lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2nc([C@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CCC3)no2)cn1
InChIKey: DBGVUJWUDNGOBJ-QFIPXVFZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 401.47, ALogP 3.62, HBA 8, HBD 1, PSA 108.54, QED 0.54
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4ccc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: AKHAUJKTKYSPFH-VWLOTQADSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 457.54, ALogP 3.38, HBA 8, HBD 1, PSA 115.96, QED 0.45
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: QGPXEIMWTKWHMH-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Affinity Phenotypic Cellular interaction (LTB4 Human Whole Blood Assay) EUB0000749a ALOX5AP
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 458.53, ALogP 2.78, HBA 9, HBD 1, PSA 128.85, QED 0.45
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)cn4)cc3)C3CC3)no2)cn1
InChIKey: CKXBFLPTMVEEMW-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 458.53, ALogP 2.78, HBA 9, HBD 1, PSA 128.85, QED 0.45
Compound (SMILES): CNc1ncc(-c2ccc([C@](C)(c3noc(-c4cnn(CC(=O)N(C)C)c4)n3)C3CC3)cc2)cn1
InChIKey: RSBXBWGJEUGOFA-VWLOTQADSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 472.55, ALogP 3.24, HBA 9, HBD 1, PSA 114.86, QED 0.42
Compound (SMILES): CCNc1ncc(-c2ccc(C(C)(c3noc(-c4cnn(CC(=O)N(C)C)c4)n3)C3CC3)cc2)cn1
InChIKey: SRXUXZDZJCWVJC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 486.58, ALogP 3.63, HBA 9, HBD 1, PSA 114.86, QED 0.38
Compound (SMILES): CC(C)Nc1ncc(-c2ccc([C@](C)(c3noc(-c4cnn(CC(=O)N(C)C)c4)n3)C3CC3)cc2)cn1
InChIKey: KXQKCPIYJPBSDQ-MHZLTWQESA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.61, ALogP 4.01, HBA 9, HBD 1, PSA 114.86, QED 0.37
Compound (SMILES): CN(C)CCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: KDIHNMYGWTUGIV-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 444.54, ALogP 3.25, HBA 9, HBD 1, PSA 111.78, QED 0.44
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: DQZAEYUQSKTFAR-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 445.53, ALogP 3.46, HBA 9, HBD 2, PSA 128.77, QED 0.44
Compound (SMILES): CCCCCCC(C)(C)C1=CC2=C(C(=O)C1=O)c1[nH]ncc1C(C)(C)O2
InChIKey: SFAYJQHFCNNGOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor transfected in HEK293 cells after 90 mins by liquid scintillation spectrophotometry
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 356.47, ALogP 4.46, HBA 4, HBD 1, PSA 72.05, QED 0.46
Compound (SMILES): CCCCCCC(C)(C)C1=CC2=C(C(=O)C1=O)c1nn(C)cc1C(C)(C)O2
InChIKey: QIFMCIHXGQBWJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor transfected in HEK293 cells after 90 mins by liquid scintillation spectrophotometry
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.49, ALogP 4.47, HBA 5, HBD 0, PSA 61.19, QED 0.42
Compound (SMILES): CCCCCCC(C)(C)C1=CC2=C(C(=O)C1=O)c1c(cnn1CC)C(C)(C)O2
InChIKey: RKOHQJAHFFSOSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor transfected in HEK293 cells after 90 mins by liquid scintillation spectrophotometry
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.52, ALogP 4.95, HBA 5, HBD 0, PSA 61.19, QED 0.38
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCCC1CCCCC1
InChIKey: ZEUXTNXHBYCGIB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent labeled NOXA peptide from recombinant MCL1 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 299.41, ALogP 5.16, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): O=C(O)c1[nH]c2c(-c3ccccc3)cccc2c1CCCOc1cccc2ccccc12
InChIKey: KTRRVUAMYYAKSN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.5, ALogP 6.7, HBA 2, HBD 2, PSA 62.32, QED 0.29
Compound (SMILES): Cc1cc(OCCCN2CCC[C@H]2C)ccc1C1=NNC(=O)C2CC12
InChIKey: GFWKEDVJXFUFFR-RWBZWWBESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 341.46, ALogP 2.72, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): Cc1cc(OCCCN2CCC[C@@H]2C)ccc1C1=NNC(=O)C2CC12
