lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC2CCN(C(=O)c3cccc4[nH]ncc34)CC2)nn1
InChIKey: KWAJEYNBTKXCGF-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 336.4, ALogP 2.38, HBA 5, HBD 2, PSA 86.8, QED 0.77
Compound (SMILES): Cc1nc(C2CCCN(C(=O)c3c(C)nn4cccnc34)C2)no1
InChIKey: HGLHXPMQZWHJTG-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 326.36, ALogP 1.75, HBA 7, HBD 0, PSA 89.42, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)N(C)Cc2cc(C)on2)cn1
InChIKey: MQCYZYRXJPZRBF-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 1.96, HBA 4, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): Cc1ccccc1-c1noc(CN2CCc3nn(C)c(=O)cc3C2)n1
InChIKey: FFGYLYAUCBEJBX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 25208.58 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.38, ALogP 1.7, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): Cc1ccc(-c2noc(CN3CCc4nn(C)c(=O)cc4C3)n2)cc1
InChIKey: QPWYJGZTDFWQEE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 29824.3 nM (pChEMBL 4.53000020980835)
Descriptors: MW 337.38, ALogP 1.7, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nc(-c3ccco3)no1)CC2
InChIKey: AWLBWHNFGFVBEH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 11828.62 nM (pChEMBL 4.929999828338623)
Descriptors: MW 313.32, ALogP 0.98, HBA 8, HBD 0, PSA 90.19, QED 0.71
Compound (SMILES): Cc1nc(C)n(CC2CCCN2Cc2nc(C)c3ccccc3n2)n1
InChIKey: SPWVHXNVZPYVEF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 30074.83 nM (pChEMBL 4.519999980926514)
Descriptors: MW 336.44, ALogP 2.81, HBA 6, HBD 0, PSA 59.73, QED 0.73
Compound (SMILES): Cc1cc(C)n(CC2CCCN2Cc2nc(N)c3ccccc3n2)n1
InChIKey: DMNJEWADQHHYNQ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 2.69, HBA 6, HBD 1, PSA 72.86, QED 0.79
Compound (SMILES): Cn1ccnc1CN1CCCN(C(=O)COCC2CC2)CC1
InChIKey: GRULANISNQDGKJ-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.41, ALogP 0.88, HBA 5, HBD 0, PSA 50.6, QED 0.78
Compound (SMILES): Cc1nc(C)n(CC2CCCN2Cc2nc3ccccc3c(=O)[nH]2)n1
InChIKey: KJITWEIJZIETET-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.42, ALogP 1.8, HBA 6, HBD 1, PSA 79.7, QED 0.78
Compound (SMILES): CC(Oc1ccccc1)C(=O)N1CCCN(Cc2nccn2C)CC1
InChIKey: HZMUPMMVCFNQGU-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.44, ALogP 1.92, HBA 5, HBD 0, PSA 50.6, QED 0.83
Compound (SMILES): Cc1nc(C)n(CC2CCCN2Cc2nc3ccccc3o2)n1
InChIKey: LEALUPHMSSUFCO-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.39, ALogP 2.7, HBA 6, HBD 0, PSA 59.98, QED 0.74
Compound (SMILES): CSC(C)C(=O)N1CCCN(Cc2nccn2C)CC1
InChIKey: AZQOVVXYDUSJSR-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.44, ALogP 1.21, HBA 5, HBD 0, PSA 41.37, QED 0.84
Compound (SMILES): CC(OCC1CC1)C(=O)N1CCCN(Cc2nccn2C(C)C)CC1
InChIKey: UHDDITLQAULNBP-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.49, ALogP 2.31, HBA 5, HBD 0, PSA 50.6, QED 0.76
Compound (SMILES): Cc1nc(C)n(CC2CCCN2Cc2nc3ccccc3s2)n1
InChIKey: YEIBKURCUIPDPP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.46, ALogP 3.17, HBA 6, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): Cn1ccnc1CN1CCCN(C(=O)CC(C2CC2)C2CC2)CC1
InChIKey: LKEPNQNKUMMGMH-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.48, ALogP 2.28, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1ccccc1
InChIKey: BAXSIOUMKLLDMK-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.33, ALogP 1.68, HBA 5, HBD 1, PSA 66.81, QED 0.79
Compound (SMILES): COCc1nc(C(=O)N2CCCC2c2ccc(OC)cc2)cs1
InChIKey: LKZMCCYZWAQAHT-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.43, ALogP 3.28, HBA 5, HBD 0, PSA 51.66, QED 0.84
Compound (SMILES): CCOc1cc(/C=C/c2ncc(C(=O)O)s2)cc(Br)c1O
InChIKey: ZNWFRPPYTSCKJT-ONEGZZNKSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 370.22, ALogP 3.88, HBA 5, HBD 2, PSA 79.65, QED 0.84
Compound (SMILES): Cc1cccc(NC2CCN(C(=O)Nc3cn[nH]c3)CC2)n1
