lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\OC(=O)N(c1ccccc1)c1ccccc1)c1cccc(-c2ccccc2)c1
InChIKey: CAPVVOBHGMECAI-SGWCAAJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.49, ALogP 7.05, HBA 3, HBD 0, PSA 41.9, QED 0.2
Compound (SMILES): C/C(=N\OC(=O)Nc1ccccc1)c1cccc(-c2cccs2)c1
InChIKey: CQUWKHKELQQYRI-KGENOOAVSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Mus musculus
UniProt: P11152
Assay: Inhibition of mouse brain DAGL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 5.39, HBA 4, HBD 1, PSA 50.69, QED 0.39
Compound (SMILES): CCCCCCCCCCCCNC(=O)O/N=C(\C)c1cccc(-c2cccs2)c1
InChIKey: NHLIUSTWQDXSNI-SZXQPVLSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 428.64, ALogP 7.79, HBA 4, HBD 1, PSA 50.69, QED 0.14
Compound (SMILES): C/C(=N\OC(=O)N1CCCCC1)c1cccc(-c2cccs2)c1
InChIKey: ZKYSOWFYYFJXLF-XMHGGMMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 328.44, ALogP 4.76, HBA 4, HBD 0, PSA 41.9, QED 0.46
Compound (SMILES): C/C(=N\OC(=O)Nc1ccccc1)c1cccc(-c2cccc(C(N)=O)c2)c1
InChIKey: WYLNZLGMCLJJQL-MFKUBSTISA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 373.41, ALogP 4.43, HBA 4, HBD 2, PSA 93.78, QED 0.39
Compound (SMILES): c1ccc(Nc2ncnc3[nH]c(-c4ccccc4)nc23)cc1
InChIKey: OKZNIBWRMMFNQY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 287.33, ALogP 3.76, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): CN1CCN(C2(CN(Cc3cc4ccccc4n(C)c3=O)C(=O)C3CCCCC3)CCCCC2)CC1
InChIKey: PJVMTTZJMVQBDL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 492.71, ALogP 4.4, HBA 5, HBD 0, PSA 48.79, QED 0.6
Compound (SMILES): CC(CCN1CCCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
InChIKey: IBVGIEOHRAWCBK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1577 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.6, ALogP 4.32, HBA 4, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): CC(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
InChIKey: HWXMRCZFHJLHLW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 439.6, ALogP 3.56, HBA 5, HBD 0, PSA 54.78, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C(C)C)C2c1ccc(F)cc1)C(=O)OC
InChIKey: BVNMUWNXRBKUDC-LTGDSAQFSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 433.57, ALogP 3.97, HBA 4, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): CC(C)N1CC2(CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)C1c1ccc(F)cc1
InChIKey: FUFSYTRGRNSZRV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 417.48, ALogP 5.18, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CN1CC2(CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)C1c1ccc(F)cc1
InChIKey: UHPCLHOBLVYPFH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 389.42, ALogP 4.4, HBA 2, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)CN(C1CC1)C2c1ccc(Cl)cc1
InChIKey: QUWIYNVUJSOJOP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.91, ALogP 5.45, HBA 2, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(Cl)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: XGRCTAUNWOLIAN-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.03, ALogP 5.73, HBA 5, HBD 1, PSA 63.69, QED 0.37
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: XQGOSGUJZCQEOJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 491.61, ALogP 5.39, HBA 5, HBD 1, PSA 63.69, QED 0.43
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccccc1
InChIKey: NCVQBIQQTNMSSG-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 473.62, ALogP 5.25, HBA 5, HBD 1, PSA 63.69, QED 0.46
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: AKCGOXREZJOGPS-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 506.62, ALogP 5.12, HBA 6, HBD 2, PSA 75.72, QED 0.4
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCc2ccccc2)c1-c1ccc(F)cc1
InChIKey: VGTBCHGQRVWGCK-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 554.67, ALogP 5.84, HBA 6, HBD 2, PSA 89.71, QED 0.26
Compound (SMILES): C[C@]12CN(c3ncccn3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: LLQXHEKZEXNXRO-LPTDTENNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 457.41, ALogP 2.54, HBA 7, HBD 0, PSA 99.42, QED 0.64
Compound (SMILES): C/C(=N\OC(=O)Nc1ccccc1)c1cccc(-c2cccc(C(=O)NC(=O)Nc3ccccc3)c2)c1
