lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(Cl)c(Cl)c1
InChIKey: FEIXZFKKQUZLPW-WZOHSFFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 585.48, ALogP 5.64, HBA 4, HBD 1, PSA 67.23, QED 0.43
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](NC3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: USYYNLPEWBGIMJ-ICTDUYRTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 685.59, ALogP 3.6, HBA 8, HBD 4, PSA 181.59, QED 0.23
Compound (SMILES): COc1cc(C(C)C)c(Oc2cncnc2N)cc1I
InChIKey: UDGFSUIATFMOKQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.21, ALogP 3.59, HBA 5, HBD 1, PSA 70.26, QED 0.82
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(C)nc2N)cc1I
InChIKey: QTFCLTPESVOCMB-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.23, ALogP 3.9, HBA 5, HBD 1, PSA 70.26, QED 0.79
Compound (SMILES): CNc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIKey: LLVATEXBEPXINI-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.25, ALogP 3.63, HBA 6, HBD 2, PSA 82.29, QED 0.73
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(F)(F)F)nc2N)cc1I
InChIKey: WEHMBPFRZVWPRY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.24, ALogP 4.56, HBA 6, HBD 2, PSA 82.29, QED 0.59
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N(C)C)nc2N)cc1I
InChIKey: MLLJZUWEFDZXKK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.27, ALogP 3.65, HBA 6, HBD 1, PSA 73.5, QED 0.73
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN)nc2N)cc1I
InChIKey: YBCWNNZFGUJLCX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.29, ALogP 2.96, HBA 7, HBD 3, PSA 108.31, QED 0.57
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCNC(C)=O)nc2N)cc1I
InChIKey: GGWJLMLTKXSELO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.33, ALogP 3.14, HBA 7, HBD 3, PSA 111.39, QED 0.39
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCS(C)(=O)=O)nc2N)cc1I
InChIKey: AAAAEENPAALFRN-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 506.37, ALogP 3.04, HBA 8, HBD 2, PSA 116.43, QED 0.53
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN(C)C)nc2N)cc1I
InChIKey: XSDJZRXMAHCOAO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.34, ALogP 3.56, HBA 7, HBD 2, PSA 85.53, QED 0.57
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN3CCCCC3)nc2N)cc1I
InChIKey: QWGYVISNASORKE-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 511.41, ALogP 4.49, HBA 7, HBD 2, PSA 85.53, QED 0.51
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN3CCC(O)CC3)nc2N)cc1I
InChIKey: QIUGFNUDQJFIFZ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 527.41, ALogP 3.46, HBA 8, HBD 3, PSA 105.76, QED 0.45
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN3CCNCC3)nc2N)cc1I
InChIKey: XSLRIMWVCONACE-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.4, ALogP 2.9, HBA 8, HBD 3, PSA 97.56, QED 0.47
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN3CCOCC3)nc2N)cc1I
InChIKey: IQEIDXMZRHBDKY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 513.38, ALogP 3.33, HBA 8, HBD 2, PSA 94.76, QED 0.52
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC3CCOCC3)nc2N)cc1I
InChIKey: DOIRBVVZCMJEJL-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 484.34, ALogP 4.18, HBA 7, HBD 2, PSA 91.52, QED 0.59
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc1I
InChIKey: RQMPLNBPKOBZCO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 561.45, ALogP 3.42, HBA 8, HBD 2, PSA 119.67, QED 0.49
Compound (SMILES): COCCNc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIKey: VBJUUIXSNUGTKX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.3, ALogP 3.65, HBA 7, HBD 2, PSA 91.52, QED 0.46
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(C)CO)nc2N)cc1I
InChIKey: VNWUBGXXAPOYKJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N[C@H](C)CO)nc2N)cc1I
InChIKey: VNWUBGXXAPOYKJ-SNVBAGLBSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(C)(CO)CO)nc2N)cc1I
InChIKey: KBKWHSURESTDNZ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.35, ALogP 2.99, HBA 8, HBD 4, PSA 122.75, QED 0.39
Compound (SMILES): c1cncc(N2CC3CNC3C2)c1
InChIKey: UYZGGVMCTYTMRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Clc1ccc(N2CCC3(CCN3)C2)cn1
InChIKey: JGNWYPPUUWHRGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CCN3)C2)c1
InChIKey: KBMDSSLZTMXSDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CCC3(CCCN3)C2)cn1
InChIKey: IQMOKOUVFKGBSZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.73, ALogP 2.07, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-nicotine from rat nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): Clc1ccc(N2CCC3(CCNC3)C2)cn1
InChIKey: RVRWHEINTYMPOQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.73, ALogP 1.92, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): c1cncc(N2CCC3(CCNC3)C2)c1
InChIKey: VDJKJWWRXHDLDM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.29, ALogP 1.27, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): CCc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: GNXVOAVSOLSRGY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.38, ALogP 3.13, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccccc1
InChIKey: HWWMBMTVBODZCC-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.42, ALogP 4.23, HBA 6, HBD 2, PSA 96.28, QED 0.71
Compound (SMILES): C#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: VIEFFPUQDBQGEW-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 298.35, ALogP 2.55, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1F
InChIKey: VOSYPTXKTNWRPD-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.31, ALogP 2.7, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1Cl
InChIKey: HGARQXXUVFFGNI-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.77, ALogP 3.22, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1Br
InChIKey: BXDKERQVHSVAEI-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.22, ALogP 3.33, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#N
InChIKey: WZTGXCZSRLRAEO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.33, ALogP 2.44, HBA 7, HBD 2, PSA 120.07, QED 0.89
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(C)(=O)=O
InChIKey: OUQUOVKPHMOXRY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.42, ALogP 1.97, HBA 8, HBD 2, PSA 130.42, QED 0.83
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(N)=O
InChIKey: QRFLXLOCJNJKEJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.35, ALogP 1.66, HBA 7, HBD 3, PSA 139.37, QED 0.76
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(=O)O
InChIKey: UMZMQINYOLOMAX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 318.33, ALogP 2.26, HBA 7, HBD 3, PSA 133.58, QED 0.76
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ncc[nH]1
InChIKey: BMGSNGSJUJYWRK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.39, ALogP 2.96, HBA 7, HBD 3, PSA 124.96, QED 0.65
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C1=NCCN1
InChIKey: PWQUCJDPDCDFOZ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 1.92, HBA 8, HBD 3, PSA 120.67, QED 0.76
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1nnn[nH]1
InChIKey: XRCWMLVPRKTAQG-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 342.36, ALogP 1.75, HBA 9, HBD 3, PSA 150.74, QED 0.63
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1-c1ccc2c(c1)CC1CCC(C2)C12CN(CC(F)(F)F)S(=O)(=O)N2
InChIKey: IYFJURORHSNANJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)cc1
InChIKey: MNWXELRUSOMFCS-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccccc4F)cn3)cc2C1
InChIKey: TVOQHHUFTWLFQD-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4cccc(F)c4)cn3)cc2C1
InChIKey: BDNSLMRUQZNJGS-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)cc4F)cn3)cc2C1
InChIKey: JZUCDZGRVQKIAJ-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 538.54, ALogP 4.39, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)c(F)c4)cn3)cc2C1
InChIKey: PPHJBMJSEUMYSD-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 538.54, ALogP 4.39, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(Cl)cc4)cn3)cc2C1
InChIKey: LJZBSNCXOJLKNY-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 537.01, ALogP 4.77, HBA 4, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(Cl)c(Cl)c4)cn3)cc2C1
InChIKey: JAYWWVGRDYLXQP-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 571.45, ALogP 5.42, HBA 4, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CC2CCC(C3)C23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccccc1F
InChIKey: JKOIUXVVGKZJDS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1cccc(F)c1
