lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@H]1C(N)=O
InChIKey: SAERMKUGKADQHG-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC1C(N)=O
InChIKey: JUVXXGGZNUXNLD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 415.86, ALogP 3.23, HBA 6, HBD 2, PSA 93.37, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: NYFDCVWCYDTELB-GNEZGTDISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 564.75, ALogP 1.86, HBA 6, HBD 4, PSA 150.54, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(C)C
InChIKey: TYFTWYMXUWCOOB-YICLCXKGSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like proteasome activity of human 20S proteasome
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 618.77, ALogP 3.17, HBA 8, HBD 4, PSA 169, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: BPMUAMQLCMLJFZ-WEBJDVROSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 686.87, ALogP 3.62, HBA 8, HBD 4, PSA 169, QED 0.17
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMLJSDGQSNTHPG-WYLSNLDWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 910.04, ALogP 0.77, HBA 10, HBD 9, PSA 299.45, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: WUQZWLVEKPBGGU-WXIXLNPNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 578.78, ALogP 2.25, HBA 6, HBD 4, PSA 150.54, QED 0.24
Compound (SMILES): O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-QWDWZKMOSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: WUQZWLVEKPBGGU-KQPZPFLASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 578.78, ALogP 2.25, HBA 6, HBD 4, PSA 150.54, QED 0.24
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CCOCC3)ccc2c1)n1ccnc1)N(C)C
InChIKey: MLPHGOPXOJDNLS-JPYJTQIMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.54, ALogP 3.84, HBA 6, HBD 1, PSA 76.82, QED 0.58
Compound (SMILES): CCN(C)[C@H](C)[C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1
InChIKey: ZXPSJDOWBKNEAW-VGSWGCGISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 409.53, ALogP 4.46, HBA 5, HBD 1, PSA 67.59, QED 0.57
Compound (SMILES): CC(C)NC(=O)N(Cc1cc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)ccc1Cl)c1ccc(S(C)(=O)=O)cc1
InChIKey: UJFNOAVXTSKOEP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 628.22, ALogP 6.36, HBA 6, HBD 1, PSA 113.51, QED 0.24
Compound (SMILES): COC[C@H](NC(=O)[C@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1nnc(-c2ccccc2)o1
InChIKey: AMPCGUUFTINJFZ-DTXPUJKBSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like proteasome activity of human 20S proteasome
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 691.81, ALogP 3.45, HBA 10, HBD 3, PSA 178.82, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: HIMUOMBMABFMIW-VHISICEBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 658.84, ALogP 1.45, HBA 9, HBD 4, PSA 193.91, QED 0.19
Compound (SMILES): CCN(CC)[C@H](C)[C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1
InChIKey: ACFQJABFUNOOOS-JPYJTQIMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.56, ALogP 4.85, HBA 5, HBD 1, PSA 67.59, QED 0.51
Compound (SMILES): CC(C)(c1cc(-c2cccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: HGDWTVWVCTUICT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 522.65, ALogP 4.84, HBA 6, HBD 1, PSA 110.27, QED 0.39
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: OBKIBWWNAYXLEM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 522.65, ALogP 4.84, HBA 6, HBD 1, PSA 110.27, QED 0.39
Compound (SMILES): NC(=O)c1c[nH]c2ccccc12
InChIKey: LSGKMZLPZFPAIN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 160.18, ALogP 1.27, HBA 1, HBD 2, PSA 58.88, QED 0.65
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@@H]1C(N)=O
InChIKey: SAERMKUGKADQHG-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1C[C@H](OC)C[C@@H]1C(N)=O
InChIKey: YFQAPABPZZSLEM-FZKQIMNGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.91, ALogP 3.25, HBA 7, HBD 2, PSA 102.6, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: RKHSMIVCRGVSAI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 593.77, ALogP 5.71, HBA 6, HBD 1, PSA 113.51, QED 0.28
Compound (SMILES): CC(C)N(C)[C@H](C)[C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1
InChIKey: GVLPJHAOLSTQRA-JPYJTQIMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.56, ALogP 4.84, HBA 5, HBD 1, PSA 67.59, QED 0.53
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: PUBNSQFRKLLQSF-NWBPNMJXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC1R expressed in HEK293 cell
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 620.21, ALogP 4.45, HBA 5, HBD 2, PSA 67.92, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: AYWHETDHKQSQJT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP450 2C9
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 462.34, ALogP 6.49, HBA 3, HBD 1, PSA 51.46, QED 0.36