InChIKey: RCPLUQIYPRLUFP-FMFFXOCNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 492.54, ALogP 6.29, HBA 5, HBD 3, PSA 108.89, QED 0.17
Compound (SMILES): N#Cc1cccc(-c2nc3c(Nc4ccccc4)ncnc3[nH]2)c1
InChIKey: JMBXPIFLNLGLKP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 312.34, ALogP 3.64, HBA 5, HBD 2, PSA 90.28, QED 0.6
Compound (SMILES): c1ccc(CNc2ncnc3[nH]c(-c4ccccc4)nc23)cc1
InChIKey: RSXORTMIOUUTCK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 301.35, ALogP 3.63, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): Cn1c(=O)c(CN(C(=O)C2CCCCC2)C(C)(C)CCN2CCCC2)cc2ccccc21
InChIKey: HRYOLWSYCGLMIP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 437.63, ALogP 4.71, HBA 4, HBD 0, PSA 45.55, QED 0.63
Compound (SMILES): Cn1c(=O)c(CN(C(=O)C2CCCCC2)C(C)(C)CCN2CCCCC2)cc2ccccc21
InChIKey: VLRCNVZXPIUSDI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 451.66, ALogP 5.1, HBA 4, HBD 0, PSA 45.55, QED 0.59
Compound (SMILES): Cn1c(=O)c(CN(C(=O)C2CCCCC2)C(C)(C)CCN2CCOCC2)cc2ccccc21
InChIKey: KPFXQSSJRGMPNF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 453.63, ALogP 3.95, HBA 5, HBD 0, PSA 54.78, QED 0.64
Compound (SMILES): CCC(C)(CCN1CCCCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
InChIKey: LQTUVTFQPOMQHL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 465.68, ALogP 5.49, HBA 4, HBD 0, PSA 45.55, QED 0.52
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(C1CC1)C2c1ccc(Cl)cc1
InChIKey: CDMVUXVEJMJLQM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 2258 nM (pChEMBL 5.650000095367432)
Descriptors: MW 445.9, ALogP 4.98, HBA 2, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(c1cccc(F)c1)C2c1ccc(Cl)cc1)C(=O)OC
InChIKey: ZLEWURJVFDNZRR-VHXBAKGZSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 502.03, ALogP 5.42, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1)C(=O)OC
InChIKey: WJDZKBLBXMMBPG-QPTFRZOZSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 516.01, ALogP 4.95, HBA 4, HBD 1, PSA 78.95, QED 0.44
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1F
InChIKey: NYHCZXKEQVHUAS-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 430.52, ALogP 3.45, HBA 6, HBD 2, PSA 75.72, QED 0.63
Compound (SMILES): CCOc1cc(CN2CCC[C@@H](NC(=O)c3cncc(C)c3)CC2)ccc1Cl
InChIKey: QYPIBWMLKDIVCA-LJQANCHMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 401.94, ALogP 4.23, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): CCOc1cc(CN2CCC[C@H](NC(=O)c3cncc(C)c3)CC2)ccc1Cl
InChIKey: QYPIBWMLKDIVCA-IBGZPJMESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.94, ALogP 4.23, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): CCOc1cc(CN2CCC[C@@H](NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1F
InChIKey: ODABXLCSMKWJEM-HXUWFJFHSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 429.54, ALogP 4.11, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): Cc1ccc(-n2nncc2-c2cc(-c3ccccc3)sc2C(=O)O)cc1
InChIKey: KMCLSECEWBCXDY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase L419M mutant
Measurement: Kd = 23090 nM (pChEMBL 4.639999866485596)
Descriptors: MW 361.43, ALogP 4.67, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): C[C@H]1CC[C@H](n2nncc2-c2cc(-c3ccccc3)sc2C(=O)O)CC1
InChIKey: RKUUHFVPWHELPT-CTYIDZIISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase L419M mutant
Measurement: Kd = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.47, ALogP 5.12, HBA 5, HBD 1, PSA 68.01, QED 0.69
Compound (SMILES): O=C(Nc1ncnc2[nH]c(-c3cccc(Cl)c3)nc12)C1CC1
InChIKey: QVEFHSLUPYWECQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 313.75, ALogP 3.02, HBA 4, HBD 2, PSA 83.56, QED 0.78
Compound (SMILES): CCC(C)(CCN1CCC(F)CC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
InChIKey: UAQBKXULTPZUGJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.67, ALogP 5.44, HBA 4, HBD 0, PSA 45.55, QED 0.5
Compound (SMILES): CCC(C)(CCN1CCC(F)(F)CC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
InChIKey: SYSNHJYXRAUBPE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 501.66, ALogP 5.74, HBA 4, HBD 0, PSA 45.55, QED 0.46
Compound (SMILES): CCC(C)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