InChIKey: XLBAYOVPOCTFJJ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.37, ALogP 2.22, HBA 4, HBD 3, PSA 85.94, QED 0.81
Compound (SMILES): Cc1ccccc1-c1noc(CN2CCc3nn(C)c(=O)cc3C2)n1
InChIKey: FFGYLYAUCBEJBX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 21234.9 nM (pChEMBL 4.670000076293945)
Descriptors: MW 337.38, ALogP 1.7, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): Cc1ccc(-c2noc(CN3CCc4nn(C)c(=O)cc4C3)n2)cc1
InChIKey: QPWYJGZTDFWQEE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 30392.47 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.38, ALogP 1.7, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nc(-c3ccco3)no1)CC2
InChIKey: AWLBWHNFGFVBEH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14039.49 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.32, ALogP 0.98, HBA 8, HBD 0, PSA 90.19, QED 0.71
Compound (SMILES): Cc1nc(C)n(CC2CCCN2Cc2nc(C)c3ccccc3n2)n1
InChIKey: SPWVHXNVZPYVEF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 31007.85 nM (pChEMBL 4.510000228881836)
Descriptors: MW 336.44, ALogP 2.81, HBA 6, HBD 0, PSA 59.73, QED 0.73
Compound (SMILES): Cc1nc(C)n(CC2CCCN2Cc2nc(C)c3ccccc3n2)n1
InChIKey: SPWVHXNVZPYVEF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 20027.83 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.44, ALogP 2.81, HBA 6, HBD 0, PSA 59.73, QED 0.73
Compound (SMILES): CCOc1cc(/C=C/c2ncc(C(=O)O)s2)cc(Br)c1O
InChIKey: ZNWFRPPYTSCKJT-ONEGZZNKSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.22, ALogP 3.88, HBA 5, HBD 2, PSA 79.65, QED 0.84
Compound (SMILES): Cc1nc(C)n(CC2CCCN2Cc2nc(C)c3ccccc3n2)n1
InChIKey: SPWVHXNVZPYVEF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 34281.7 nM (pChEMBL 4.460000038146973)
Descriptors: MW 336.44, ALogP 2.81, HBA 6, HBD 0, PSA 59.73, QED 0.73
Compound (SMILES): CCOc1cc(/C=C/c2ncc(C(=O)O)s2)cc(Br)c1O
InChIKey: ZNWFRPPYTSCKJT-ONEGZZNKSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 24255.43 nM (pChEMBL 4.619999885559082)
Descriptors: MW 370.22, ALogP 3.88, HBA 5, HBD 2, PSA 79.65, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccnc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: SIBLATFBYYEOCX-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 570.69, ALogP 3.56, HBA 6, HBD 3, PSA 129.79, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BLDYDLQKVSQQJZ-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 569.7, ALogP 4.16, HBA 5, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: APIXJCOUKQIWCG-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 587.69, ALogP 4.3, HBA 5, HBD 3, PSA 116.9, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)c2ccccc2)cc1
InChIKey: MSGIVAIQQQASIZ-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 599.73, ALogP 4.17, HBA 6, HBD 3, PSA 126.13, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: QYNRQLHUHRJMQN-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 594.71, ALogP 4.04, HBA 6, HBD 3, PSA 140.69, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-YGULHCKVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccs1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BZRRKMMUABZGLP-NDVNPPQMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 575.73, ALogP 4.23, HBA 6, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)C1CCOCC1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: MCUVOSVWMGVEPT-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 577.72, ALogP 3.28, HBA 6, HBD 3, PSA 126.13, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-GXIQWAOMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-NDTOYMFRSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CCc1cc2c(n1Cc1ccccc1)CCCC2=O
InChIKey: WAZKIRPFJTZRDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of histone peptide from His-tagged BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) by alpha-screen assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 253.34, ALogP 3.62, HBA 2, HBD 0, PSA 22, QED 0.82
