lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.CN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: UCIOVGXNJAERJD-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cl.NCC(O)C1CCCCCCC1
InChIKey: TYIRELDXFZWDBV-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 47754.8 nM (pChEMBL 4.320000171661377)
Descriptors: MW 171.28, ALogP 1.67, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.Cl.Cl
InChIKey: UKQWLBSRVMKCDZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Effect on synaptosomal uptake inhibition of Dopamine transporter
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Br.CN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: UCIOVGXNJAERJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of binding to human D3 receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cl.NCC(O)C1CCCCCCC1
InChIKey: TYIRELDXFZWDBV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 171.28, ALogP 1.67, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.Cl.Cl
InChIKey: UKQWLBSRVMKCDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cl.NCC(O)C1CCCCCCC1
InChIKey: TYIRELDXFZWDBV-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 171.28, ALogP 1.67, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): Cl.NCC(O)C1CCCCCCC1
InChIKey: TYIRELDXFZWDBV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 171.28, ALogP 1.67, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: ULQIHOJOBQUOTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.4, ALogP 3.33, HBA 4, HBD 2, PSA 50.08, QED 0.73
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1Cc1ccc2ccccc2c1Br
InChIKey: GMDFQGCYAHTQMH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.29, ALogP 4.09, HBA 4, HBD 2, PSA 50.08, QED 0.67
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: XYOFSESZEPHXRX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): Cc1ccccc1-c1nn(O)cc1C1CCNCC1.Cl
InChIKey: FYTLYCXQSPWWDP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 257.34, ALogP 2.56, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): Cc1cccc(-c2nn(O)cc2C2CCNCC2)c1.Cl
InChIKey: NZVDDAMTEWHDCY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 257.34, ALogP 2.56, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): Cl.On1cc(C2CCNCC2)c(-c2cccc(-c3ccccc3)c2)n1
InChIKey: RCOCZATWOUOBIX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): Cl.On1cc(C2CCNCC2)c(Cc2ccccc2)n1
InChIKey: DHXHPLCHCVKFIN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 257.34, ALogP 2.18, HBA 4, HBD 2, PSA 50.08, QED 0.83
Compound (SMILES): Cl.On1nc(-c2ccccc2)c(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: HDLWQWLPYGHRLS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 383.5, ALogP 5, HBA 4, HBD 2, PSA 50.08, QED 0.49
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: PYYVEGQHHZMSBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 320.39, ALogP 4.18, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Br.CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DRBOQTGKJBBLDH-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: BNJYPGOZWOZJRG-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: OVHQNOHKTBDEEK-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: ULQIHOJOBQUOTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.4, ALogP 3.33, HBA 4, HBD 2, PSA 50.08, QED 0.73
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1Cc1ccc2ccccc2c1Br
InChIKey: GMDFQGCYAHTQMH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.29, ALogP 4.09, HBA 4, HBD 2, PSA 50.08, QED 0.67
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: XYOFSESZEPHXRX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): Cc1ccccc1-c1nn(O)cc1C1CCNCC1.Cl
InChIKey: FYTLYCXQSPWWDP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 257.34, ALogP 2.56, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): Cc1cccc(-c2nn(O)cc2C2CCNCC2)c1.Cl
InChIKey: NZVDDAMTEWHDCY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 257.34, ALogP 2.56, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): Cl.On1cc(C2CCNCC2)c(-c2cccc(-c3ccccc3)c2)n1
InChIKey: RCOCZATWOUOBIX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): Cl.On1cc(C2CCNCC2)c(Cc2ccccc2)n1
InChIKey: DHXHPLCHCVKFIN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 257.34, ALogP 2.18, HBA 4, HBD 2, PSA 50.08, QED 0.83
Compound (SMILES): Cl.On1nc(-c2ccccc2)c(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: HDLWQWLPYGHRLS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 383.5, ALogP 5, HBA 4, HBD 2, PSA 50.08, QED 0.49
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: PYYVEGQHHZMSBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 320.39, ALogP 4.18, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Br.CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DRBOQTGKJBBLDH-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: BNJYPGOZWOZJRG-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: OVHQNOHKTBDEEK-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: ULQIHOJOBQUOTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.4, ALogP 3.33, HBA 4, HBD 2, PSA 50.08, QED 0.73