InChIKey: FWHNGUFKFXDMER-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 110.1 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.65, ALogP 4.34, HBA 5, HBD 0, PSA 54.78, QED 0.58
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: PSSKPAZTPVDDNS-RJSONGRPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 606.79, ALogP 3.91, HBA 6, HBD 4, PSA 127.84, QED 0.23
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Nc2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: IQTBSLHTGJXWLW-KEPSJGTLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 528.7, ALogP 4.56, HBA 5, HBD 5, PSA 102.49, QED 0.24
Compound (SMILES): CC(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)c1
InChIKey: ILNUAJPKWXVLNB-JPBRBXQBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 570.73, ALogP 4.5, HBA 5, HBD 4, PSA 110.77, QED 0.26
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(C2CCCCC2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: QICXKWLEAQCSEK-RJSONGRPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 612.84, ALogP 3.91, HBA 6, HBD 4, PSA 127.84, QED 0.27
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: YLWBAAGWRILMKX-FWGANANOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 620.82, ALogP 3.78, HBA 6, HBD 4, PSA 127.84, QED 0.22
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: FSQREXFFFRKDCI-KEPSJGTLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 592.76, ALogP 3.62, HBA 6, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: AAEYBQRVLJBANX-RJSONGRPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 606.79, ALogP 3.76, HBA 6, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(OS(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: NWJNHJWSZAHOBB-RJSONGRPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 607.77, ALogP 3.72, HBA 7, HBD 4, PSA 133.83, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: YFNHYENPPGZMJV-RJSONGRPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 591.77, ALogP 3.79, HBA 6, HBD 4, PSA 124.6, QED 0.24
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: AFGVBPYOFPPOQR-RJSONGRPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 591.77, ALogP 3.79, HBA 6, HBD 4, PSA 124.6, QED 0.24
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: HRCZMIYCTNBPAO-FWGANANOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 620.82, ALogP 3.64, HBA 6, HBD 4, PSA 127.84, QED 0.22
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIKey: VACCKGGBGSUGJZ-XZWHSSHBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 611.69, ALogP 5.29, HBA 5, HBD 3, PSA 98.74, QED 0.2
Compound (SMILES): COc1ccccc1N(c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)c1)S(C)(=O)=O
InChIKey: LWYYRFSTHDYJTQ-YKZUFBCQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 636.82, ALogP 3.92, HBA 7, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2C#N)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: HVUSENQTTSYTSM-WJIXKWODSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 631.8, ALogP 3.78, HBA 7, HBD 4, PSA 151.63, QED 0.22
Compound (SMILES): COc1cccc(N(c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)c1
InChIKey: FRUZRFQTENRJJT-JPBRBXQBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 636.82, ALogP 3.92, HBA 7, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2cccc(C#N)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: KHMCHMYWEFEWGH-JPBRBXQBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 631.8, ALogP 3.78, HBA 7, HBD 4, PSA 151.63, QED 0.22
Compound (SMILES): COc1ccc(N(c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)cc1
InChIKey: WZNIQJLAQZGRNG-JPBRBXQBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 636.82, ALogP 3.92, HBA 7, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: JNYDNVYRYGLEFM-IZDARVJKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 674.79, ALogP 4.93, HBA 6, HBD 4, PSA 127.84, QED 0.2
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(Cl)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: FPRUVWLYPRNZSM-IZDARVJKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 641.23, ALogP 4.57, HBA 6, HBD 4, PSA 127.84, QED 0.22
