lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: OAVBZAVCCFWUSH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.48, ALogP 5.27, HBA 4, HBD 2, PSA 77.24, QED 0.48
Compound (SMILES): c1ccc(CCCNCCCCNCCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: DKFCKRNSTGLFQA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 416.61, ALogP 5.38, HBA 3, HBD 2, PSA 33.29, QED 0.33
Compound (SMILES): N#CC(CCCN1CCC(O)(c2cccnc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: TWGVPKFEWVMONC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 411.55, ALogP 4.66, HBA 4, HBD 1, PSA 60.15, QED 0.61
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc3ccccc3c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: CTEBIEGHNJYKDL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 460.62, ALogP 6.41, HBA 3, HBD 1, PSA 47.26, QED 0.35
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2C[S+]([O-])c2ccccc21
InChIKey: LAVGUXVQFRRLRA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 505.08, ALogP 5.53, HBA 4, HBD 1, PSA 70.32, QED 0.46
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2CSc2ccccc21
InChIKey: QULYQCVOPXIDGN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.08, ALogP 6.52, HBA 4, HBD 1, PSA 47.26, QED 0.44
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccc(Br)cc3)CC2)c2ccccc2CSc2ccccc21
InChIKey: XJLAHAKPPWTBRW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 533.54, ALogP 6.63, HBA 4, HBD 1, PSA 47.26, QED 0.4
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccccc2CSc2ccccc21
InChIKey: VTHWQYXBJYENPF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 557.08, ALogP 7.54, HBA 4, HBD 1, PSA 47.26, QED 0.35
Compound (SMILES): CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1
InChIKey: MGVRNMUKTZOQOW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 275.22, ALogP 3.03, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CCN(CC)CCN(C)CCc1ccc(Cl)c(Cl)c1
InChIKey: ZYPGNXDQORXUEH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 303.28, ALogP 3.81, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): C[C@H](CN1CCCC1)N(C)CCc1ccc(Cl)c(Cl)c1
InChIKey: DBYCCKZCPWSDEM-CYBMUJFWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 315.29, ALogP 3.95, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(Cl)C(=O)OC1)C2=O
InChIKey: IXXXHSUZOMBXIY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 401.82, ALogP 1.94, HBA 7, HBD 0, PSA 99.21, QED 0.69
Compound (SMILES): Nc1ccnc2ccc(NC(=O)c3ccccc3COc3ccc(Cl)cc3)cc12
InChIKey: LGBRWRDQRLXJGW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 403.87, ALogP 5.3, HBA 4, HBD 2, PSA 77.24, QED 0.47
Compound (SMILES): S=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccccn1)NCCCn1ccnc1
InChIKey: LKDFKUICAVMRIZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 491.49, ALogP 4.93, HBA 5, HBD 2, PSA 58.01, QED 0.28
Compound (SMILES): S=C(NCCCCN(Cc1ccc(Br)cc1)c1ccccn1)NCCCn1ccnc1
InChIKey: WRTYQXXLXRUQCR-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at sst2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 501.5, ALogP 4.38, HBA 5, HBD 2, PSA 58.01, QED 0.28
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n(C)c3ccccc13)C2=O
InChIKey: MQAMJBWHBAKNTI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 442.49, ALogP 2.85, HBA 7, HBD 0, PSA 94.91, QED 0.6
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=CC(=O)OC1)C2=O
InChIKey: KGKVBHYSHDBTAS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 367.38, ALogP 1.38, HBA 7, HBD 0, PSA 99.21, QED 0.72
Compound (SMILES): N#CC(CCCN1CCC(O)(c2cccs2)CC1)(c1ccccc1)c1ccccc1
InChIKey: AMWWMOSIDFEYQX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 416.59, ALogP 5.32, HBA 4, HBD 1, PSA 47.26, QED 0.57
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@@H](C)CN1
InChIKey: GFDDXUQTWACMNH-KGLIPLIRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 232.37, ALogP 2.3, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): S=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCc1c[nH]cn1
InChIKey: JVUDMRCWRBXJRH-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): Cc1ccc(-c2c(C)cccc2C(=O)Nc2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc1