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4ccccc34)cn2)c1
InChIKey: QOSKBOUKENYWAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 342.36, ALogP 2.93, HBA 5, HBD 2, PSA 99.39, QED 0.6
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5ccccc5)ccc34)cn2)c1
InChIKey: QARHDYJSZZBQPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 418.46, ALogP 4.6, HBA 5, HBD 2, PSA 99.39, QED 0.44
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5ccncc5)ccc34)cn2)c1
InChIKey: FWJSUBYSLFJCHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 419.45, ALogP 3.99, HBA 6, HBD 2, PSA 112.28, QED 0.45
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cccnc5)ccc34)cn2)c1
InChIKey: KKJYBZTTZKQABH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 419.45, ALogP 3.99, HBA 6, HBD 2, PSA 112.28, QED 0.45
Compound (SMILES): COc1ccccc1Cn1cc(-c2ccc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)cc2)nn1
InChIKey: PDMZNJVJMWVYSE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 555.68, ALogP 4.59, HBA 8, HBD 1, PSA 90.74, QED 0.26
Compound (SMILES): COc1cccc(Cn2cc(-c3ccc(C(=O)NCCCCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)c1
InChIKey: CAGCVZHDPUUWEC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 11479 nM (pChEMBL 4.940000057220459)
Descriptors: MW 555.68, ALogP 4.59, HBA 8, HBD 1, PSA 90.74, QED 0.26
Compound (SMILES): COc1ccc(Cn2cc(-c3ccc(C(=O)NCCCCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1
InChIKey: SZMAHJRTRLOUAZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 12606 nM (pChEMBL 4.900000095367432)
Descriptors: MW 555.68, ALogP 4.59, HBA 8, HBD 1, PSA 90.74, QED 0.26
Compound (SMILES): COc1cccc(Cn2cc(-c3cccc(C(=O)NCCCCN4CCc5cc(OC)c(OC)cc5C4)c3)nn2)c1
InChIKey: BZWZNZLYPPDXKU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1752 nM (pChEMBL 5.760000228881836)
Descriptors: MW 555.68, ALogP 4.59, HBA 8, HBD 1, PSA 90.74, QED 0.26
Compound (SMILES): C#CCOc1ccc(C#N)cc1C(=O)NCCCCN1CCc2cc(OC)c(OC)cc2C1
InChIKey: GWTXBXRFAKQKTN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 3678 nM (pChEMBL 5.429999828338623)
Descriptors: MW 447.54, ALogP 3.16, HBA 6, HBD 1, PSA 83.82, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C#N)ccc1OCc1cn(CCF)nn1)CC2
InChIKey: DVMINNFDUQCPAD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 536.61, ALogP 3.28, HBA 9, HBD 1, PSA 114.53, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(-n3cc(CN(C)C)nn3)ccc1OC)CC2
InChIKey: BOQDDCJRPWRTEM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 22445 nM (pChEMBL 4.650000095367432)
Descriptors: MW 522.65, ALogP 2.92, HBA 9, HBD 1, PSA 93.98, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(-n3cc(-c4cncn4C)nn3)ccc1OC)CC2
InChIKey: DHBXXQLHAFZLFT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 6359 nM (pChEMBL 5.199999809265137)
Descriptors: MW 545.64, ALogP 3.26, HBA 10, HBD 1, PSA 108.56, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(-n3cc(COCCOCCF)nn3)ccc1OC)CC2
InChIKey: XRWDLZLYEUIDBH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 11479 nM (pChEMBL 4.940000057220459)
Descriptors: MW 585.68, ALogP 3.36, HBA 10, HBD 1, PSA 109.2, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(-n3cc(CN(C)C)nn3)ccc1OCCF)CC2
InChIKey: LPNZKYXKEKMCLP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in guinea pig brain membrane homogenate after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 21913 nM (pChEMBL 4.659999847412109)
Descriptors: MW 554.67, ALogP 3.26, HBA 9, HBD 1, PSA 93.98, QED 0.3
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)CC/C(=C/c3ccc(Cl)c(Cl)c3)[C@@H]1C2
InChIKey: YWJVFDNRZRRHBW-LRMLTCKVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin)
Measurement: Ki = 7463 nM (pChEMBL 5.130000114440918)
Descriptors: MW 388.34, ALogP 5.91, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)CC/C(=C/c3ccccc3)[C@@H]1C2
InChIKey: WCVPAHSHXZKYTF-DLMHQBDPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin)