InChIKey: GFWKEDVJXFUFFR-NNGSBXSVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 341.46, ALogP 2.72, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): Cc1cc(OCCCN2CCCCC2)ccc1C1=NNC(=O)C2CC12
InChIKey: GMWQPCQKDGDGCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 341.46, ALogP 2.72, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@@H]3C[C@H]23)cc1
InChIKey: FJHKZEVPGYADEG-XOKHGSTOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@H]3C[C@@H]23)cc1
InChIKey: FJHKZEVPGYADEG-XYPHTWIQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIKey: YXFMHHXNIYGNKK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 435.52, ALogP 7.01, HBA 2, HBD 2, PSA 62.32, QED 0.27
Compound (SMILES): Cc1cccc(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c1
InChIKey: ODUPCPNFTKYSCI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 435.52, ALogP 7.01, HBA 2, HBD 2, PSA 62.32, QED 0.27
Compound (SMILES): Cc1ccc(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)cc1
InChIKey: KSYDLXJTLGBEDR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.52, ALogP 7.01, HBA 2, HBD 2, PSA 62.32, QED 0.27
Compound (SMILES): Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: ZFODCXXHTZVRJL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 548.68, ALogP 6.81, HBA 5, HBD 1, PSA 63.93, QED 0.19
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCO
InChIKey: VNPQQNNCMGXCNB-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Displacement of probe S1 from recombinant human serum albumin domain 3 after 5 mins by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 219.24, ALogP 1.79, HBA 2, HBD 3, PSA 73.32, QED 0.73
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: CQDRSEXLCHYADG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 566.7, ALogP 5.85, HBA 7, HBD 1, PSA 81.75, QED 0.21
Compound (SMILES): Cc1nn(C)c(COc2ccccc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: BICFZVJFUDVOCT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 658.8, ALogP 7.12, HBA 8, HBD 1, PSA 90.98, QED 0.13
Compound (SMILES): CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(C)nn(C)c3COc3ccc(N4CCNCC4)cc3)c2n1CCN1CCOCC1
InChIKey: ROIUCPMHEWDTOL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 770.97, ALogP 7.01, HBA 11, HBD 1, PSA 95.25, QED 0.09
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3c(-c4cccc5c(CCCOc6cccc7ccccc67)c(C(=O)O)n(CCN6CCOCC6)c45)c(C)nn3C)cc2)CC1
InChIKey: MSMXIHTVBMZGMZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 784.96, ALogP 6.79, HBA 10, HBD 1, PSA 114.53, QED 0.12
Compound (SMILES): Cc1nn(C)c(COc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: BDLPHNFWEAROFL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 821.01, ALogP 6.21, HBA 11, HBD 1, PSA 131.6, QED 0.12
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(OCc3c(-c4cccc5c(CCCOc6cccc7ccccc67)c(C(=O)O)n(CCN6CCOCC6)c45)c(C)nn3C)cc2)CC1
InChIKey: NIASFYVUSHCJAL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 835.04, ALogP 6.6, HBA 11, HBD 1, PSA 131.6, QED 0.11
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccc(OCc3c(-c4cccc5c(CCCOc6cccc7ccccc67)c(C(=O)O)n(CCN6CCOCC6)c45)c(C)nn3C)cc2)CC1
InChIKey: WQKFREHFWILTPV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 849.07, ALogP 6.99, HBA 11, HBD 1, PSA 131.6, QED 0.1
Compound (SMILES): Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: XMVAWGSQPHFXKU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 850.05, ALogP 6.05, HBA 11, HBD 1, PSA 134.84, QED 0.11
Compound (SMILES): Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N4CCOCC4)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: VCBMQTXOOQJRBY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 892.09, ALogP 5.82, HBA 12, HBD 1, PSA 144.07, QED 0.12
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3nn(C)c(C)c3-c3cccc4c(CCCOc5cccc6ccccc56)c(C(=O)O)n(Cc5cccnc5)c34)cc2)CC1
InChIKey: VKKQBUSCPZGZBT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 762.91, ALogP 7.9, HBA 9, HBD 1, PSA 114.95, QED 0.12
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCO/N=C(/c2ccccc2)c2ccccn2)C1