InChIKey: UZHHQLXSRNDLIY-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 496.63, ALogP 5.67, HBA 3, HBD 2, PSA 75.27, QED 0.36
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
InChIKey: FTOFUXGQJCLRCU-UOXQYSJJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 705.97, ALogP 4.74, HBA 8, HBD 4, PSA 144.75, QED 0.14
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCCN(C)C)Cc1ccccc1
InChIKey: WJZUWJNVPZQSMP-AJISXOSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 685.98, ALogP 4.05, HBA 8, HBD 4, PSA 135.1, QED 0.17
Compound (SMILES): CC(=O)Nc1c(O)ncc(C)c1Sc1cc(C)cc(C)c1
InChIKey: FATTXJGHNGENGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (RT)
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 302.4, ALogP 3.82, HBA 4, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
InChIKey: OSDSLNPPYDCJQQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 403.35, ALogP 5.36, HBA 3, HBD 1, PSA 47.26, QED 0.71
Compound (SMILES): S=C(NCCCN(Cc1ccc(Br)cc1)c1ccccn1)NCCCn1ccnc1
InChIKey: XDXITHMQDDABKG-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 487.47, ALogP 3.99, HBA 5, HBD 2, PSA 58.01, QED 0.32
Compound (SMILES): S=C(NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCCn1ccnc1
InChIKey: QIULUWOUGSWFIR-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 556.36, ALogP 5.3, HBA 5, HBD 2, PSA 58.01, QED 0.25
Compound (SMILES): CCN(CC)CCc1c[nH]c2cccc(O)c12
InChIKey: OHHYMKDBKJPILO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 232.33, ALogP 2.76, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CCN(CC)CCc1c[nH]c2cc(F)ccc12
InChIKey: RPWUTEXLVPDNEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 234.32, ALogP 3.19, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccccc12
InChIKey: LSSUMOWDTKZHHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 216.33, ALogP 3.05, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): COc1ccc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)ccc2c1
InChIKey: CAPHKGWOFMJODY-AUWJEWJLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated in vitro for the inhibition of Aldose reductase.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 359.43, ALogP 3.13, HBA 5, HBD 1, PSA 66.84, QED 0.67
Compound (SMILES): c1ccc(CCCN2CCNCC2)cc1
InChIKey: LOJCUYCKDGYLJH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.32, ALogP 1.52, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1C/C=C/c1ccccc1
InChIKey: PAMWYTGSEASMOS-GOHAXOGJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 476.61, ALogP 6.18, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): S=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCCc1c[nH]cn1
InChIKey: NVCYUUAACPZSFA-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 570.39, ALogP 5.76, HBA 4, HBD 3, PSA 68.87, QED 0.19
Compound (SMILES): C[N+]1(CCCC(C#N)(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)cc2)CC1.[I-]
InChIKey: XVQBVFCRMDBRRL-UHFFFAOYSA-M
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.04, ALogP 6.06, HBA 2, HBD 1, PSA 44.02, QED 0.44
Compound (SMILES): COc1cc(/C=C(/C#N)C(N)=O)cc(CSCc2ccc(Cl)cc2)c1O
InChIKey: LSTSYXGQPRASQW-NSIKDUERSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor (EGFR)
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.88, ALogP 3.88, HBA 5, HBD 2, PSA 96.34, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)c1-c1ccc(C#N)cc1
InChIKey: MEICPLZXVLQHSW-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 507.62, ALogP 5.23, HBA 4, HBD 2, PSA 99.06, QED 0.37
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3CCCc3ccccc3)ccc2n1
InChIKey: GDSFRBOVQXWMPR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 121.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.51, ALogP 5.55, HBA 3, HBD 2, PSA 68.01, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CNC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: MKPGJCFULHSGDD-YAYFWMKNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1603.29
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1
InChIKey: OGCVGDHZGSQWQR-YVNNRUMDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 671.95, ALogP 3.66, HBA 8, HBD 4, PSA 135.1, QED 0.18