Measurement: Ki = 3063 nM (pChEMBL 5.510000228881836)
Descriptors: MW 319.45, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C(c1cccs1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QSKAEENPKXCRFB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 48360 nM (pChEMBL 4.320000171661377)
Descriptors: MW 356.37, ALogP 3.61, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(c1cccs1)N1CCN(CCOc2ccccc2)CC1
InChIKey: SXXIKOHVIKMIOJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 316.43, ALogP 2.58, HBA 4, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1ccc(OCCN2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: HZMJUFPICXXXTF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 330.45, ALogP 2.89, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): Cc1ccccc1OCCN1CCN(C(=O)c2cccs2)CC1
InChIKey: WKTNCQGUZAOFTA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 13530 nM (pChEMBL 4.869999885559082)
Descriptors: MW 330.45, ALogP 2.89, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: GLBCKDGRFJQXSP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 21920 nM (pChEMBL 4.659999847412109)
Descriptors: MW 346.45, ALogP 2.59, HBA 5, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): O=C(c1cccs1)N1CCN(CCOc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: MPLFNDBEFUEQPR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 400.42, ALogP 3.48, HBA 5, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): O=C(c1cccs1)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIKey: SGDHXLWNTUBFHC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 350.87, ALogP 3.24, HBA 4, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(c1cccs1)N1CCN(CCOc2ccc(Cl)cc2Cl)CC1
InChIKey: XBDHKAQFNSRYNH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 385.32, ALogP 3.89, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(c1ccccc1)N1CCN(CCOc2ccccc2)CC1
InChIKey: WQGNJTXLUGHSHO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 38780 nM (pChEMBL 4.409999847412109)
Descriptors: MW 310.4, ALogP 2.52, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(c1ccccc1)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIKey: OQSLRSMDGKGNGZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.84, ALogP 3.18, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): N#Cc1ccc(OCCN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: ATXDEERIPJZYFK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 335.41, ALogP 2.4, HBA 4, HBD 0, PSA 56.57, QED 0.84
Compound (SMILES): Cc1ccc(OCCN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: NMWSKYLYUSGAEP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 25270 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.42, ALogP 2.83, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3ccccc3)CC2)cc1
InChIKey: CJXHLCBUPVLQCG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 16070 nM (pChEMBL 4.789999961853027)
Descriptors: MW 340.42, ALogP 2.53, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1
InChIKey: VEVXEIFEZQIXSC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 374.87, ALogP 3.19, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N2CCN(CCOc3ccccc3)CC2)cc1
InChIKey: HCJGBLHCMQGIDA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.42, ALogP 2.83, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1
InChIKey: XIASBBIKQNGLCJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.87, ALogP 3.49, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): O=C(c1ccccc1Cl)N1CCN(CCOc2ccccc2)CC1
InChIKey: RTNOYLCGRSXWAA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 56750 nM (pChEMBL 4.25)
Descriptors: MW 344.84, ALogP 3.18, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(CN1CCN(CCOc2ccccc2)CC1)Nc1ccccc1
InChIKey: NEZKKGRUTJJKQO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 28570 nM (pChEMBL 4.539999961853027)
