lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1
InChIKey: HHLPSPFZUGDXCY-WPWMEQJKSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 379.46, ALogP 4.62, HBA 2, HBD 2, PSA 57.25, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: LZSQIAUJZAMIJA-ZMOGYAJESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.31, ALogP 4.97, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)cc1
InChIKey: MJTZAHHYEVPIDG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant TCPTP (unknown origin) using OMFP as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 342.36, ALogP 4.24, HBA 7, HBD 1, PSA 73.07, QED 0.6
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3nccs3)sc2c1
InChIKey: RLCRUSWFLSWTEC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 317.44, ALogP 4.35, HBA 5, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1
InChIKey: HHLPSPFZUGDXCY-WPWMEQJKSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 379.46, ALogP 4.62, HBA 2, HBD 2, PSA 57.25, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: LZSQIAUJZAMIJA-ZMOGYAJESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 449.31, ALogP 4.97, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)cc1
InChIKey: MJTZAHHYEVPIDG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LYP (unknown origin) using OMFP as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 342.36, ALogP 4.24, HBA 7, HBD 1, PSA 73.07, QED 0.6
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3nccs3)sc2c1
InChIKey: RLCRUSWFLSWTEC-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.44, ALogP 4.35, HBA 5, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1
InChIKey: HHLPSPFZUGDXCY-WPWMEQJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 379.46, ALogP 4.62, HBA 2, HBD 2, PSA 57.25, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 F295Y mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: LZSQIAUJZAMIJA-ZMOGYAJESA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.31, ALogP 4.97, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)cc1
InChIKey: MJTZAHHYEVPIDG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of recombinant HePTP (unknown origin) using OMFP as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 342.36, ALogP 4.24, HBA 7, HBD 1, PSA 73.07, QED 0.6
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1
InChIKey: HHLPSPFZUGDXCY-WPWMEQJKSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 379.46, ALogP 4.62, HBA 2, HBD 2, PSA 57.25, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 Q299L mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: LZSQIAUJZAMIJA-ZMOGYAJESA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 449.31, ALogP 4.97, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)cc1
InChIKey: MJTZAHHYEVPIDG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of recombinant VHX (unknown origin) using OMFP as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 342.36, ALogP 4.24, HBA 7, HBD 1, PSA 73.07, QED 0.6
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1
InChIKey: HHLPSPFZUGDXCY-WPWMEQJKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89201 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.46, ALogP 4.62, HBA 2, HBD 2, PSA 57.25, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 K310N mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: LZSQIAUJZAMIJA-ZMOGYAJESA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.31, ALogP 4.97, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)cc1
InChIKey: MJTZAHHYEVPIDG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase R (SINGLE PROTEIN), Homo sapiens
UniProt: Q15256
Assay: Inhibition of recombinant PTP-SL (unknown origin) using OMFP as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 342.36, ALogP 4.24, HBA 7, HBD 1, PSA 73.07, QED 0.6
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1
InChIKey: HHLPSPFZUGDXCY-WPWMEQJKSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 379.46, ALogP 4.62, HBA 2, HBD 2, PSA 57.25, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 H312N mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: LZSQIAUJZAMIJA-ZMOGYAJESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.31, ALogP 4.97, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)cc1
InChIKey: MJTZAHHYEVPIDG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant VHR (unknown origin) using OMFP as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 342.36, ALogP 4.24, HBA 7, HBD 1, PSA 73.07, QED 0.6
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1
InChIKey: HHLPSPFZUGDXCY-WPWMEQJKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.46, ALogP 4.62, HBA 2, HBD 2, PSA 57.25, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 K317R mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: LZSQIAUJZAMIJA-ZMOGYAJESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.31, ALogP 4.97, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 A321M mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: LZSQIAUJZAMIJA-ZMOGYAJESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.31, ALogP 4.97, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 F324C mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: LZSQIAUJZAMIJA-ZMOGYAJESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.31, ALogP 4.97, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 A328G mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 V336A mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 V337I mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 I340V mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 S345A mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 Q346Y mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 S353A mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 F367Y mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 Q378P mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 S381A mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 C382T mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 I386M mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 I386F mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 F295Y mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 Q299L mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 K310N mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 H312N mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 K317R mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 A321M mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 F324C mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 