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: LTZHSBVHIKMMIM-GZHXFNRCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 355.43, ALogP 4.43, HBA 5, HBD 1, PSA 68.12, QED 0.61
Compound (SMILES): c1ccc(CCCN2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: NTNUZVAWJJOFJL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 322.5, ALogP 3.87, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1F
InChIKey: MDJMIGNIFRZFMQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 386.9, ALogP 4.85, HBA 3, HBD 1, PSA 47.26, QED 0.77
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: OKCUPCAWJLNYJG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 386.9, ALogP 4.85, HBA 3, HBD 1, PSA 47.26, QED 0.77
Compound (SMILES): CN(CCc1cccc(Cl)c1)CCN1CCCC1
InChIKey: QVJINWATNLFUKY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 266.82, ALogP 2.91, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCCCC1
InChIKey: UPBDZILZTPVMPX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 329.32, ALogP 4.34, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCCC1
InChIKey: DIQGETYKBHZBFV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 315.29, ALogP 3.95, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): COc1cc2ccccc2cc1/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIKey: MNBVQOJQBVDYIF-ZSOIEALJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated in vitro for the inhibition of Aldose reductase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.43, ALogP 3.13, HBA 5, HBD 1, PSA 66.84, QED 0.67
Compound (SMILES): S=C(NCCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCCc1c[nH]cn1
InChIKey: YZOMBPDHOVUNRI-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 584.41, ALogP 6.15, HBA 4, HBD 3, PSA 68.87, QED 0.17
Compound (SMILES): C[N+]1(CCCC(C#N)c2ccc3ccccc3c2)CCC(O)(c2ccc(Cl)cc2)CC1.[I-]
InChIKey: FRCNNIVVHPUQDZ-UHFFFAOYSA-M
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 434, ALogP 6.01, HBA 2, HBD 1, PSA 44.02, QED 0.48
Compound (SMILES): COCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: GBOVHHNOKBBNPT-QCZWDIFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 658.91, ALogP 3.75, HBA 8, HBD 4, PSA 141.09, QED 0.18
Compound (SMILES): CCOC(=O)C1=C(c2ccc(C)cc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: HXYNKYIBOAOJHS-DBIFVHOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 431.53, ALogP 5.88, HBA 5, HBD 1, PSA 68.12, QED 0.44
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)c1-c1ccc(Cl)cc1
InChIKey: KAVUYBYDHINKNE-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 517.05, ALogP 6.01, HBA 3, HBD 2, PSA 75.27, QED 0.33
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3-c3ccccc3)ccc2n1
InChIKey: NJJYCHUUOLHVET-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 369.3 nM (pChEMBL 6.429999828338623)
Descriptors: MW 353.43, ALogP 5.04, HBA 3, HBD 2, PSA 68.01, QED 0.54
Compound (SMILES): Cc1cc2ccc(NC(=O)c3ccccc3COc3ccc(Cl)cc3)cc2c(N)n1
InChIKey: KDWBVFKRIZXKBI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 417.9, ALogP 5.61, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): C[C@H](CS[C@@H](CCc1ccccc1C(=O)c1ccccc1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIKey: SYGSTFVYDHCCKQ-RTBCPWMPSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity against binding of [3H]LTD4 to Cysteinyl leukotriene D4 receptor in guinea pig lung membranes
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 606.19, ALogP 9.42, HBA 4, HBD 1, PSA 67.26, QED 0.14
Compound (SMILES): O=C(NCCCc1c[nH]cn1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: MROIMDQJEATEJZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 526.27, ALogP 4.81, HBA 4, HBD 3, PSA 85.94, QED 0.33
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Br)cc1)c1ccccn1
InChIKey: RNZMLIKROZUKPH-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.47, ALogP 4.06, HBA 4, HBD 3, PSA 68.87, QED 0.28
Compound (SMILES): CCCn1c(=O)c2nc(C(c3ccccc3)c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: BTWZNALORKFXAY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 402.5, ALogP 3.89, HBA 5, HBD 1, PSA 72.68, QED 0.51