Descriptors: MW 339.44, ALogP 2.32, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): Cc1ccccc1OCCN1CCN(CC(=O)Nc2ccccc2)CC1
InChIKey: VPXMBWMXDLXBIW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 11820 nM (pChEMBL 4.929999828338623)
Descriptors: MW 353.47, ALogP 2.63, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): O=C(CN1CCN(CCOc2ccc(OC(F)(F)F)cc2)CC1)Nc1ccccc1
InChIKey: VXXGHNVSAXNMRC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 423.44, ALogP 3.22, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): O=C(CN1CCN(CCOc2ccc(Cl)cc2)CC1)Nc1ccccc1
InChIKey: PCUDETPWEKIGBQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 373.88, ALogP 2.98, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): N#Cc1ccc(OCCN2CCN(CC(=O)Nc3ccccc3)CC2)cc1
InChIKey: BKWMBGNNMFJZEW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 364.45, ALogP 2.19, HBA 5, HBD 1, PSA 68.6, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(CCOc3ccccc3)CC2)cc1
InChIKey: APGBFAFFDJXDBB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 10130 nM (pChEMBL 4.989999771118164)
Descriptors: MW 369.47, ALogP 2.33, HBA 5, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(CCOc3ccc(C#N)cc3)CC2)cc1
InChIKey: GIRFTNYDBWJFHE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 14460 nM (pChEMBL 4.840000152587891)
Descriptors: MW 394.48, ALogP 2.2, HBA 6, HBD 1, PSA 77.83, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(CCOc3ccc(Cl)cc3)CC2)cc1
InChIKey: JGQBHTKGHWJBJY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 403.91, ALogP 2.98, HBA 5, HBD 1, PSA 54.04, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(CCOc3ccccc3)CC2)cc1
InChIKey: NHMKAWRLBFPVCP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 16110 nM (pChEMBL 4.789999961853027)
Descriptors: MW 353.47, ALogP 2.63, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(CCOc3ccc(C#N)cc3)CC2)cc1
InChIKey: PGWPUUKVBSAZOZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.48, ALogP 2.5, HBA 5, HBD 1, PSA 68.6, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(CCOc3ccc(Cl)cc3)CC2)cc1
InChIKey: JTGDPDSMYNRHGA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.91, ALogP 3.28, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): O=C(CN1CCN(CCOc2ccccc2)CC1)Nc1ccccc1Cl
InChIKey: ARXAEQOWLANEEB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 29420 nM (pChEMBL 4.53000020980835)
Descriptors: MW 373.88, ALogP 2.98, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): O=C(CN1CCN(CCOc2ccc(Cl)cc2)CC1)Nc1ccccc1Cl
InChIKey: YVBQTACPFHSQMI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.33, ALogP 3.63, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): O=C(CN1CCN(CCOc2ccccc2)CC1)Nc1nccs1
InChIKey: RQTAIJLPARTOQJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 29340 nM (pChEMBL 4.53000020980835)
Descriptors: MW 346.46, ALogP 1.78, HBA 6, HBD 1, PSA 57.7, QED 0.83
Compound (SMILES): Cc1ccc(OCCN2CCN(CC(=O)Nc3nccs3)CC2)cc1
InChIKey: LERAKYYMBKOVHZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.48, ALogP 2.09, HBA 6, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): Cc1ccccc1OCCN1CCN(CC(=O)Nc2nccs2)CC1
InChIKey: LEXKBMHKJKGXMI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 360.48, ALogP 2.09, HBA 6, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): Cc1ccc(OCCN2CCN(CC(=O)Nc3nccs3)CC2)c(C)c1
InChIKey: OUAMRGVOXHXWRT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 17160 nM (pChEMBL 4.760000228881836)
Descriptors: MW 374.51, ALogP 2.4, HBA 6, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): Cc1ccc(OCCN2CCN(CC(=O)Nc3nccs3)CC2)cc1C
InChIKey: IFNKJDBBBUXFDJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 50240 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.51, ALogP 2.4, HBA 6, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): Cc1cccc(C)c1OCCN1CCN(CC(=O)Nc2nccs2)CC1
InChIKey: MYIJCDHZYSDHPT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 85930 nM (pChEMBL 4.070000171661377)
