUGGJDCCIQSKY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 396.83, ALogP 5.29, HBA 5, HBD 0, PSA 57.9, QED 0.44
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(Cl)cc3)oc12
InChIKey: XABLPODUNDALCF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 396.83, ALogP 5.29, HBA 5, HBD 0, PSA 57.9, QED 0.44
Compound (SMILES): COc1ccccc1-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
InChIKey: YSYCPHWLOREMEA-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.41, ALogP 4.65, HBA 6, HBD 0, PSA 67.13, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OC)c4c(OC)ccc(OC)c4c3o2)cc1
InChIKey: KUFABZUNUBSUDC-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 392.41, ALogP 4.65, HBA 6, HBD 0, PSA 67.13, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OC)c4c(OC)ccc(OC)c4c3o2)cc1OC
InChIKey: XTSZVIGKMHUMIC-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 422.43, ALogP 4.66, HBA 7, HBD 0, PSA 76.36, QED 0.42
Compound (SMILES): COc1cc(-c2cc(=O)c3cc(OC)c4c(OC)ccc(OC)c4c3o2)cc(OC)c1OC
InChIKey: BMZCCFRPPMUBRY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 452.46, ALogP 4.66, HBA 8, HBD 0, PSA 85.59, QED 0.37
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(OCc4ccccc4)cc3)oc12
InChIKey: IMQYKQIOGUZSFO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 468.51, ALogP 6.22, HBA 6, HBD 0, PSA 67.13, QED 0.26
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)oc12
InChIKey: YBTBEMHDHHHNOI-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 535.1 nM (pChEMBL 6.269999980926514)
Descriptors: MW 574.63, ALogP 7.8, HBA 7, HBD 0, PSA 76.36, QED 0.15
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: BVZTXZGUHKPRHH-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 113.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 378.38, ALogP 4.34, HBA 6, HBD 1, PSA 78.13, QED 0.53
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccc3O)oc12
InChIKey: GYUVFRWZBPGSOR-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.38, ALogP 4.34, HBA 6, HBD 1, PSA 78.13, QED 0.53
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3ccccc3)oc12
InChIKey: HXJOOLUGRMJHGB-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 378.38, ALogP 4.34, HBA 6, HBD 1, PSA 78.13, QED 0.53
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3ccccc3F)oc12
InChIKey: WEQFKBQMQGWWGD-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 396.37, ALogP 4.48, HBA 6, HBD 1, PSA 78.13, QED 0.51
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3cccc(F)c3)oc12
InChIKey: SSIDQDVBCZTSQS-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 396.37, ALogP 4.48, HBA 6, HBD 1, PSA 78.13, QED 0.51
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3ccc(F)cc3)oc12
InChIKey: TULVIJZXPNFPDU-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 396.37, ALogP 4.48, HBA 6, HBD 1, PSA 78.13, QED 0.51
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3ccccc3Cl)oc12
InChIKey: FXBXEEWGGDGUOZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.83, ALogP 5, HBA 6, HBD 1, PSA 78.13, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3cccc(Cl)c3)oc12
InChIKey: RIUIWQAAZHXLDR-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 412.83, ALogP 5, HBA 6, HBD 1, PSA 78.13, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3ccc(Cl)cc3)oc12
InChIKey: AXFINLVJAUOKRP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.83, ALogP 5, HBA 6, HBD 1, PSA 78.13, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOC(=O)CN)c(-c3cccc(F)c3)oc12.Cl
InChIKey: GIKGPVHTMMMBLO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 497.48, ALogP 3.66, HBA 9, HBD 1, PSA 119.45, QED 0.21
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOC(=O)[C@H](C)N)c(-c3cccc(F)c3)oc12.Cl
InChIKey: KXSRHQSMQOIIRG-UQKRIMTDSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 511.5, ALogP 4.05, HBA 9, HBD 1, PSA 119.45, QED 0.2
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOC(=O)[C@@H](N)C(C)C)c(-c3cccc(F)c3)oc12.Cl
InChIKey: AQKCORWZEWZNBQ-JIDHJSLPSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 539.56, ALogP 4.68, HBA 9, HBD 1, PSA 119.45, QED 0.17
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOCCOC(=O)CN)c(-c3cccc(F)c3)oc12.Cl
InChIKey: JLVSJLHJNBCTTB-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 70.24 nM (pChEMBL 7.150000095367432)
Descriptors: MW 541.53, ALogP 3.68, HBA 10, HBD 1, PSA 128.68, QED 0.16
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOCCOCCOC(=O)CN)c(-c3cccc(F)c3)oc12.Cl
InChIKey: VMOINCFERATRBF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 36.16 nM (pChEMBL 7.440000057220459)
Descriptors: MW 585.58, ALogP 3.69, HBA 11, HBD 1, PSA 137.91, QED 0.12
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOCCOCCOCCOC(=O)CN)c(-c3cccc(F)c3)oc12.Cl
InChIKey: SNDXIRASOZVVFN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 20.16 nM (pChEMBL 7.699999809265137)
Descriptors: MW 629.63, ALogP 3.71, HBA 12, HBD 1, PSA 147.14, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: CDIVFGPLVNRLER-YDFDUYJKSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1360.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cn([C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)nn1