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C#N)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: OUJNBZOVRLESMB-JPBRBXQBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 5145 nM (pChEMBL 5.289999961853027)
Descriptors: MW 631.8, ALogP 3.78, HBA 7, HBD 4, PSA 151.63, QED 0.22
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: ZDEXTHTTXHQRPJ-TZJDENGASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 675.68, ALogP 5.22, HBA 6, HBD 4, PSA 127.84, QED 0.2
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1)c1cccc(N2c3ccccc3OS2(=O)=O)c1
InChIKey: IEFNQMINVHIYBY-XTEPFMGCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 611.64, ALogP 4.97, HBA 6, HBD 3, PSA 107.97, QED 0.23
Compound (SMILES): CS(=O)(=O)N(c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1)c1ccccn1
InChIKey: NLBLQQZAHZCPKB-WUFINQPMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): CS(=O)(=O)N(c1ccncc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIKey: SOGVSPVLCXEDPN-URLMMPGGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cccc1N(c1ccccc1)S(C)(=O)=O
InChIKey: XYPSUEPECMURMW-IGYGKHONSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 625.71, ALogP 5.6, HBA 5, HBD 3, PSA 98.74, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc1N(c1ccccc1)S(C)(=O)=O
InChIKey: HYNKIPABGATMMG-IGYGKHONSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 625.71, ALogP 5.6, HBA 5, HBD 3, PSA 98.74, QED 0.19
Compound (SMILES): Cc1ccc(N(c2ccccc2)S(C)(=O)=O)cc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1
InChIKey: OWKVOSMRWHCUBA-IOWSJCHKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 625.71, ALogP 5.6, HBA 5, HBD 3, PSA 98.74, QED 0.19
Compound (SMILES): CS(=O)(=O)N(c1ccncc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1.Cl
InChIKey: UDFIABMZQYSCJE-QBYKQQEBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): CS(=O)(=O)N(c1cccnc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIKey: XGQFYIAWNPUACI-URLMMPGGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: SMMANAWVXZZNER-DZMJNENTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 649.86, ALogP 4.35, HBA 7, HBD 5, PSA 139.87, QED 0.17
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: JKURHCLTNUAEBX-AJQTZOPKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 655.74, ALogP 5.69, HBA 6, HBD 3, PSA 107.97, QED 0.16
Compound (SMILES): CC(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: IZGCSYKADOJJHC-JHOUSYSJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 653.77, ALogP 6.42, HBA 5, HBD 3, PSA 98.74, QED 0.15
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)c1
InChIKey: VKICSHONDTWPQK-MPQUPPDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 687.78, ALogP 6.96, HBA 5, HBD 3, PSA 98.74, QED 0.12
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
InChIKey: OCHDDAGWDCOFQM-JHOUSYSJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 694.78, ALogP 5.42, HBA 6, HBD 3, PSA 119.05, QED 0.17
Compound (SMILES): CCS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: JDPTZHWBCXFTAC-AJQTZOPKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 703.81, ALogP 5.09, HBA 7, HBD 3, PSA 132.88, QED 0.17
Compound (SMILES): CCc1n[nH]c(CC)c1CCC(=O)NCc1ccc(F)cc1Cl
InChIKey: XQTXJOBYSKJVLO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 337.83, ALogP 3.58, HBA 2, HBD 2, PSA 57.78, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1)C(=O)OC(C)C
InChIKey: SLDLOBNDIBIKTN-XIJCICFPSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 544.07, ALogP 5.73, HBA 4, HBD 1, PSA 78.95, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1)C(=O)NC
InChIKey: UCAQTAASKBTORS-QPTFRZOZSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 515.03, ALogP 4.52, HBA 3, HBD 2, PSA 81.75, QED 0.56
Compound (SMILES): COC(=O)[C@H](COC(C)(C)C)NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1
InChIKey: SJSJRZPIYCNNKM-NQCNTLBGSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 546.04, ALogP 4.72, HBA 5, HBD 1, PSA 88.18, QED 0.42
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1F
InChIKey: QCJRQVJPUYADQP-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.51, ALogP 3.72, HBA 5, HBD 1, PSA 63.69, QED 0.71
Compound (SMILES): CCOc1cc(CN2CCC[C@@H](NC(=O)c3cncc(C)c3)CC2)ccc1C