Descriptors: MW 374.51, ALogP 2.4, HBA 6, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(OCCN2CCN(CC(=O)Nc3nccs3)CC2)cc1
InChIKey: NIJFUZXPXGSSOE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 63180 nM (pChEMBL 4.199999809265137)
Descriptors: MW 402.56, ALogP 3.08, HBA 6, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): COc1ccc(OCCN2CCN(CC(=O)Nc3nccs3)CC2)cc1
InChIKey: ZDNLZCSNLXULOD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 376.48, ALogP 1.79, HBA 7, HBD 1, PSA 66.93, QED 0.76
Compound (SMILES): O=C(CN1CCN(CCOc2ccc(OC(F)(F)F)cc2)CC1)Nc1nccs1
InChIKey: SNTSVRXVDAVBBH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.45, ALogP 2.68, HBA 7, HBD 1, PSA 66.93, QED 0.69
Compound (SMILES): O=C(CN1CCN(CCOc2ccccc2Cl)CC1)Nc1nccs1
InChIKey: BQKOISWAMGGQNB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 380.9, ALogP 2.43, HBA 6, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): N#Cc1ccc(OCCN2CCN(CC(=O)Nc3nccs3)CC2)cc1
InChIKey: XZFMHRYHYJOGKB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 371.47, ALogP 1.65, HBA 7, HBD 1, PSA 81.49, QED 0.8
Compound (SMILES): O=C(CN1CCN(CCOc2ccc(Cl)cc2)CC1)Nc1nccs1
InChIKey: AJEVSLDWSQRLEZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 380.9, ALogP 2.43, HBA 6, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): O=C(CN1CCN(CCOc2ccc3ccccc3c2)CC1)Nc1nccs1
InChIKey: FFTXZSWUBSZKHV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 68030 nM (pChEMBL 4.170000076293945)
Descriptors: MW 396.52, ALogP 2.93, HBA 6, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): N#Cc1ccc(OCCN2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: DAIXAMHKIKJGHL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 10170 nM (pChEMBL 4.989999771118164)
Descriptors: MW 341.44, ALogP 2.46, HBA 5, HBD 0, PSA 56.57, QED 0.84
Compound (SMILES): O=C(c1cccs1)N1CCN(CCOc2ccc(F)cc2)CC1
InChIKey: RDGSLMZLHIJIAE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.42, ALogP 2.72, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(c1cccs1)N1CCN(CCOc2ccc(Br)cc2)CC1
InChIKey: DEQBQYAEJPOBIA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 12180 nM (pChEMBL 4.909999847412109)
Descriptors: MW 395.32, ALogP 3.35, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(c1cccs1)N1CCN(CCOc2ccccc2Cl)CC1
InChIKey: DZBHQTMFLLWOLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 350.87, ALogP 3.24, HBA 4, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CC(NC(=O)c1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1)c1ccccc1
InChIKey: SZAPQHXYXAURBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 537.97, ALogP 8.16, HBA 2, HBD 3, PSA 70.23, QED 0.23
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: BPTCJGVNSUEYAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at EBI2 receptor in human U937 cells assessed as inhibition of oxysterol-induced calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 388.47, ALogP 3.13, HBA 3, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: VBUQDQIXFCMDEH-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 417.3, ALogP 2.74, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1C
InChIKey: OZFSNYWIRVFTSZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 2934 nM (pChEMBL 5.53000020980835)
Descriptors: MW 366.46, ALogP 2.6, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: WEMKDXBKPLKJDT-DHZHZOJOSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 413.32, ALogP 3.38, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIKey: RDBPWRPWFJWWTN-VAWYXSNFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.45, ALogP 2.92, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIKey: ATIPICKETVGRGE-FMIVXFBMSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 364.45, ALogP 2.62, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: WDZLLVLOVVTTEO-VQHVLOKHSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.31, ALogP 3.92, HBA 2, HBD 0, PSA 40.62, QED 0.73