InChIKey: IPPHIXDEFHDNNJ-AIZAZPTRSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1384.52
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4C=CC(=O)[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: UUHVPIJALZYQLA-LNRMMRAHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in microsomal fraction of HEK293 cells assessed as formation of [3H]-cortisol from [3H]-cortisone by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 346.51, ALogP 3.73, HBA 3, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)C(=O)C=C[C@@H]12
InChIKey: PVKPXFJHPNYMGT-NRAQGITCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in microsomal fraction of HEK293 cells assessed as formation of [3H]-cortisol from [3H]-cortisone by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 388.55, ALogP 4.3, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CCc1cc(-c2noc(-c3ccnc(CCC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: PFJWQQDDQKRIRR-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr by 35SGTP-gammaS binding assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 482.58, ALogP 3.11, HBA 8, HBD 3, PSA 130.6, QED 0.36
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GGYWLZFXFKFWKL-XOJVSUSESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1074.26
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SQUAUCLQDKENKJ-HVRNLMOBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 860.76, ALogP 1.99, HBA 6, HBD 10, PSA 252.97, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: NXFNNHLGYYKVIN-DYLMPHRMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 897.82, ALogP 3.18, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: REKSTTUGBVDPCU-SSNHPIBPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 877.81, ALogP 2.72, HBA 7, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: ODRDYFFVSXKBHT-YGXYGYJOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 833.73, ALogP 1.73, HBA 6, HBD 8, PSA 228.39, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YUXLKQIRJKNUJL-IHZBLBIESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 821.72, ALogP 1.51, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: CFEVUEANPOINQN-KFIZHRIMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: CFEVUEANPOINQN-NZKHRDNMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: ZKUNRAAFTSBVNR-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) by HSQC NMR-based titration method
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 367.62, ALogP 5.2, HBA 3, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: RABRBKKFNGMOGY-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) by HSQC NMR-based titration method
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 367.62, ALogP 5.2, HBA 3, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cn([C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)nn1)C(=O)O
InChIKey: CAISYDPFFGMQNA-AUUUUFBLSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1R expressed in CHO cells assessed as effect on forskolin-induced cAMP accumulation after 15 mins by luminescence based assay
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1766.13
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2ccccc2)cc1
InChIKey: OEWJVYHSFOFDFG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.48, ALogP 4.95, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CN1CCN(CCCCC(=O)Nc2ccc(-c3ccccc3)cc2)CC1
InChIKey: WJPYNHYUEXNFHO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 88100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.49, ALogP 3.71, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCC(=O)Nc1ccc(-c2cccnc2)cc1
InChIKey: QSVQIHHLLRVDJT-SFTDATJTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 3.25, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCC(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: HSTSNSMFLYSBNP-VXKWHMMOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 3.85, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): O=C(CCCCN1CC2(COC2)C1)Nc1ccc(-c2cccnc2)cc1
InChIKey: NYOGZFMQQAQVDF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): O=C(CCCCN1CC2(COC2)C1)Nc1ccc(-c2ccccc2)cc1
InChIKey: CISCGIHKGUZFJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): O=C(NCCCCN1CCCCC1)c1ccc(-c2cccnc2)cc1
InChIKey: GTWAGKHZGAJVDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3.74, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(NCCCCN1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: GOEROORNWIUKPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.48, ALogP 4.35, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CN1CCN(CCCCNC(=O)c2ccc(-c3cccnc3)cc2)CC1
InChIKey: CUQBPGWJGDIHIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.51, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): CN1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: CGCTYDZLMSSYHK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCNC(=O)c1ccc(-c2cccnc2)cc1
InChIKey: XOCRGXOIVXCGAP-SFTDATJTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 2.65, HBA 4, HBD 1, PSA 48.47, QED 0.77