InChIKey: BTSKYTGWHMQLHC-LLWUOSFCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: Inhibition of rat brain synaptosomes GAT1 assessed as inhibition of [3H]GABA uptake by liquid scintillation counting
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 353.42, ALogP 2.65, HBA 5, HBD 1, PSA 75.02, QED 0.47
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(F)cc2)CCC2(CCNCC2)C1
InChIKey: QHIZCDREFZNGBI-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 356.42, ALogP 1.4, HBA 5, HBD 3, PSA 95.5, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCC3(CCNCC3)C2)cc1
InChIKey: RZQCWUNWENLXFE-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 368.46, ALogP 1.27, HBA 6, HBD 3, PSA 104.73, QED 0.55
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: GHWPTWVNZOSEBR-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.55, ALogP 3.06, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): COc1ccc(Oc2cccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)c2)cc1
InChIKey: GCMYZCWWNHCRJP-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.55, ALogP 3.06, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): COc1ccc(Oc2ccccc2S(=O)(=O)C2(C(=O)NO)CCC3(CCNCC3)C2)cc1
InChIKey: JONRIZRYNPVHFC-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 460.55, ALogP 3.06, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: PJTIDEQBVYCKIC-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.52, ALogP 3.95, HBA 7, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: MVYFKOXRGAPNAN-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 528.55, ALogP 3.74, HBA 7, HBD 3, PSA 113.96, QED 0.37
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(NCc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: LSKFDQCNRGUBOL-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 527.57, ALogP 3.77, HBA 7, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: BJBBGWSFUXQTAD-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.55, ALogP 3.36, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: XGAABSVAAOEGKA-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 486.63, ALogP 4.35, HBA 6, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: JVKDGTTXLCSABF-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.53, ALogP 3.65, HBA 7, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: ZUZGJCNWNOCKEB-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 487.58, ALogP 2.41, HBA 7, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): O=C(c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1)N1CCCC1
InChIKey: CQORHEXIKLKTGU-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 527.64, ALogP 3.29, HBA 7, HBD 3, PSA 125.04, QED 0.39
Compound (SMILES): CN(C)Cc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: CPHDTZDAGOQCET-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 487.62, ALogP 3.11, HBA 7, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cn1
InChIKey: LTJSRJHCFOHUDW-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 461.54, ALogP 2.45, HBA 8, HBD 3, PSA 126.85, QED 0.44
Compound (SMILES): COc1cccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)c1
InChIKey: FIQXBPSAOMLPLJ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.55, ALogP 3.06, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): COc1ccccc1Oc1ccc(S(=O)(=O)C2(C(=O)NO)CCC3(CCNCC3)C2)cc1
InChIKey: VPRBKPRUOSPYMW-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 460.55, ALogP 3.06, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): CNC(=O)c1cccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)c1
InChIKey: BXWCXHOLABLTBZ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 487.58, ALogP 2.41, HBA 7, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): CNC(=O)c1ccccc1Oc1ccc(S(=O)(=O)C2(C(=O)NO)CCC3(CCNCC3)C2)cc1
InChIKey: MCNYTLRBBWYLSQ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 487.58, ALogP 2.41, HBA 7, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1OC