Compound (SMILES): O=C(O)c1cccc(-n2cccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: SMRMPFQENVWDPO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR
Measurement: Ki = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 403.87, ALogP 6.07, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)cc(=O)n2C
InChIKey: BWWACMBLBNGFJZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.5, ALogP 3.35, HBA 7, HBD 1, PSA 64.96, QED 0.68
Compound (SMILES): Cn1c(=O)cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(OC(F)F)ccc21
InChIKey: LZVOCVBJCLTFOL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.48, ALogP 3.95, HBA 7, HBD 1, PSA 64.96, QED 0.61
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc3nc(C4CCCCC4)nc2-3)cc1
InChIKey: RUJAVZASKOTMEL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 384.48, ALogP 5.69, HBA 4, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): CC(C)c1nc2[nH]c(-c3ccccc3)nc(-c3ccccc3)c-2n1
InChIKey: WOKKQPCDRVUEPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 314.39, ALogP 4.76, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): O=c1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1CC(F)(F)F
InChIKey: AIVCREQIHBXHNV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 494.9, ALogP 4.42, HBA 7, HBD 1, PSA 68.62, QED 0.57
Compound (SMILES): CCCCCn1c(=O)nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: VMFNUQHBZCMQRZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.01, ALogP 5.05, HBA 7, HBD 1, PSA 68.62, QED 0.45
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KJQHRGYUFQCLJG-ACEPAJJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 926.09, ALogP 1.45, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LTNSZIYAGMZDDY-QMXRFRSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 869.98, ALogP -0.06, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(C(C)(C)O)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DAHVRHNHMXYVKR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 684.88, ALogP 7.22, HBA 7, HBD 1, PSA 121.71, QED 0.17
Compound (SMILES): CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1cccnc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QIESARUEQVCDIR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 627.79, ALogP 6.39, HBA 7, HBD 0, PSA 114.37, QED 0.2
Compound (SMILES): Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NCc3nn[nH]n3)cc2)c(O)n1
InChIKey: AWYPXHGWECVZMX-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR Tfase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 479.42, ALogP 1.03, HBA 10, HBD 5, PSA 198.68, QED 0.3
Compound (SMILES): O=C(O[C@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: XFLTYUCKJRFDOU-UEKZKNBCSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 788.58, ALogP 0.7, HBA 22, HBD 13, PSA 377.42, QED 0.06
Compound (SMILES): C[C@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCCO)[C@H](O)C3)CCC[C@@]21C
InChIKey: MBXSPMOLIYZPJV-TXMAGGDZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Induction of differentiation of human HL60 promyelocytes to monocytes
Measurement: ED50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.7, ALogP 5.46, HBA 4, HBD 4, PSA 80.92, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C)CC3)cc2)c2ccccc2n1
InChIKey: YVFLHFYMDLEMFY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.55, ALogP 3.21, HBA 6, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: RBUVXLALMRWKQA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 476.58, ALogP 3.6, HBA 6, HBD 3, PSA 103.79, QED 0.34
Compound (SMILES): Cn1c(=O)cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(OC(F)(F)F)ccc21
InChIKey: FQKQTHDSMSDWPI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 475.47, ALogP 4.24, HBA 7, HBD 1, PSA 64.96, QED 0.6
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccccc1
InChIKey: JFKJLEGVSYQSFA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 502.01, ALogP 5.51, HBA 6, HBD 1, PSA 55.73, QED 0.38
Compound (SMILES): CCCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: ADROOOBIKREWPX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 490.6, ALogP 3.99, HBA 6, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccncc1
InChIKey: RMXXLBXAQDDMHW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 503, ALogP 4.9, HBA 7, HBD 1, PSA 68.62, QED 0.4
Compound (SMILES): C[C@@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCCO)[C@H](O)C3)CCC[C@@]21C
InChIKey: MBXSPMOLIYZPJV-YZCJTHPQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Induction of differentiation of human HL60 promyelocytes to monocytes
Measurement: ED50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 460.7, ALogP 5.46, HBA 4, HBD 4, PSA 80.92, QED 0.36
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CCC3)ccc2c1)n1ccnc1)N(C)C