InChIKey: IWMGBKBZSBHXDP-OAQYLSRUSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 381.52, ALogP 3.88, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): CCOc1cc(CN2CCCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: XOKQXPCDCRWFMF-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 505.63, ALogP 5.78, HBA 5, HBD 1, PSA 63.69, QED 0.4
Compound (SMILES): CCOc1cc(CN2CC(NC(=O)c3cncc(C)c3)C2)cc(OCC)c1F
InChIKey: WISBOMVTORMKRV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.46, ALogP 2.94, HBA 5, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): N#Cc1cccc(-c2nc3c(NC(=O)C4CC4)ncnc3[nH]2)c1
InChIKey: PNNMFSLFIVLTJQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 304.31, ALogP 2.24, HBA 5, HBD 2, PSA 107.35, QED 0.77
Compound (SMILES): O=C(Nc1ncnc2[nH]c(-c3ccc4ccccc4c3)nc12)C1CC1
InChIKey: XWRHYJOJCMRKIR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 329.36, ALogP 3.52, HBA 4, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): CCC(CC)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
InChIKey: MTQZXEPQQIJYAY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 481.68, ALogP 4.73, HBA 5, HBD 0, PSA 54.78, QED 0.52
Compound (SMILES): Cn1c(=O)c(CN(C(=O)C2CCCCC2)C2(CCN3CCOCC3)CCCCC2)cc2ccccc21
InChIKey: CFAZSYQAAMGBBF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 493.69, ALogP 4.87, HBA 5, HBD 0, PSA 54.78, QED 0.55
Compound (SMILES): COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)[O-])c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)nc1.[Na+]
InChIKey: UFKVTMVFNCOIKU-UHFFFAOYSA-M
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP in human PMN by radioligand displacement assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 624.81, ALogP 7.98, HBA 8, HBD 1, PSA 99.36, QED 0.15
Compound (SMILES): CC(C)CCCC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: HUCKKBDXVQDXSC-DFCNTKNDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 565.78, ALogP 5.29, HBA 5, HBD 3, PSA 98.74, QED 0.23
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)c1
InChIKey: FEOZKBJQAROHID-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 535.71, ALogP 4.41, HBA 5, HBD 3, PSA 98.74, QED 0.34
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1
InChIKey: XVLOVTVVPKSUGV-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 493.63, ALogP 3.24, HBA 5, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2CCCC2)c1
InChIKey: HGSCTPUCDDAAQZ-OIDHKYIRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 679.81, ALogP 6.95, HBA 5, HBD 3, PSA 98.74, QED 0.14
Compound (SMILES): CC(C)c1n[nH]c(C(C)C)c1CCC(=O)NCc1ccc(F)cc1Cl
InChIKey: VRLWSSFUAVWTOL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 365.88, ALogP 4.7, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Cc1n[nH]c(CC(C)C)c1CCC(=O)NCc1ccc(F)cc1Cl
InChIKey: WHBHNUPGTZWXHP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.85, ALogP 3.96, HBA 2, HBD 2, PSA 57.78, QED 0.79
Compound (SMILES): Cc1n[nH]c(C(C)(C)C)c1CCC(=O)NCc1ccc(F)cc1Cl
InChIKey: VSYBKDMEFJVLQG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.85, ALogP 4.06, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): Cc1n[nH]c(-c2ccccc2)c1CCC(=O)NCc1ccc(F)cc1Cl
InChIKey: QCDKBDOMIWKBLG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.84, ALogP 4.43, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): Cc1n[nH]c(C(F)(F)F)c1CCC(=O)NCc1ccc(F)cc1Cl
InChIKey: DLQCNYJIGJDQHB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 363.74, ALogP 3.78, HBA 2, HBD 2, PSA 57.78, QED 0.79
Compound (SMILES): Cc1c[nH]nc1CCC(=O)NCc1ccc(F)cc1Cl
InChIKey: YNTNRBLKRYELLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 295.75, ALogP 2.76, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): COC(=O)[C@H](CO)NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1
InChIKey: FUZVBBODDATMKP-XJDOXCRVSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 3333 nM (pChEMBL 5.480000019073486)
Descriptors: MW 489.93, ALogP 2.89, HBA 5, HBD 2, PSA 99.18, QED 0.5
Compound (SMILES): C[C@H](NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: KIWXEKYVQCAGCH-CPFIQGLUSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 509.98, ALogP 6.26, HBA 2, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): CCC(C)NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1