InChIKey: WQJPTWWOCNRCBI-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 517.6, ALogP 2.42, HBA 8, HBD 4, PSA 143.06, QED 0.32
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCC2(CCNCC2)C1
InChIKey: RCSJFBBGCSVIIU-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 444.55, ALogP 2.84, HBA 6, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): CNC(=O)c1ccc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: NKVXPWMSTSLIPX-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 501.61, ALogP 2.2, HBA 7, HBD 4, PSA 133.83, QED 0.34
Compound (SMILES): O=C1CCCN1CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCC3(CCNCC3)C2)cc1
InChIKey: MFBLVISEWUOWKU-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 465.57, ALogP 1.26, HBA 7, HBD 3, PSA 125.04, QED 0.41
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)c(Cl)c2)CCC2(CCNCC2)C1
InChIKey: MKCKIGOKGYMJOH-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 548.97, ALogP 4.6, HBA 7, HBD 3, PSA 113.96, QED 0.36
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCN(C)CC4)C3)cc2)cc1
InChIKey: ZQKGUWOTJVDTGX-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 474.58, ALogP 3.4, HBA 7, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCN(CCC(F)(F)F)CC4)C3)cc2)cc1
InChIKey: VUEMJXMTPAGVNJ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 556.6, ALogP 4.72, HBA 7, HBD 2, PSA 105.17, QED 0.36
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCN(C(C)=O)CC4)C3)cc2)cc1
InChIKey: DYBVZAZWVGRLPI-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 502.59, ALogP 3.32, HBA 7, HBD 2, PSA 122.24, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: AYPBWVMVAOAQCE-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.56, ALogP 2.49, HBA 8, HBD 3, PSA 131.03, QED 0.24
Compound (SMILES): CNC(=O)c1ccc(C(=O)Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: FNFHIYYWCVXHOL-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 515.59, ALogP 1.84, HBA 8, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)[C@@]3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: ZUZGJCNWNOCKEB-DEOSSOPVSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 487.58, ALogP 2.41, HBA 7, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)[C@]3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: ZUZGJCNWNOCKEB-XMMPIXPASA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.58, ALogP 2.41, HBA 7, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(OC(F)(F)F)cc4)nc3c2)c(C(F)F)n1
InChIKey: UDMSNYGPWRZYKM-UHFFFAOYSA-N
Target: Succinate-ubiquinone oxidoreductase (PROTEIN COMPLEX), Sus scrofa
UniProt: D0VWV4
Assay: Non-competitive inhibition of porcine heart SQR in SCR complex with respect to DCIP substrate at 23 degC by double-reciprocal plot
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.43, ALogP 5.94, HBA 7, HBD 1, PSA 82.18, QED 0.25
Compound (SMILES): O=C(CCCN1C(=O)CCC1=O)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: YNPIHUCSNOCSLE-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli BL21 DE3 after 4 to 6 hrs by GFP reporter gene assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 597.22, ALogP 3.88, HBA 7, HBD 1, PSA 135.92, QED 0.15
Compound (SMILES): O=C(Cc1cc(Br)cc(Br)c1OC(=O)CCN1C(=O)CCC1=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: JGDCTTBORVVAHJ-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli BL21 DE3 after 4 to 6 hrs by GFP reporter gene assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 583.19, ALogP 3.75, HBA 7, HBD 1, PSA 135.92, QED 0.16
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-ZNBHNGSHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 42650 nM (pChEMBL 4.369999885559082)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-ZPMIJRNTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 32020 nM (pChEMBL 4.5)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-SJUVJREQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-BAUONJEJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: QZCMROJSSNRQQT-UJWBSGRQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis
Measurement: IC50 = 1352 nM (pChEMBL 5.869999885559082)
Descriptors: MW 746.87, ALogP 1.61, HBA 6, HBD 9, PSA 244.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: QQUKFDYXKAFEKI-UJWBSGRQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 764.86, ALogP 1.75, HBA 6, HBD 9, PSA 244.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccc(Br)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: OHCPZTLEXGQYJG-UJWBSGRQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 825.77, ALogP 2.37, HBA 6, HBD 9, PSA 244.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1Cc2ccccc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: MNSNXOUQPSOGHN-ZWDYZTTJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 707.84, ALogP 1.13, HBA 6, HBD 8, PSA 228.39, QED 0.05
Compound (SMILES): CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: BVHVEJVRGYHQTC-XFTNXAEASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 698.79, ALogP -0.82, HBA 9, HBD 8, PSA 259.1, QED 0.04
Compound (SMILES): CCCCCn1cc2c(=O)[nH]nc-2c2ccccc21
InChIKey: DEHBFUILWRDWEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 255.32, ALogP 3.02, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): CCCCCn1c(-c2ccccc2)c2c(=O)[nH]nc-2c2ccccc21
InChIKey: QCTSQCFRTLMKRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 331.42, ALogP 4.69, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): CCCCCn1c(-c2ccccc2)c2c(=O)n(-c3ccccc3)nc-2c2ccccc21
InChIKey: UPYMWORQWAXUNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 407.52, ALogP 6.15, HBA 4, HBD 0, PSA 39.82, QED 0.32
Compound (SMILES): CCCCCn1c(-c2ccccc2)c2c(=O)n(-c3ccc(OC)cc3)nc-2c2ccccc21
InChIKey: SSBJYZUPLXZVNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 437.54, ALogP 6.16, HBA 5, HBD 0, PSA 49.05, QED 0.29
Compound (SMILES): CCCCCn1c(-c2ccccc2)c2c(=O)n(-c3cccc(C(F)(F)F)c3)nc-2c2ccccc21
InChIKey: KEAPCMDIGHYUJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 475.51, ALogP 7.17, HBA 4, HBD 0, PSA 39.82, QED 0.24
Compound (SMILES): CCCCCn1cc2c(=O)n(-c3ccccc3)nc-2c2ccccc21
InChIKey: LJQNMJHFTQGVGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 331.42, ALogP 4.48, HBA 4, HBD 0, PSA 39.82, QED 0.51
Compound (SMILES): CCCCCn1cc2c(=O)n(-c3ccc(OC)cc3)nc-2c2ccccc21
InChIKey: JFPKMXUQDQYGSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 361.44, ALogP 4.49, HBA 5, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): CCCCCn1cc2c(=O)n(-c3cccc(C(F)(F)F)c3)nc-2c2ccccc21
InChIKey: VFJZDIRZVHSZCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 399.42, ALogP 5.5, HBA 4, HBD 0, PSA 39.82, QED 0.42
Compound (SMILES): CCCCCn1cc2c(=O)n(C3CCCCC3)nc-2c2ccccc21
InChIKey: NYCQKVYRXZMKRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 337.47, ALogP 5, HBA 4, HBD 0, PSA 39.82, QED 0.61
Compound (SMILES): CCCCCn1c(-c2ccccc2)c2c(=O)n(Cc3ccccc3)nc-2c2ccccc21
InChIKey: CQPPNALQBNMXOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 421.54, ALogP 6.21, HBA 4, HBD 0, PSA 39.82, QED 0.29
Compound (SMILES): CCCCCn1c(-c2ccccc2)c2c(=O)n(CCCc3ccccc3)nc-2c2ccccc21
InChIKey: VVGRVXLDVURROA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 449.6, ALogP 6.79, HBA 4, HBD 0, PSA 39.82, QED 0.23
Compound (SMILES): CCCCCn1cc2c(=O)n(Cc3ccccc3)nc-2c2ccccc21
InChIKey: RNJBGGHADWQYKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 345.45, ALogP 4.54, HBA 4, HBD 0, PSA 39.82, QED 0.48
Compound (SMILES): CCCCCn1cc2c(=O)n(CCCc3ccccc3)nc-2c2ccccc21
InChIKey: IUPLKYNLPBIJLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 373.5, ALogP 5.13, HBA 4, HBD 0, PSA 39.82, QED 0.4
Compound (SMILES): CCCCCn1nc2c3ccccc3n(CCCCC)cc-2c1=O
InChIKey: AWECDMXIYDDBJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 325.46, ALogP 4.68, HBA 4, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): CCCCCCn1nc2c3ccccc3n(CCCCC)cc-2c1=O
InChIKey: MZGZEDAVTPZWOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 339.48, ALogP 5.07, HBA 4, HBD 0, PSA 39.82, QED 0.51
