lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)ccc1C[C@@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: KEUIDCYDWUYLMB-NJRQHTIISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity in comparison with [3H][p-Cl-Phe4]-DPDPE (delta opioid receptor selective ligand)
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 659.83, ALogP 1.42, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COc1cc(C[C@H](N)C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC2(C)C)ccc1O
InChIKey: LKDXELPLORFJQR-WNLYKICVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity in comparison with [3H]- DPDPE (delta opioid receptor selective ligand)
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 675.83, ALogP 1.12, HBA 10, HBD 7, PSA 209.18, QED 0.2
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.65, ALogP 7.62, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: OJUQGPYQUAXREA-WJNSRDFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity in comparison with [3H][p-Cl-Phe4]-DPDPE (opioid receptor delta selective ligand)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 690.8, ALogP 1.02, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3C=C(O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: IWDKQFKJJQRUSL-XKZJSZITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity in comparison with [3H][p-Cl-Phe4]-DPDPE (opioid receptor delta selective ligand)
Measurement: IC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 673.86, ALogP 1.96, HBA 9, HBD 7, PSA 199.95, QED 0.23
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(N)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: DRVAKLOZNKQVGM-TZYAJKAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its inhibitory potency against Opioid receptor delta 1 of Mouse vas deferens
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 660.82, ALogP 0.69, HBA 10, HBD 8, PSA 225.97, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)c1ccccc1
InChIKey: VMTCEUXGAGRBNX-OZXSUGGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist potency using GTP-gamma [35S]- binding assay for mu-opioid receptor
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.57, ALogP 3.26, HBA 4, HBD 3, PSA 95.66, QED 0.53
Compound (SMILES): CC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: CVBFXYSQQQVPOA-UGKGYDQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency using GTP-gamma [35S]- binding assay for delta-opioid receptor
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 395.5, ALogP 1.97, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: ORZXYSPOAVJYRU-HOTGVXAUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 330.38, ALogP 1.98, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNCc1ccccc1
InChIKey: ZXCCLWMAQYTFDD-IGKIAQTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency using GTP-gamma [35S]- binding assay for delta-opioid receptor
Measurement: EC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 443.59, ALogP 3.62, HBA 4, HBD 3, PSA 78.59, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: OPZKBPQVWDSATI-KHPPLWFESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.63, ALogP 7.05, HBA 3, HBD 2, PSA 58.56, QED 0.2
Compound (SMILES): CCNC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: AKFDHTVXZQKREB-UGKGYDQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency using GTP-gamma [35S]- binding assay for delta-opioid receptor
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 424.55, ALogP 2.15, HBA 4, HBD 4, PSA 107.69, QED 0.57
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Cl
InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNCC(C)(C)C
InChIKey: LSZXSXIVNDQCSM-URXFXBBRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency using GTP-gamma [35S]- binding assay for delta-opioid receptor
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 423.6, ALogP 3.47, HBA 4, HBD 3, PSA 78.59, QED 0.66
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(I)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: GJRSLVSQJOSXJL-TZYAJKAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity in comparison with [3H]- DPDPE (delta opioid receptor selective ligand)
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 771.7, ALogP 1.72, HBA 9, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C)CC2)cc1
InChIKey: NLPICQLAIKGJBE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 370.47, ALogP 1.61, HBA 6, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CC(C)(CO)NCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: KJTNEZSZMBPREH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 443.58, ALogP 5.44, HBA 6, HBD 4, PSA 85.86, QED 0.27
Compound (SMILES): COc1ccc(CN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KLYIBVBIKFMTRO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 434.51, ALogP 2.02, HBA 7, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-n3cnc4cccnc43)cc12
InChIKey: SZSNAHWJFCIUBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60484
Assay: Compound was tested for the inhibition of forskolin-stimulated adenylate cyclase at 5-hydroxytryptamine 1D receptor in guinea pig substantia nigra
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 305.39, ALogP 3.01, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-QYZOEREBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HT reuptake site
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): c1ccc(CCCN(c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)n2ccnc2)cc1
InChIKey: VTLQAHPWBDJOFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.59, ALogP 6.02, HBA 7, HBD 2, PSA 74.66, QED 0.29
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-FHWLQOOXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HT reuptake site
Measurement: Ki = 13.59 nM (pChEMBL 7.869999885559082)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): CC(/C=C/C1=C(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: VYBMNAKWMZVNRX-WDWAOICLSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR beta
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 364.53, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/[C@@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-KNPWSOMWSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR alpha
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): c1csc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)c1
InChIKey: YXIIIHIHDBMOTL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 348.46, ALogP 5.64, HBA 5, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-QRVBRYPASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HT reuptake site
Measurement: Ki = 14.71 nM (pChEMBL 7.829999923706055)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-OTWHNJEPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): CC(/C=C/C1=C(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: GMUNIMQISYVYQW-PKAMWHFSSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR alpha
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.56, ALogP 6.87, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-HOMFKRFTSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR beta
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc4ccccc4c3)CC2)cc1
InChIKey: GNNAXEPAOIUDTH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.55, ALogP 3.16, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: NPFGSGCFKYSLPI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 473.38, ALogP 3.32, HBA 6, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