A328G mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 V336A mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 V337I mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 I340V mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 S345A mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 Q346Y mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 S353A mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 F367Y mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 Q378P mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 S381A mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 C382T mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 I386M mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 I386F mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 Y453S mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 Y453A mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 Y453S/Y454A double mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 Y453S mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 Y453A mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 Y453S/Y454A double mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1/human GAT3 chimera C expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1/human GAT3 chimera C expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1/human GAT3 chimera D expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1/human GAT3 chimera D expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1nn(-c2ccncc2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: AGSHQMKYSVDCKW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 334.22, ALogP 3.62, HBA 4, HBD 0, PSA 47.78, QED 0.75
Compound (SMILES): C(=N/c1cnc2ccccc2c1)\c1ccc2ccccc2n1
InChIKey: FOOVLXYORBIGKA-UDWIEESQSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of human recombinant AMPK GST-tagged alpha1/Myc-tagged beta1/HA-tagged gamma1 expressed in African green monkey COS7 cells assessed as increase in SAMS peptide phosphorylation measured after 10 mins in presence of [gamma33P]ATP by scintillation counting method relative to control
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 283.33, ALogP 4.53, HBA 3, HBD 0, PSA 38.14, QED 0.51
Compound (SMILES): C(=N/c1cnc2ccccc2c1)\c1ccc2ccccc2n1
InChIKey: FOOVLXYORBIGKA-UDWIEESQSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of human recombinant AMPK GST-tagged alpha1/Myc-tagged beta1/HA-tagged gamma1 expressed in African green monkey COS7 cells assessed as increase in SAMS peptide phosphorylation measured after 10 mins in presence of [gamma33P]ATP by scintillation counting method relative to control
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 283.33, ALogP 4.53, HBA 3, HBD 0, PSA 38.14, QED 0.51
Compound (SMILES): O=c1oc2ccccc2c2c1[nH]c1ccccc12
InChIKey: VZKJSWBBUBMZKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.24, ALogP 3.43, HBA 2, HBD 1, PSA 46, QED 0.47
Compound (SMILES): COc1cccc2oc(=O)c3[nH]c4ccccc4c3c12
InChIKey: NTUBDWVUETWCOK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 3.44, HBA 3, HBD 1, PSA 55.23, QED 0.54
Compound (SMILES): O=c1oc2ccccc2c2c1[nH]c1cccc(-c3ccc(O)cc3)c12
InChIKey: FODJLTYSBLBSAN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 4.8, HBA 3, HBD 2, PSA 66.23, QED 0.43
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1[nH]c1ccccc12
InChIKey: PQILTUGKKMWZPN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 251.24, ALogP 3.13, HBA 3, HBD 2, PSA 66.23, QED 0.47
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1[nH]c1ccc(O)cc12
InChIKey: AJTBUWMKUOLMNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1[nH]c1cc(O)ccc12
InChIKey: QGQOSIXMJUZHNK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1ccccc1
InChIKey: AZHSHGVBEAPALY-ITGUQSILSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 1563.15 nM (pChEMBL 5.809999942779541)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): COc1cccc2[nH]c3c(=O)oc4ccc(O)cc4c3c12
InChIKey: JAODCGWWLWBPAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 3.14, HBA 4, HBD 2, PSA 75.46, QED 0.53
Compound (SMILES): Cc1cccc2[nH]c3c(=O)oc4ccc(O)cc4c3c12
InChIKey: IWXKMJWVNVLANS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 3.44, HBA 3, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): CCCOc1cccc2[nH]c3c(=O)oc4ccc(O)cc4c3c12
InChIKey: QMLNSBYTRQJUGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 3.92, HBA 4, HBD 2, PSA 75.46, QED 0.56
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1cccc(C(F)(F)F)c12
InChIKey: AIDSJCIQTLHYSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.24, ALogP 4.15, HBA 3, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1cccc(-c3ccc(O)cc3)c12
InChIKey: JRCLXUSRVOEJOB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 4.51, HBA 4, HBD 3, PSA 86.46, QED 0.39
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1ccc(O)cc12
InChIKey: XIFOACAKNZNAPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): O=c1oc2cc(O)c(O)cc2c2c1[nH]c1ccc(O)cc12
InChIKey: QTUJPRKMJLGOIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.24, ALogP 2.54, HBA 5, HBD 4, PSA 106.69, QED 0.29
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1ccc(F)cc12
InChIKey: GIYXHNYUWKLSPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 269.23, ALogP 3.27, HBA 3, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1ccc(C(F)(F)F)cc12
InChIKey: NQOUYYYDCNUVQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 319.24, ALogP 4.15, HBA 3, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1cc(O)ccc12
InChIKey: CBYOWGCLIGMATE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)[nH]c1c(=O)oc3ccc(O)cc3c12
InChIKey: JQRITCPIFGESHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 3.44, HBA 3, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[nH]c2c(=O)oc4ccc(O)cc4c23)cc1
InChIKey: JLKODQSRKZDLLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 4.81, HBA 4, HBD 2, PSA 75.46, QED 0.44
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1cc3c(cc12)OCO3
InChIKey: GQTQLFDWUMBMEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.25, ALogP 2.86, HBA 5, HBD 2, PSA 84.69, QED 0.49
Compound (SMILES): O=C1CC/C=C\COc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)N1
InChIKey: XDZQOHWIPBUZJT-IWQZZHSRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human His6-tagged CDK2/cyclin E expressed in baculovirus infected sf9 cells using histone H1 susbtrate in presence of [gamma32P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 372.43, ALogP 4.55, HBA 5, HBD 2, PSA 76.14, QED 0.57