Compound (SMILES): CCCCCn1cc2c(=O)n(CC3CC3)nc-2c2ccccc21
InChIKey: QYKFRSKQKNACOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 309.41, ALogP 3.9, HBA 4, HBD 0, PSA 39.82, QED 0.65
Compound (SMILES): CCCCCn1cc2c(=O)n(CC3CCCCC3)nc-2c2ccccc21
InChIKey: YVDKLCHAUFGVMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 351.49, ALogP 5.07, HBA 4, HBD 0, PSA 39.82, QED 0.58
Compound (SMILES): CCCCCn1cc2c(=O)n(CCC3CCCCC3)nc-2c2ccccc21
InChIKey: MPTQSKVDQGUFJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.52, ALogP 5.46, HBA 4, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): CCCCCn1cc2c(=O)n(CC34CC5CC(CC(C5)C3)C4)nc-2c2ccccc21
InChIKey: HPBXVJLLAUTLBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 403.57, ALogP 5.71, HBA 4, HBD 0, PSA 39.82, QED 0.49
Compound (SMILES): CCCCCn1cc2c(=O)n(CCC34CC5CC(CC(C5)C3)C4)nc-2c2ccccc21
InChIKey: MEMYCONPATVETI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 417.6, ALogP 6.1, HBA 4, HBD 0, PSA 39.82, QED 0.44
Compound (SMILES): C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: XHCSBQBBGNQINS-DOTOQJQBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human D1 receptor stably expressed in HEK293 cells assessed as potentiation of EC20 dopamine-induced cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.41, ALogP 4.75, HBA 3, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): C[C@H]1c2cccc(C(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: CWRORBWPLQQFMX-UONOGXRCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: Positive allosteric modulation of mouse D1R expressed in HEK293 cells assessed as increase in dopamine-induced cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 422.35, ALogP 4.27, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): Cn1cc(-c2cn(C)c3ccc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc23)cn1
InChIKey: JTIOFEOXCFFWJI-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 415.5, ALogP 4.06, HBA 6, HBD 2, PSA 73.11, QED 0.52
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Nc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: YGOVBZXRSHMSPD-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 401.51, ALogP 4.6, HBA 5, HBD 3, PSA 81.88, QED 0.56
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(N(C)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: UCZWHTSRFTVJRI-QHCPKHFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.54, ALogP 4.63, HBA 5, HBD 2, PSA 73.09, QED 0.62
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Sc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: LXYZIFXILNIABT-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 418.57, ALogP 5.01, HBA 5, HBD 2, PSA 69.85, QED 0.59
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(S(=O)(=O)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: VTMZMKMCPQYOPV-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 450.56, ALogP 3.69, HBA 6, HBD 2, PSA 103.99, QED 0.6
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Cc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: KFEALFUIWDTBKJ-QHCPKHFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 400.53, ALogP 4.45, HBA 4, HBD 2, PSA 69.85, QED 0.64
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccccc3)no2)cc1
InChIKey: UYCSTQIXZLGKEN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 399.45, ALogP 3.86, HBA 6, HBD 3, PSA 106.07, QED 0.41
Compound (SMILES): Cc1ccc(-c2noc(CNCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: NHLUFPGZCQCLFT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 413.48, ALogP 4.17, HBA 6, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): COc1ccc(-c2noc(CNCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: OEIWOBHSMWRABY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.48, ALogP 3.87, HBA 7, HBD 3, PSA 115.3, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIKey: LJBUMSGFXZINOC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 467.45, ALogP 4.88, HBA 6, HBD 3, PSA 106.07, QED 0.33