InChIKey: WNMJTTIGNYLSJY-VGSWGCGISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 407.51, ALogP 4.21, HBA 5, HBD 1, PSA 67.59, QED 0.61
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c3nc(C4CCCC4)nc-3[nH]2)cc1
InChIKey: NDJOQVVSPLVIDN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 340.43, ALogP 5.3, HBA 3, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): CCS(=O)(=O)CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: CTANAKVMPKAIQD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 568.7, ALogP 3.02, HBA 8, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(N)=O)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: UTBNQNSSWODNLN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 368.46, ALogP 3.28, HBA 4, HBD 1, PSA 90.12, QED 0.77
Compound (SMILES): O=C(O)c1cccc(-c2cnccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: NYKCJKCMWGRQLF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 415.88, ALogP 6.35, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O
InChIKey: DOGIDQKFVLKMLQ-JTHVHQAWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta-5 subunit in HEK293 cells using Suc-LLVY-Glo as substrate incubated for 2 hrs prior to substrate addition measured after 10 mins by cell-based proteasome-Glo beta5 assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 554.73, ALogP 1.16, HBA 7, HBD 4, PSA 157.44, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCN(c2ccncc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: UZCUBOSCRIAKSH-NOZRDPDXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 492.62, ALogP 1.96, HBA 7, HBD 2, PSA 110.59, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: AMJZLJJCJXONIE-GGAORHGYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 486.01, ALogP 4.25, HBA 5, HBD 2, PSA 100.45, QED 0.47
Compound (SMILES): COc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC)c1
InChIKey: MPUREFBGFHHVBA-MDZDMXLPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.52, ALogP 6.17, HBA 3, HBD 1, PSA 38.69, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)(C)Nc1ccc(Cl)cc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: FNBOJIGEVFOKBR-PKTZIBPZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 485.03, ALogP 4.29, HBA 5, HBD 3, PSA 103.25, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: CTWMOHWXXKFQHS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 417.89, ALogP 6.38, HBA 3, HBD 1, PSA 51.46, QED 0.4
Compound (SMILES): Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: AYKGPCNWPACUQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 263.68, ALogP 2.09, HBA 5, HBD 1, PSA 60.05, QED 0.63
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DWHRPZRXNRDAQF-GEQJWKGNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 946.08, ALogP 1.16, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): NC(=O)c1sc2ccccc2c1N
InChIKey: LTNWICBPQWPXDK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 192.24, ALogP 1.58, HBA 3, HBD 2, PSA 69.11, QED 0.72
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)ccc1N
InChIKey: KLDLPUIJJYDCEE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 212.25, ALogP 2.03, HBA 2, HBD 2, PSA 69.11, QED 0.75
Compound (SMILES): NC(=O)c1nc(-c2ccccc2)oc1N
InChIKey: UPWLRKVVLBSIPK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK alpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.2, ALogP 1.02, HBA 4, HBD 2, PSA 95.14, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: NUWCFGTWEDHTKQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.52, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): O=c1nc(NC2CC3CCC(C2)N3Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1CC(F)(F)F
InChIKey: TUISOQBOQRFWFJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 520.94, ALogP 4.95, HBA 7, HBD 1, PSA 68.62, QED 0.51
Compound (SMILES): Cn1c(=O)nc(NC2CC3CCC(C2)N3Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc21
InChIKey: HKBQLXYNZOLAHS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 452.94, ALogP 3.92, HBA 7, HBD 1, PSA 68.62, QED 0.65
Compound (SMILES): O=C(NCc1ccc(O)cc1O)c1cc(O)cc(O)c1
InChIKey: OFDRVQUXDYIMFW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 275.26, ALogP 1.44, HBA 5, HBD 5, PSA 110.02, QED 0.58
Compound (SMILES): Cc1ccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: SZJOQLQJTCUDJZ-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 3.89, HBA 4, HBD 2, PSA 91.22, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3C(N)=O)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: DDYQGSGSMPSOTP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 609.62, ALogP 4.44, HBA 5, HBD 1, PSA 104.02, QED 0.43
Compound (SMILES): COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: OCBMECSFDVUYQN-ROUUACIJSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluorometric method