InChIKey: KPILYJMXAJUQSK-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)cc1F
InChIKey: CUYLHLLGYQTBBV-OSWQYVSFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 552.57, ALogP 4.61, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)c(F)c1
InChIKey: XPXXEINDRPZKBX-WZOHSFFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 552.57, ALogP 4.61, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(Cl)cc1
InChIKey: HPQWCXZTMUQQRZ-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 551.03, ALogP 4.98, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(Cl)c(Cl)c1
InChIKey: FEIXZFKKQUZLPW-WZOHSFFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 585.48, ALogP 5.64, HBA 4, HBD 1, PSA 67.23, QED 0.43
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1-c1ccc2c(c1)CC1CCC(C2)C12CN(CC(F)(F)F)S(=O)(=O)N2
InChIKey: IYFJURORHSNANJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)cc1
InChIKey: MNWXELRUSOMFCS-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccccc4F)cn3)cc2C1
InChIKey: TVOQHHUFTWLFQD-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4cccc(F)c4)cn3)cc2C1
InChIKey: BDNSLMRUQZNJGS-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)cc4F)cn3)cc2C1
InChIKey: JZUCDZGRVQKIAJ-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 538.54, ALogP 4.39, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)c(F)c4)cn3)cc2C1
InChIKey: PPHJBMJSEUMYSD-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 538.54, ALogP 4.39, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(Cl)cc4)cn3)cc2C1
InChIKey: LJZBSNCXOJLKNY-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 537.01, ALogP 4.77, HBA 4, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(Cl)c(Cl)c4)cn3)cc2C1
InChIKey: JAYWWVGRDYLXQP-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 571.45, ALogP 5.42, HBA 4, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CC2CCC(C3)C23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccccc1F
InChIKey: JKOIUXVVGKZJDS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1cccc(F)c1
InChIKey: KPILYJMXAJUQSK-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)cc1F
InChIKey: CUYLHLLGYQTBBV-OSWQYVSFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 552.57, ALogP 4.61, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)c(F)c1
InChIKey: XPXXEINDRPZKBX-WZOHSFFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 552.57, ALogP 4.61, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(Cl)cc1
InChIKey: HPQWCXZTMUQQRZ-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 551.03, ALogP 4.98, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(Cl)c(Cl)c1
InChIKey: FEIXZFKKQUZLPW-WZOHSFFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 585.48, ALogP 5.64, HBA 4, HBD 1, PSA 67.23, QED 0.43
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1-c1ccc2c(c1)CC1CCC(C2)C12CN(CC(F)(F)F)S(=O)(=O)N2
InChIKey: IYFJURORHSNANJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)cc1
InChIKey: MNWXELRUSOMFCS-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccccc4F)cn3)cc2C1
InChIKey: TVOQHHUFTWLFQD-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4cccc(F)c4)cn3)cc2C1
InChIKey: BDNSLMRUQZNJGS-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)cc4F)cn3)cc2C1
InChIKey: JZUCDZGRVQKIAJ-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 538.54, ALogP 4.39, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)c(F)c4)cn3)cc2C1
InChIKey: PPHJBMJSEUMYSD-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 538.54, ALogP 4.39, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(Cl)cc4)cn3)cc2C1
InChIKey: LJZBSNCXOJLKNY-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 537.01, ALogP 4.77, HBA 4, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(Cl)c(Cl)c4)cn3)cc2C1
InChIKey: JAYWWVGRDYLXQP-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 571.45, ALogP 5.42, HBA 4, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CC2CCC(C3)C23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccccc1F
InChIKey: JKOIUXVVGKZJDS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1cccc(F)c1
InChIKey: KPILYJMXAJUQSK-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)cc1F
InChIKey: CUYLHLLGYQTBBV-OSWQYVSFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 552.57, ALogP 4.61, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)c(F)c1