Compound (SMILES): CN(CCN1CCCC1)Cc1ccc(Cl)c(Cl)c1
InChIKey: FVDIBFWPKYGJJP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 287.23, ALogP 3.52, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CCCn1c(=O)c2nc(C(CC)Oc3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: WJLDORKPWRJJQU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.45, ALogP 3.24, HBA 6, HBD 1, PSA 81.91, QED 0.66
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(Cc3ccccc3)C(=O)OC1C)C2=O
InChIKey: OMWAQNFPRMCHIQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 471.53, ALogP 3.38, HBA 7, HBD 0, PSA 99.21, QED 0.57
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=CC(=O)N(Cc3ccccc3)C1)C2=O
InChIKey: BTDLWWFNSAJLAI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 456.52, ALogP 2.86, HBA 6, HBD 0, PSA 93.22, QED 0.64
Compound (SMILES): CC(C)Nc1ccc(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: ZCPXZBSZFSAVGC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against recombinant human coagulation factor VII
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 476.54, ALogP 2.22, HBA 7, HBD 6, PSA 176.32, QED 0.16
Compound (SMILES): I.N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: MGOBTWXFFWOHAP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 418.97, ALogP 5.86, HBA 3, HBD 1, PSA 47.26, QED 0.54
Compound (SMILES): Fc1ccc(C(OCCN2CCC[C@H]2CNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: RNMMMKSJGRTVQB-NDEPHWFRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 464.6, ALogP 5.76, HBA 3, HBD 1, PSA 24.5, QED 0.35
Compound (SMILES): Cn1c(-c2ccncc2)c(-c2ccc(F)cc2)c2ncccc21
InChIKey: SVHIOPOOPNXCLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 303.34, ALogP 4.44, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2CSc2ccccc21
InChIKey: NUJJYZALQUTYDX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 522.64, ALogP 6.88, HBA 4, HBD 1, PSA 47.26, QED 0.4
Compound (SMILES): Cc1cc(C)c(NC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)c(C)c1
InChIKey: ZOYSLPZNUAYMBX-OVCLIPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor (EGFR)
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 322.36, ALogP 3.57, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1OC
InChIKey: OGMGJMNDWROISI-ILUCRQKDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.53, ALogP 5.58, HBA 6, HBD 1, PSA 77.35, QED 0.42
Compound (SMILES): CC(C)(C)Oc1cc(/C=C(\C#N)C(=N)S)cc(C(C)(C)C)c1O
InChIKey: GJYLOJOXXIEPDN-KPKJPENVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.47, ALogP 4.68, HBA 4, HBD 3, PSA 77.1, QED 0.33
Compound (SMILES): CC(=O)NCc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: VHIHFJYBFVXASL-PMCKNQAMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1645.33
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(Cc2ccccc2)n1
InChIKey: FIHZNFAKBXOOND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 527.67, ALogP 5.74, HBA 6, HBD 2, PSA 80.65, QED 0.31
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NNPGQYMXSXYOPB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 578.65, ALogP 6.77, HBA 4, HBD 0, PSA 24.94, QED 0.17
Compound (SMILES): CC1(c2cc(NC(=O)Nc3ccc(OCCN4CCOCC4)c4ccccc34)n(-c3ccccc3)n2)CCCCC1
InChIKey: FDNPZGWBZPSMAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 553.71, ALogP 6.6, HBA 6, HBD 2, PSA 80.65, QED 0.26
Compound (SMILES): COc1ccc(/C=C2/NC(=O)NC2=O)cc1OC
InChIKey: NKQBXYVAZTZVMV-VMPITWQZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.24, ALogP 0.88, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(N(CC/N=C(\S)NCCCc2c[nH]cn2)Cc2ccc(Cl)c(Cl)c2)nc1
InChIKey: YKUBAORRJVYOOP-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 508.44, ALogP 4.53, HBA 6, HBD 3, PSA 112.34, QED 0.09
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: ZGCGQHXDUDCCCX-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 542.33, ALogP 4.98, HBA 4, HBD 3, PSA 68.87, QED 0.25
Compound (SMILES): COc1cc2c(CCN(C)C)c[nH]c2cc1F
InChIKey: OYPGINCEFFIAET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 236.29, ALogP 2.42, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(OC)cc12
InChIKey: KGDVJQQWCDDEPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 246.35, ALogP 3.06, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): c1ccc([C@@]2(N3CCCCC3)C[C@H]3C[C@H]3C2)cc1
InChIKey: IQHBDLUJVLOBJA-SCAQPMJSSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its ability to displace [3H]TCP from PCP N-methyl-D-aspartate glutamate receptor in rat brain
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 241.38, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCn1c(=O)c2nc(C(C)N)[nH]c2n(CCC)c1=O
InChIKey: BNEBFYBXUAPCQU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 279.34, ALogP 0.73, HBA 6, HBD 2, PSA 98.7, QED 0.84
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(c3ccccc3)C(=O)OC1C)C2=O
InChIKey: OVWJJRKNGSBFAQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 457.5, ALogP 3.29, HBA 7, HBD 0, PSA 99.21, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc3ccccc3c2Br)C1=O
InChIKey: YJLGAPRLSFMKPS-GHXNOFRVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated in vitro for the inhibition of Aldose reductase.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 392.23, ALogP 3.72, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): COc1c(/C=C2\SC(=O)N(CC(=O)O)C2=O)ccc2ccccc12
InChIKey: IXLCKPXVBYMVBA-JYRVWZFOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated in vitro for the inhibition of Aldose reductase.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.36, ALogP 2.97, HBA 5, HBD 1, PSA 83.91, QED 0.86
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1CCCc1ccccc1
InChIKey: XFHMIYUKNNXRRC-FTJBHMTQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)cc(Cl)c4c(N)c3C(C1)C2
InChIKey: RSDNICWRHUAZOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 333.26, ALogP 5.51, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)NC(=O)CS3)CC1
InChIKey: QXTUOYRGOXEKPL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for its Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]dihydroalprenolol binding in rat heart; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.54, ALogP 2.3, HBA 7, HBD 2, PSA 74.27, QED 0.7
Compound (SMILES): COc1cc2ccccc2cc1/C=C1\SC(=O)N(CC(=O)O)C1=O
InChIKey: PBVRFFCQCOXYIV-ZSOIEALJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated in vitro for the inhibition of Aldose reductase.
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.36, ALogP 2.97, HBA 5, HBD 1, PSA 83.91, QED 0.86
Compound (SMILES): CC(C)Nc1ccc(-c2cc(N)cc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: RSRFHMTXQRECCQ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against recombinant human coagulation factor VII
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.54, ALogP 2.1, HBA 7, HBD 6, PSA 165.04, QED 0.18
Compound (SMILES): N#CCC(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: LVLOOFKQMMPSED-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 407.95, ALogP 4.78, HBA 4, HBD 1, PSA 71.05, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CCC(NS(C)(=O)=O)CC3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: IPKSAVBBDPQPEF-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 516.59, ALogP 5.73, HBA 3, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(c2ccoc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: NANOPLXYCXWAMA-HRIFHRACSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 407.47, ALogP 5.16, HBA 6, HBD 1, PSA 81.26, QED 0.51
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccnc1
InChIKey: FTXILANFHMOFMW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 369.9, ALogP 4.11, HBA 4, HBD 1, PSA 60.15, QED 0.83
Compound (SMILES): Fc1ccc(-c2c(-c3ccncc3)[nH]c3cccnc23)cc1
InChIKey: DPGNJQAIOXNWEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 289.31, ALogP 4.43, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Fc1ccc(-c2c(-c3ccncc3)n(CCN3CCCC3)c3cccnc23)cc1
InChIKey: FAZXNIJKIFOSSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 386.47, ALogP 5, HBA 4, HBD 0, PSA 33.95, QED 0.48
Compound (SMILES): CN(C)CCNCCc1ccc(Cl)c(Cl)c1
InChIKey: NKXIHNVTRPRYGU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 20.18 nM (pChEMBL 7.699999809265137)