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 464.52, ALogP 4.46, HBA 6, HBD 2, PSA 106.98, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: AFKBGLZHUWDUOY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 665.73, ALogP 5.87, HBA 5, HBD 1, PSA 90.03, QED 0.34
Compound (SMILES): COc1cc(OC)cc(-c2ccc(-c3ccc(O)cc3)cc2)c1
InChIKey: YFHSVEFGWHOYPM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(-c3cc(OC)cc(OC)c3)cc2)cc1
InChIKey: LKYITMGXEDSCKV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: DZMBJKYEIMVZSF-IRLDBZIGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 432.52, ALogP 3.54, HBA 4, HBD 3, PSA 107.01, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: ASGHMQMKSKMSAX-YADHBBJMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 446.55, ALogP 3.55, HBA 5, HBD 2, PSA 96.15, QED 0.5
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2(C)NCc3ccccc32)CC1
InChIKey: XEJWRNRUPWQYOB-AIZFUAJFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC1R expressed in HEK293 cell
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 634.24, ALogP 5.14, HBA 5, HBD 2, PSA 67.92, QED 0.29
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(=O)Nc3ccccc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: APHANYYADPNRCL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 444.56, ALogP 5.43, HBA 4, HBD 1, PSA 76.13, QED 0.45
Compound (SMILES): CC(C)NC(=O)N(Cc1cc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)ccc1F)c1ccc(S(C)(=O)=O)cc1
InChIKey: XPEZNWWCRUWHBE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 611.76, ALogP 5.85, HBA 6, HBD 1, PSA 113.51, QED 0.27
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCC(c2ccccc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: IVVYCBBKQYBPIG-SXOMAYOGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 490.65, ALogP 3.62, HBA 5, HBD 2, PSA 94.46, QED 0.47
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: FJVIXLDHHTWOCN-MHZLTWQESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 590.61, ALogP 4.98, HBA 4, HBD 2, PSA 97.35, QED 0.45
Compound (SMILES): Cc1ccc(-c2cccc(C(=O)O)c2)n1-c1cc(Cl)ccc1OCc1ccccc1
InChIKey: REDVMSVSZWHGSE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 417.89, ALogP 6.38, HBA 3, HBD 1, PSA 51.46, QED 0.4
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: DPKUUAZWPCGLJU-NDEPHWFRSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 604.63, ALogP 5.02, HBA 4, HBD 2, PSA 97.35, QED 0.44
Compound (SMILES): Cc1cc(CO)c2c(N)c(C(N)=O)sc2n1
InChIKey: NQSCWUIEJRBEFH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 237.28, ALogP 0.78, HBA 5, HBD 3, PSA 102.23, QED 0.72
Compound (SMILES): NC(=O)c1sc2ncccc2c1N
InChIKey: XZIZYTUIRQMBPN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK alpha
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 193.23, ALogP 0.98, HBA 4, HBD 2, PSA 82, QED 0.71
Compound (SMILES): Cc1cc(C)c2c(N)c(C(N)=O)sc2n1
InChIKey: SDMLKCQDZJOSDN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.28, ALogP 1.59, HBA 4, HBD 2, PSA 82, QED 0.77
Compound (SMILES): O=C(O)c1cccc(-n2cncc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: PGBMWNVGYFSLII-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 404.85, ALogP 5.47, HBA 4, HBD 1, PSA 64.35, QED 0.46
Compound (SMILES): O=C(O)c1cccc(-c2cccnc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: SSYCMOLSQBHHLF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 415.88, ALogP 6.35, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): O=C(O)c1cccc(-c2ccncc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: WSTSJUHYFOKDQM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 415.88, ALogP 6.35, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2cc(Cl)ccc2O)cc(OC)c1
InChIKey: WGJAHEFNOWPDEC-ONEGZZNKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.75, ALogP 4.23, HBA 3, HBD 1, PSA 38.69, QED 0.86
Compound (SMILES): COc1cc(/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1
InChIKey: NWBPDRBOIZARAC-AATRIKPKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): CNC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: XJNUCGHRHZAATE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 623.65, ALogP 4.7, HBA 5, HBD 1, PSA 90.03, QED 0.41
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC(NC(=O)Cc3ccccc3)CC2)c1
InChIKey: BABAHNGGVSLMEF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Inhibition of I309-induced chemotaxis in L1.2 cells expressing CCR8
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 430.55, ALogP 4.81, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: UGXSRTBMCGSHRK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 548.64, ALogP 4.37, HBA 7, HBD 3, PSA 130.09, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCNCC3)cc2)c2ccccc2n1