InChIKey: XPXXEINDRPZKBX-WZOHSFFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 552.57, ALogP 4.61, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(Cl)cc1
InChIKey: HPQWCXZTMUQQRZ-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 551.03, ALogP 4.98, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(Cl)c(Cl)c1
InChIKey: FEIXZFKKQUZLPW-WZOHSFFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 585.48, ALogP 5.64, HBA 4, HBD 1, PSA 67.23, QED 0.43
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(C(=O)NCc4ccccc4)CC3)c2)c1Br
InChIKey: XTLFFRAZXYBQQP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 588.48, ALogP 5.13, HBA 6, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: PDWDPLUBODLERW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 533.42, ALogP 3.18, HBA 7, HBD 3, PSA 133.24, QED 0.47
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c1Br
InChIKey: RRZXWGWXNQLBPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 595.49, ALogP 4.6, HBA 7, HBD 3, PSA 133.24, QED 0.33
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br
InChIKey: FEPAAIQAIYOLJA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 609.52, ALogP 4.75, HBA 7, HBD 3, PSA 133.24, QED 0.3
Compound (SMILES): O=C(O)COc1cc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc1C(=O)O
InChIKey: QVKFHWKNAWPTSE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.62, ALogP 3.98, HBA 7, HBD 3, PSA 133.24, QED 0.36
Compound (SMILES): Cc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc(C(=O)O)c1OCC(=O)O
InChIKey: MKMFFQCFDPIEQU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 544.65, ALogP 4.29, HBA 7, HBD 3, PSA 133.24, QED 0.34
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Cl
InChIKey: DWEJNLIPYPXTQR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 565.07, ALogP 4.64, HBA 7, HBD 3, PSA 133.24, QED 0.32
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(OC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br
InChIKey: IGNGKEZFUOKBDB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 610.5, ALogP 4.71, HBA 7, HBD 2, PSA 130.44, QED 0.34
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br
InChIKey: YSDIDFGMOXHIKZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 623.55, ALogP 4.99, HBA 7, HBD 3, PSA 133.24, QED 0.27
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCC3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c1Br
InChIKey: ATSMPRZVNKAHLZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 609.52, ALogP 4.85, HBA 7, HBD 3, PSA 133.24, QED 0.3
Compound (SMILES): O=C(NC1CCCCC1)NC1CCCCC1
InChIKey: ADFXKUOMJKEIND-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 224.35, ALogP 2.95, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCC3CCN(C(=O)Nc4ccccc4)CC3)c2)c1Br
InChIKey: XOCXBGXAVDCTED-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 588.48, ALogP 5.7, HBA 6, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(OCC3CCN(C(=O)Nc4ccccc4)CC3)c2)c1Br
InChIKey: KRAQZFMYUGLVBC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 589.46, ALogP 5.66, HBA 6, HBD 3, PSA 125.4, QED 0.29
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccc(Cl)cc4)CC3)c2)c1Br
InChIKey: CWDWNOPXQHKDTA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 643.97, ALogP 5.4, HBA 7, HBD 3, PSA 133.24, QED 0.27
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)c2)c1Br
InChIKey: TYMUGKGQQMRQDI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 643.97, ALogP 5.4, HBA 7, HBD 3, PSA 133.24, QED 0.27
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4Cl)CC3)c2)c1Br
InChIKey: XFJJNGDTJHVAME-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 643.97, ALogP 5.4, HBA 7, HBD 3, PSA 133.24, QED 0.27
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4C(F)(F)F)CC3)c2)c1Br
InChIKey: JYCQYNKZQPFRCV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 677.52, ALogP 5.76, HBA 7, HBD 3, PSA 133.24, QED 0.25
Compound (SMILES): Cc1ccccc1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: BBINWNMZKGHSMF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 623.55, ALogP 5.05, HBA 7, HBD 3, PSA 133.24, QED 0.29