InChIKey: WXKNIMWWXLNAHN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.95, ALogP 5.16, HBA 2, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)CN(c1cccc(F)c1)C2c1ccc(Cl)cc1
InChIKey: CWCQGNWGVJOFJZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 3503 nM (pChEMBL 5.460000038146973)
Descriptors: MW 485.94, ALogP 6.63, HBA 2, HBD 1, PSA 35.58, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1
InChIKey: AKNYVJWPXMJSSF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.5, ALogP 4.81, HBA 4, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CCCCC(=O)Nc1ncnc2[nH]c(-c3cccc(C#N)c3)nc12
InChIKey: FKLAKSOWIZORFH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 320.36, ALogP 3.02, HBA 5, HBD 2, PSA 107.35, QED 0.75
Compound (SMILES): CCCCC(=O)Nc1ncnc2[nH]c(-c3ccc4ccccc4c3)nc12
InChIKey: GEZNCMXOIUQPNN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.41, ALogP 4.3, HBA 4, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): Cc1cnn(C)c1CCC(=O)NCc1ccc(F)cc1Cl
InChIKey: SYVOIOAFOLFWKB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.77, ALogP 2.77, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Cc1cc(CCC(=O)NCc2ccc(F)cc2Cl)n(C)n1
InChIKey: IEOCQFNGSKTTLW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 309.77, ALogP 2.77, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Cc1noc(C)c1CCC(=O)NCc1ccc(F)cc1Cl
InChIKey: LTAXMLURRKBEHP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 310.76, ALogP 3.33, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccc(F)cc1F
InChIKey: KFMFLJUNVNJDOD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 279.29, ALogP 2.16, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccccc1Cl
InChIKey: BGRNWYPSZXEWND-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 277.75, ALogP 2.54, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1cccc(Cl)c1
InChIKey: TYPVGMYHZAWNKI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 277.75, ALogP 2.54, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccc(Cl)cc1
InChIKey: FCYWYZZTAYYCEL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 277.75, ALogP 2.54, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1
InChIKey: ZYQXFUZTMAQNNJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 499.92, ALogP 6.16, HBA 2, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC3(CC2)C(=O)N(c2cccc(F)c2)C3c2ccc(Cl)cc2)c1
InChIKey: JNLCJXJHIHGZEP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 488.95, ALogP 5.75, HBA 3, HBD 1, PSA 76.44, QED 0.48
Compound (SMILES): O=C(Cn1nc(C2CCCCC2)cc(Cc2ccco2)c1=O)NC1Cc2ccccc2C1
InChIKey: RPQHJWKLRRXKIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3 receptor
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.54, ALogP 3.76, HBA 5, HBD 1, PSA 77.13, QED 0.64
Compound (SMILES): O=C(Cn1nc(C2CCCCC2)cc(Cc2ccco2)c1=O)NCCc1cccc(F)c1
InChIKey: SCIPECRISBQJBH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.52, ALogP 3.97, HBA 5, HBD 1, PSA 77.13, QED 0.58
Compound (SMILES): O=C(Cn1nc(C2CCCCC2)cc(Cc2ccoc2)c1=O)NC1Cc2ccccc2C1
InChIKey: OMVJFEGSOLEAPW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 431.54, ALogP 3.76, HBA 5, HBD 1, PSA 77.13, QED 0.64
Compound (SMILES): COc1ccc(Cc2cc(C3CCCCC3)nn(CC(=O)NC3Cc4ccccc4C3)c2=O)cn1
InChIKey: PCPKPOMBIYZDJK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.59, ALogP 3.57, HBA 6, HBD 1, PSA 86.11, QED 0.57
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(S(F)(F)(F)(F)F)cc3)C2)n1C
InChIKey: HPGPGSLIDVUPKR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor assessed as inhibition of dopamine-induced [35S]GTPgammaS binding by FLIPR assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 521.58, ALogP 6.19, HBA 7, HBD 0, PSA 59.98, QED 0.2
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccc(Cl)cc1Cl
InChIKey: MAIHNQKILSCHRN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 312.2, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccc(F)cc1C(F)(F)F
InChIKey: COUAVKQOVPKTFT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.3, ALogP 3.04, HBA 2, HBD 2, PSA 57.78, QED 0.85