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1Cc1ccc2ccccc2c1Br
InChIKey: GMDFQGCYAHTQMH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.29, ALogP 4.09, HBA 4, HBD 2, PSA 50.08, QED 0.67
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: XYOFSESZEPHXRX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): Cc1ccccc1-c1nn(O)cc1C1CCNCC1.Cl
InChIKey: FYTLYCXQSPWWDP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 257.34, ALogP 2.56, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): Cc1cccc(-c2nn(O)cc2C2CCNCC2)c1.Cl
InChIKey: NZVDDAMTEWHDCY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 257.34, ALogP 2.56, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): Cl.On1cc(C2CCNCC2)c(-c2cccc(-c3ccccc3)c2)n1
InChIKey: RCOCZATWOUOBIX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): Cl.On1cc(C2CCNCC2)c(Cc2ccccc2)n1
InChIKey: DHXHPLCHCVKFIN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 257.34, ALogP 2.18, HBA 4, HBD 2, PSA 50.08, QED 0.83
Compound (SMILES): Cl.On1nc(-c2ccccc2)c(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: HDLWQWLPYGHRLS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 383.5, ALogP 5, HBA 4, HBD 2, PSA 50.08, QED 0.49
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: PYYVEGQHHZMSBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 320.39, ALogP 4.18, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Br.CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DRBOQTGKJBBLDH-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: BNJYPGOZWOZJRG-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: OVHQNOHKTBDEEK-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: ULQIHOJOBQUOTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.4, ALogP 3.33, HBA 4, HBD 2, PSA 50.08, QED 0.73
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1Cc1ccc2ccccc2c1Br
InChIKey: GMDFQGCYAHTQMH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.29, ALogP 4.09, HBA 4, HBD 2, PSA 50.08, QED 0.67
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: XYOFSESZEPHXRX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): Cc1ccccc1-c1nn(O)cc1C1CCNCC1.Cl
InChIKey: FYTLYCXQSPWWDP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 257.34, ALogP 2.56, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): Cc1cccc(-c2nn(O)cc2C2CCNCC2)c1.Cl
InChIKey: NZVDDAMTEWHDCY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 257.34, ALogP 2.56, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): Cl.On1cc(C2CCNCC2)c(-c2cccc(-c3ccccc3)c2)n1
InChIKey: RCOCZATWOUOBIX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): Cl.On1cc(C2CCNCC2)c(Cc2ccccc2)n1
InChIKey: DHXHPLCHCVKFIN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 257.34, ALogP 2.18, HBA 4, HBD 2, PSA 50.08, QED 0.83
Compound (SMILES): Cl.On1nc(-c2ccccc2)c(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: HDLWQWLPYGHRLS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 383.5, ALogP 5, HBA 4, HBD 2, PSA 50.08, QED 0.49
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: PYYVEGQHHZMSBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 320.39, ALogP 4.18, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Br.CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DRBOQTGKJBBLDH-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: BNJYPGOZWOZJRG-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: OVHQNOHKTBDEEK-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): Br.CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DRBOQTGKJBBLDH-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: BNJYPGOZWOZJRG-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: OVHQNOHKTBDEEK-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): Br.CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DRBOQTGKJBBLDH-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: BNJYPGOZWOZJRG-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: OVHQNOHKTBDEEK-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): Br.CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DRBOQTGKJBBLDH-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: BNJYPGOZWOZJRG-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: OVHQNOHKTBDEEK-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): Br.CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DRBOQTGKJBBLDH-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: BNJYPGOZWOZJRG-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: OVHQNOHKTBDEEK-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): Br.CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DRBOQTGKJBBLDH-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: BNJYPGOZWOZJRG-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: OVHQNOHKTBDEEK-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): Br.CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DRBOQTGKJBBLDH-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: BNJYPGOZWOZJRG-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: OVHQNOHKTBDEEK-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=C(CNC(=O)c1cnccn1)Nc1ccc(F)c(F)c1F