Compound (SMILES): Cc1cccc(C)c1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: MQBLQNQFNLXLNE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 637.57, ALogP 5.36, HBA 7, HBD 3, PSA 133.24, QED 0.27
Compound (SMILES): Nc1ccccc1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: FGSXDTAUWKYQDX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 624.54, ALogP 4.33, HBA 8, HBD 4, PSA 159.26, QED 0.24
Compound (SMILES): CC(=O)Nc1ccccc1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: CUHZHOXGTHDNHJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 666.57, ALogP 4.7, HBA 8, HBD 4, PSA 162.34, QED 0.23
Compound (SMILES): CCNC(=O)Nc1ccccc1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: QEENZXFTRSDPEF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 695.61, ALogP 4.89, HBA 8, HBD 5, PSA 174.37, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1ccccc1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: KCHARSDIPZLYSD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 702.63, ALogP 4.12, HBA 9, HBD 4, PSA 179.41, QED 0.21
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)N[C@H]1CC[C@H](O)CC1
InChIKey: CHWFTRBAEVNHFK-NQYKUJLISA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.35, ALogP 0.89, HBA 3, HBD 4, PSA 81.59, QED 0.59
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCC3CCN(C(=O)Nc4ccccc4Cl)CC3)c2)c1Br
InChIKey: KREWQXMKBWYIBM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 622.93, ALogP 6.35, HBA 6, HBD 4, PSA 128.2, QED 0.22
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(CNc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: SUBZYMCEXNHIGE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 618.51, ALogP 5.7, HBA 7, HBD 4, PSA 137.43, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)N1CCC(CNc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: TUOKAOKHDHDMSS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 602.51, ALogP 6, HBA 6, HBD 4, PSA 128.2, QED 0.24
Compound (SMILES): Cc1cccc(C)c1NC(=O)N1CCC(CNc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: DGVSSAPOBXDLAY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 616.53, ALogP 6.31, HBA 6, HBD 4, PSA 128.2, QED 0.22
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: VPXVPJQOPRBXPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins by Ellmans method
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 632.89, ALogP 6.27, HBA 8, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): CCN(CCCCCCNC1=C(F)C(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=C(F)C1=O)Cc1ccccc1OC
InChIKey: IXPJIDYZLDKESL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 668.87, ALogP 6.86, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): CCN(CCCCCCNC1=C(Cl)C(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=C(Cl)C1=O)Cc1ccccc1OC
InChIKey: OJNIVWNIMGRIAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 701.78, ALogP 7.4, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): CCN(CCCCCCNC1=C(Br)C(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=C(Br)C1=O)Cc1ccccc1OC
InChIKey: UNBNSDOHDINFJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 790.68, ALogP 7.71, HBA 8, HBD 2, PSA 83.14, QED 0.08
Compound (SMILES): CCN(CCCCCCNC1=C(C)C(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=C(C)C1=O)Cc1ccccc1OC
InChIKey: LHWJPLLEASADRZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 660.94, ALogP 7.05, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): CCN(CCCCCCNC1=C(c2ccccc2)C(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=C(c2ccccc2)C1=O)Cc1ccccc1OC
InChIKey: BZOAUPBJWLIPPX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 785.09, ALogP 9.32, HBA 8, HBD 2, PSA 83.14, QED 0.05
Compound (SMILES): CCN(CCCCCCNc1ccc(NCCCCCCN(CC)Cc2ccccc2OC)cc1)Cc1ccccc1OC
InChIKey: LDVMPEHILZZOPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 602.91, ALogP 8.69, HBA 6, HBD 2, PSA 49, QED 0.1
Compound (SMILES): CCN(CCNC1=CC(=O)C(NCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: YBQQXJJEGWLVHY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 520.67, ALogP 3.15, HBA 8, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): CCN(CCCNC1=CC(=O)C(NCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: GWPNFCVXNGPDFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 548.73, ALogP 3.93, HBA 8, HBD 2, PSA 83.14, QED 0.21