Descriptors: MW 261.2, ALogP 2.69, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(C)C(=O)CCC1)C2=O
InChIKey: YWPPSRCEXQKFOB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 393.46, ALogP 2.96, HBA 6, HBD 0, PSA 89.98, QED 0.76
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3ccccc3n1)C2=O
InChIKey: WJKDDFQDTJPDGR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 429.45, ALogP 2.01, HBA 8, HBD 0, PSA 107.28, QED 0.61
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)C1CCCCC1
InChIKey: JMFSDHXFZZFQKE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.05, ALogP 6.45, HBA 3, HBD 1, PSA 47.26, QED 0.53
Compound (SMILES): CCC(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: OJXDWPYENNRUMU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 396.96, ALogP 5.28, HBA 3, HBD 1, PSA 47.26, QED 0.69
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2ccccc2O1
InChIKey: RJVGVBJTZKQZAY-DZGCQCFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 231.34, ALogP 2.86, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
InChIKey: BWEKAFCCTNIBFD-UONOGXRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(C2CCCCC2)n1
InChIKey: NKFKNLAAVAGPER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 519.69, ALogP 6.19, HBA 6, HBD 2, PSA 80.65, QED 0.39
Compound (SMILES): COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: LMELFXIYFQXJBB-URWDCWSASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 715.93, ALogP 3, HBA 9, HBD 5, PSA 175.34, QED 0.08
Compound (SMILES): CC(=O)c1cccc(CC[C@H](SC[C@@H](C)C(=O)O)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c1
InChIKey: NJRUAXOCISFQJD-UOMMWCHDSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity against binding of [3H]LTD4 to Cysteinyl leukotriene D4 receptor in guinea pig lung membranes
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 544.12, ALogP 8.39, HBA 4, HBD 1, PSA 67.26, QED 0.19
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)cc1
InChIKey: RCOGIBMVENMBNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 519.65, ALogP 7.29, HBA 5, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): Fc1ccc(-c2c(-c3ccncc3)n(CCN3CCCCC3)c3cccnc23)cc1
InChIKey: IAYFZPCPRAMGGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 400.5, ALogP 5.39, HBA 4, HBD 0, PSA 33.95, QED 0.45
Compound (SMILES): COc1c(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc2ccccc12
InChIKey: ATZPMUMDANJOTG-JYRVWZFOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated in vitro for the inhibition of Aldose reductase.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 359.43, ALogP 3.13, HBA 5, HBD 1, PSA 66.84, QED 0.67
Compound (SMILES): Oc1cccc(CCCNC[C@@H]2CCCN2CCOC(c2ccccc2)c2ccccc2)c1
InChIKey: HOPRSKLHOFECQR-MHZLTWQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.62, ALogP 5.19, HBA 4, HBD 2, PSA 44.73, QED 0.38
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=CC(=O)c3ccccc31)C2=O
InChIKey: UGGNOONTFRGJKI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 413.45, ALogP 3.17, HBA 6, HBD 0, PSA 89.98, QED 0.75
Compound (SMILES): Fc1ccc(-c2c(-c3ccncc3)n(CCN3CCOCC3)c3cccnc23)cc1
InChIKey: POSGPOILCJXRFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 402.47, ALogP 4.24, HBA 5, HBD 0, PSA 43.18, QED 0.5
Compound (SMILES): OCCn1c(-c2ccncc2)c(-c2ccc(F)cc2)c2ncccc21
InChIKey: XSXJOLWAPKFGRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 333.37, ALogP 3.9, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(CNS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1
InChIKey: WGCXUGFPWKBWOP-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.01, ALogP 4.83, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): COC(=O)NCC1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(Cl)cc3)cc2C1
InChIKey: HAQSIEIEPKZOHT-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 448.95, ALogP 5.64, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): COC(=O)NCC1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: QWPNUQHQVLSBQS-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 496.53, ALogP 6.31, HBA 3, HBD 2, PSA 67.43, QED 0.43