InChIKey: YVUUZAPYLPWFHE-HXFGRODQSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99MA2
Assay: Activity against membrane bound rat aminopeptidase P
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 459.55, ALogP -1.11, HBA 6, HBD 4, PSA 159.06, QED 0.39
Compound (SMILES): C=C1C[C@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)[C@@H](/C=C/C(C)=C/C(=O)O)C1
InChIKey: QBAULHNXDNFOSH-UATHDLFFSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR beta
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): Fc1ccccc1C1=Cc2ccccc2C2=NCCN12
InChIKey: CRASKXTVWBAFRS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to human platelet activating factor receptor
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 264.3, ALogP 3.4, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: YMQWZRPLMNNHEU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 483.38, ALogP 2.77, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2)c1Br
InChIKey: WAIXPTZIWAKDPT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.16, ALogP 2.55, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccccc2)c1Br
InChIKey: JNBSJLZGQLLABB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.26, ALogP 4.21, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: SRPXVKQVZQEPFT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 446.57, ALogP 3.18, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): Cc1cc(O)ccc1C[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: KEUIDCYDWUYLMB-TWVZQSRDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity in comparison with [3H]- DPDPE (opioid receptor delta selective ligand)
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 659.83, ALogP 1.42, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC(CO)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GBDKABQMLPYTIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.81, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): CC(CCO)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UVFIJTYAZWJSFV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.84, ALogP 4.15, HBA 3, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): O=C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MABHMOXKRMWJGK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 384.83, ALogP 4.43, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CC2CCC(C2)C1
InChIKey: DDVQYGCPVJHCFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.89, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): COC(=O)C1CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O
InChIKey: DRCHMALUAJMADT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 442.87, ALogP 3.83, HBA 5, HBD 0, PSA 77.51, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCC(O)CC1
InChIKey: RCTIQFHQOVGEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2ccccc2)CCCCC1
InChIKey: XMYNJSLMUBGZIQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 334.87, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): CC(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BOSMQQXXGJUYGO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.8, ALogP 4.22, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): C[C@H](CO)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VWGCYFFHTNPOHC-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 361.8, ALogP 3.19, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2ccccc2F)CCCCC1
InChIKey: MLQCGTIQCWRFKG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.86, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CC(C)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RLLAQGUARIWLLV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.81, ALogP 4.79, HBA 2, HBD 0, PSA 34.14, QED 0.8
Compound (SMILES): COC(=O)C(C)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GWGSCYNYGGFEOW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.82, ALogP 3.94, HBA 4, HBD 0, PSA 60.44, QED 0.73
Compound (SMILES): O=S(=O)(Nc1cc(F)ccc1F)c1ccc(Cl)cc1
InChIKey: XNVSMXIZNGAENB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.72, ALogP 3.42, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(c1ccccc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: YLBPZOXTAOZQED-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.4, ALogP 4.6, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CKQUOJNKFKRJJT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 317.74, ALogP 3.44, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=S(=O)(Cc1cc(F)ccc1F)c1ccc(Cl)cc1
InChIKey: HHEQSSURHUQFCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 4408 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.73, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.87
Compound (SMILES): CC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VOSYQGFFLMGHTG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 316.76, ALogP 4.15, HBA 2, HBD 0, PSA 34.14, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cccc(F)c2)CCCCC1
InChIKey: DXBXXRSYTKEJHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.86, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CC2CCC(C2)C1
InChIKey: DDVQYGCPVJHCFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 396.89, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCC(O)CC1
InChIKey: RCTIQFHQOVGEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CC(CO)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GBDKABQMLPYTIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.81, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): CC(CCO)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UVFIJTYAZWJSFV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.84, ALogP 4.15, HBA 3, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): O=C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MABHMOXKRMWJGK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 384.83, ALogP 4.43, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CC2CCC(C2)C1
InChIKey: DDVQYGCPVJHCFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.89, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): COC(=O)C1CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O
InChIKey: DRCHMALUAJMADT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 442.87, ALogP 3.83, HBA 5, HBD 0, PSA 77.51, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCC(O)CC1
InChIKey: RCTIQFHQOVGEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2ccccc2)CCCCC1
InChIKey: XMYNJSLMUBGZIQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 334.87, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): CC(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BOSMQQXXGJUYGO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.8, ALogP 4.22, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): C[C@H](CO)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VWGCYFFHTNPOHC-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 361.8, ALogP 3.19, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2ccccc2F)CCCCC1
InChIKey: MLQCGTIQCWRFKG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.86, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CC(C)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RLLAQGUARIWLLV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.81, ALogP 4.79, HBA 2, HBD 0, PSA 34.14, QED 0.8
Compound (SMILES): COC(=O)C(C)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GWGSCYNYGGFEOW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.82, ALogP 3.94, HBA 4, HBD 0, PSA 60.44, QED 0.73
Compound (SMILES): O=S(=O)(Nc1cc(F)ccc1F)c1ccc(Cl)cc1