InChIKey: NNNGTXXTRPPSCB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.24, ALogP 1.26, HBA 4, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): Cc1cccnc1NC(=O)Nc1cccs1
InChIKey: CWHWOTSQZORFNX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 233.3, ALogP 3.1, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): CCN(CC)CCNCC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: HSSNXPXNDRGJLJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.46, ALogP 3.35, HBA 4, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1
InChIKey: GCZARKAOYINDIQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.37, ALogP 3.1, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): Cc1ccc(C)c(NC(S)=NN=C(S)Nc2ccc(C(C)C)cc2)c1
InChIKey: IHKKRACOXUJHMD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.56, ALogP 5.44, HBA 2, HBD 4, PSA 48.78, QED 0.25
Compound (SMILES): COCCCNC(=O)c1ccc2nc3ccccc3c(=O)n2c1
InChIKey: APRUGSSLGNZMAT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 1.61, HBA 5, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCN(c2ccccc2)CC1
InChIKey: XCLJMBIULBLFLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.46, ALogP 2.07, HBA 7, HBD 0, PSA 76.26, QED 0.49
Compound (SMILES): Nc1c(C(=O)c2ccccc2O)cnn1-c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: QYPUDBGZSBKYQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.47, ALogP 1.32, HBA 10, HBD 2, PSA 170.89, QED 0.3
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)c(C)cc2OC)CC1
InChIKey: PHEDXUZRUHNNIZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.87, ALogP 2.62, HBA 5, HBD 0, PSA 72.91, QED 0.74
Compound (SMILES): CC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1
InChIKey: CRJNHEWSGJAMEN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.95, ALogP 5.83, HBA 3, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): CCOc1ccc2[nH]c3c(N4CCC5(CC4)OCCO5)ncnc3c2c1
InChIKey: BTXUZUNGLZIDHJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.41, ALogP 2.85, HBA 6, HBD 1, PSA 72.5, QED 0.78
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)C(c3cccs3)C2)c1
InChIKey: KAOAXFYRSNWRTB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.61, ALogP 4.19, HBA 6, HBD 1, PSA 95.91, QED 0.53
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/c3cccnc3)S2)c1C
InChIKey: WRIPNMBMBOXCID-DHDCSXOGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.39, ALogP 3.78, HBA 4, HBD 1, PSA 54.35, QED 0.86
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)o2)N1
InChIKey: HGERUGFZJKAXOY-CLFYSBASSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.25, ALogP 0.3, HBA 5, HBD 2, PSA 83.81, QED 0.59
Compound (SMILES): Cc1cccc(Nc2ccccc2)c1
InChIKey: TWPMMLHBHPYSMT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 183.25, ALogP 3.74, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): COC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c1
InChIKey: PTHKONHNZNJUQT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.52, ALogP 3.22, HBA 7, HBD 2, PSA 131.09, QED 0.44
Compound (SMILES): CCc1cccc(NC(=O)Cc2ccc(OC)c(OC)c2)c1
InChIKey: BHODAEJNLZVESG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.37, ALogP 3.45, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): Br.CCCCCCn1ccc(=N)cc1
InChIKey: LSWPDXUFUPYICY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 178.28, ALogP 2.55, HBA 2, HBD 1, PSA 28.78, QED 0.67
Compound (SMILES): O=S(=O)(NCCc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: BIVBJZIVLUPCNZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.52, ALogP 1.23, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2cccnc2)C1=O)N1CCOCC1
InChIKey: AAYLIPLDBNTJAP-XYOKQWHBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 0.98, HBA 6, HBD 0, PSA 79.81, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: WJGRKDJAVLBEJA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.44, ALogP 4.1, HBA 8, HBD 4, PSA 151.18, QED 0.32
Compound (SMILES): COc1ccc(Nc2oc(COc3ccc(OC)cc3)nc2C#N)cc1
InChIKey: SRKAWZRPVROWFZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.36, ALogP 3.89, HBA 7, HBD 1, PSA 89.54, QED 0.69
Compound (SMILES): COc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1
InChIKey: JUWOQFYIWBXSQO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.33, ALogP 3.12, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIKey: OEKSTIHDKZPALS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.53, ALogP 3.12, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: GQZQMGLRYXMHCT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.45, ALogP 3.02, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2cc(Br)ccc21
InChIKey: BSANPMWTBSSPPB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.25, ALogP 2.39, HBA 4, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3F)cc2N)cc1
InChIKey: SLPZCZZBLSYHNF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.38, ALogP 2.37, HBA 7, HBD 1, PSA 104.28, QED 0.7
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCOCC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: WOIAZKBKOHORQQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.5, ALogP 2.86, HBA 6, HBD 1, PSA 71.47, QED 0.75