InChIKey: SKOOTXQZWQKIPT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 448.52, ALogP 2.73, HBA 6, HBD 4, PSA 112.58, QED 0.33
Compound (SMILES): Cn1c(=O)c(C#N)c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: DKMBEYUSXSCEOR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.93, ALogP 3.87, HBA 7, HBD 1, PSA 79.52, QED 0.65
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKPFQTRKARZYLE-NOGCUKNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 960.1, ALogP 1.5, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKPFQTRKARZYLE-YKEIYGJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 960.1, ALogP 1.5, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YVOYRMXNVINXII-PREDZLEHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 912.06, ALogP 1.11, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)CC2)c1
InChIKey: HEILLZBUQBOKMO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.11, ALogP 7.12, HBA 4, HBD 1, PSA 50.8, QED 0.34
Compound (SMILES): CCCN1CCC(CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)(C(=O)NO)CC1
InChIKey: GTCRWKBEGBSXDD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 490.6, ALogP 3.85, HBA 6, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): CN1C2C3C4N(C)C5C(C1[C@]5(CO)[C@H]3c1ccccc1)[C@@H](c1ccccc1)[C@@]24CO
InChIKey: WZSQMXOEDSPYOP-HCDYMSSMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Cytotoxicity against mouse MDR1 transfected L5178YvMDR cell line
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 402.54, ALogP 2.15, HBA 4, HBD 2, PSA 46.94, QED 0.82
Compound (SMILES): COC(=O)c1c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n(C)c1=O
InChIKey: LAIJWJGRMZCXLT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 483.95, ALogP 3.78, HBA 8, HBD 1, PSA 82.03, QED 0.55
Compound (SMILES): Cn1c(=O)c(C(=O)N2CCCC2)c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: SRSOWXVISAPYSC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 523.03, ALogP 4.23, HBA 7, HBD 1, PSA 76.04, QED 0.54
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCN(C(=O)C(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: ZVSJOTVLDZPITK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 532.64, ALogP 4.01, HBA 6, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC(NC(=O)C3(c4ccccc4)CCNCC3)CC2)c1
InChIKey: DWMQJCAMZAGHHZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Inhibition of I309-induced chemotaxis in L1.2 cells expressing CCR8
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.66, ALogP 4.89, HBA 5, HBD 2, PSA 62.83, QED 0.46
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: HBYOIHRPSQTDLO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 504.63, ALogP 4.38, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: WIFSQEZIILGJQU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 526.62, ALogP 2.4, HBA 7, HBD 3, PSA 137.93, QED 0.3
Compound (SMILES): O=C(NCC1(C(=O)NO)CCOCC1)c1ccc(OCc2ccnc3ccccc23)cc1
InChIKey: GVQWIKRRQMZNKU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 435.48, ALogP 2.85, HBA 6, HBD 3, PSA 109.78, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: MIUWEXKKKWGHOC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 518.66, ALogP 4.63, HBA 6, HBD 3, PSA 103.79, QED 0.3
Compound (SMILES): C#CC(C)(C)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: ALAICNBWAOLDPL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 514.63, ALogP 3.99, HBA 6, HBD 3, PSA 103.79, QED 0.24
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN(C)Cc1no[n+]([O-])c1C(N)=O)O2
InChIKey: RVOOGFBREZBHMZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips in presence of 1 uM ODQ
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 390.44, ALogP 1.25, HBA 7, HBD 2, PSA 128.76, QED 0.74
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(c4ccccc4)CC3)cc2)c2ccccc2n1
InChIKey: FAKDVMIECOUVIL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 524.62, ALogP 4.79, HBA 6, HBD 3, PSA 103.79, QED 0.23
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccccn1
InChIKey: XKVMOBBNFSXUMW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503, ALogP 4.9, HBA 7, HBD 1, PSA 68.62, QED 0.4
Compound (SMILES): N#Cc1c(O)nc2ccc(Cl)cc2c1NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: VWGMHCJKUIOSFN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.9, ALogP 4.27, HBA 7, HBD 2, PSA 90.64, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(Cc4ccccc4)CC3)cc2)c2ccccc2n1
InChIKey: PACKAWWLZSBYDP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 538.65, ALogP 4.78, HBA 6, HBD 3, PSA 103.79, QED 0.21
Compound (SMILES): Cn1c(=O)c(C#N)c(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc21
InChIKey: DRUMVTPJIGDIHS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 456.98, ALogP 5.29, HBA 5, HBD 1, PSA 61.06, QED 0.45