InChIKey: XNVSMXIZNGAENB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.72, ALogP 3.42, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(c1ccccc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: YLBPZOXTAOZQED-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.4, ALogP 4.6, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CKQUOJNKFKRJJT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 317.74, ALogP 3.44, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=S(=O)(Cc1cc(F)ccc1F)c1ccc(Cl)cc1
InChIKey: HHEQSSURHUQFCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 4408 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.73, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.87
Compound (SMILES): CC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VOSYQGFFLMGHTG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 316.76, ALogP 4.15, HBA 2, HBD 0, PSA 34.14, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cccc(F)c2)CCCCC1
InChIKey: DXBXXRSYTKEJHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.86, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CC2CCC(C2)C1
InChIKey: DDVQYGCPVJHCFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 396.89, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCC(O)CC1
InChIKey: RCTIQFHQOVGEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CC(CO)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GBDKABQMLPYTIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.81, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): CC(CCO)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UVFIJTYAZWJSFV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.84, ALogP 4.15, HBA 3, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): O=C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MABHMOXKRMWJGK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 384.83, ALogP 4.43, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CC2CCC(C2)C1
InChIKey: DDVQYGCPVJHCFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.89, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): COC(=O)C1CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O
InChIKey: DRCHMALUAJMADT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 442.87, ALogP 3.83, HBA 5, HBD 0, PSA 77.51, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCC(O)CC1
InChIKey: RCTIQFHQOVGEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2ccccc2)CCCCC1
InChIKey: XMYNJSLMUBGZIQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 334.87, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): CC(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BOSMQQXXGJUYGO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.8, ALogP 4.22, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): C[C@H](CO)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VWGCYFFHTNPOHC-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 361.8, ALogP 3.19, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2ccccc2F)CCCCC1
InChIKey: MLQCGTIQCWRFKG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.86, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CC(C)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RLLAQGUARIWLLV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.81, ALogP 4.79, HBA 2, HBD 0, PSA 34.14, QED 0.8
Compound (SMILES): COC(=O)C(C)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GWGSCYNYGGFEOW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.82, ALogP 3.94, HBA 4, HBD 0, PSA 60.44, QED 0.73
Compound (SMILES): O=S(=O)(Nc1cc(F)ccc1F)c1ccc(Cl)cc1
InChIKey: XNVSMXIZNGAENB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.72, ALogP 3.42, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(c1ccccc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: YLBPZOXTAOZQED-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.4, ALogP 4.6, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CKQUOJNKFKRJJT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 317.74, ALogP 3.44, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=S(=O)(Cc1cc(F)ccc1F)c1ccc(Cl)cc1
InChIKey: HHEQSSURHUQFCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 4408 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.73, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.87
Compound (SMILES): CC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VOSYQGFFLMGHTG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 316.76, ALogP 4.15, HBA 2, HBD 0, PSA 34.14, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cccc(F)c2)CCCCC1
InChIKey: DXBXXRSYTKEJHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.86, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CC2CCC(C2)C1
InChIKey: DDVQYGCPVJHCFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 396.89, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCC(O)CC1
InChIKey: RCTIQFHQOVGEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AKCYTLWYBYXPDN-ZYUZMQFOSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02401
Assay: Inhibition of Glycosidases (lactase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.45
Compound (SMILES): CN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YWBPEHFIHKFMMC-DBRKOABJSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28494
Assay: Inhibition of golgi Alpha-mannosidase II in rat liver
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.37
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1
InChIKey: VFFZWMWTUSXDCB-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 298.35, ALogP 0.47, HBA 6, HBD 2, PSA 104.84, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCNc1ccc([N+](=O)[O-])cn1
InChIKey: VEHQFHWMDLMEIN-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibitory activity against Post-proline cleaving enzyme (PPCE) obtained from human erythrocytes
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.34, ALogP 0.51, HBA 7, HBD 2, PSA 124.19, QED 0.43
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccccc1
InChIKey: GJQFJYAVSJYAOW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.28, ALogP 3.11, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C(N[C@@H]1CS(=O)(=O)CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XBPFVZLERGRBPY-XMSQKQJNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibitory concentration against recombinant human Protein kinase C delta isozyme
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.17
Compound (SMILES): O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIKey: KPHWPUGNDIVLNH-UHFFFAOYSA-M
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccs1
InChIKey: WQKHTLYMGJLKGP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Dose Response Cell-based Assay for Inhibitors of Wee1 Degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 288.16, ALogP 4.09, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2C
InChIKey: PIJVFDBKTWXHHD-AWKYBWMHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement radioligand form dopamine D2 receptor in rat striatum by liquid scintillation counting
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): C#CCOc1ccc2ccc(=O)oc2c1
InChIKey: IEHFVZKMAOKFTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 200.19, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.55
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C
InChIKey: VUTJSJLMAPBIJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity pKi for Dopamine receptor D2 was measured in rat cortex homogenates
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 386.45, ALogP 1.54, HBA 5, HBD 2, PSA 94.74, QED 0.53