lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GGYWLZFXFKFWKL-DUTRBICYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Signal transduction efficacy in cAMP assay in CHO cells expressing human melanocortin receptor 5
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1074.26
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)C2CCCCC2)CC1.O=C(O)C(F)(F)F
InChIKey: QAGNYZNGAOPDDG-RTMHRLLKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.64, ALogP 4.37, HBA 3, HBD 2, PSA 75.43, QED 0.66
Compound (SMILES): CC(C)CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: CDVYEYANHXGLCX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 518.4, ALogP 4.16, HBA 4, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cnc4n3CCNC4)C(=O)N12.[Na+]
InChIKey: RZGBEMBTQHROPS-ZDFSRXSCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 304.33, ALogP 0.21, HBA 6, HBD 2, PSA 87.46, QED 0.6
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: XUCSIJVANOTEDW-FFZORDHOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1126.29
Compound (SMILES): COc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NO)cc1
InChIKey: CPWMZTRXCCYTDM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 316.38, ALogP 0.89, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(C)C(=O)NO)cc1
InChIKey: QTXKDSNGGLBSKK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 398.87, ALogP 2.43, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: VDDKIBQLKXMKIW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 458.79, ALogP 3.12, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NCC(=O)CC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SUMSUVXHWGYALM-FGZSBDNFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 818.94, ALogP 0.08, HBA 9, HBD 11, PSA 294.96, QED 0.05
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O
InChIKey: HZOTZTANVBDFOF-PBCQUBLHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): NC(=O)[C@H]1CCCCNC(=O)C[C@H](N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VESJJEZSWHFEGA-MOYCDPRRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 919.06, ALogP -0.95, HBA 10, HBD 12, PSA 352.58, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: JMFDAPXKXHNPIL-UHBUPIKASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 961.1, ALogP -0.77, HBA 10, HBD 12, PSA 355.66, QED 0.04
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(N)=O)CCCCNC1=O
InChIKey: QVLFTJGCGVDBFK-LYASGPROSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1074.26
Compound (SMILES): CN(C)c1ncc(C(=O)O)cn1
InChIKey: GQCWZXRVFHICLV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 167.17, ALogP 0.24, HBA 4, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: RVKFQAJIXCZXQY-CBZIJGRNSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Steroid sulfatase expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 349.45, ALogP 2.69, HBA 4, HBD 1, PSA 86.46, QED 0.89
Compound (SMILES): CN1CCc2ccc3c(=O)oc4cccc5c4c3c2[C@H]1C5
InChIKey: HJZYUBCMOFCAGG-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 277.32, ALogP 3.03, HBA 3, HBD 0, PSA 33.45, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)cc1
InChIKey: SUEBJDNLBVTIQP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 302.35, ALogP 0.5, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): CC(C)C(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: VSJBIWYXNLUPIE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 362.28, ALogP 1.19, HBA 4, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIKey: RYXJSAHVNPQLMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of radiolabeled [3H]mesulergine ligand binding to 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 284.34, ALogP 2.38, HBA 4, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCNCC1)c1cccn12
InChIKey: YFOGAJAEMHMGIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of radiolabeled [3H]mesulergine ligand binding to 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 2803 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.31, ALogP 2.04, HBA 4, HBD 1, PSA 32.57, QED 0.73
Compound (SMILES): NC(=O)CN1CC[C@@H](N2CC(=O)N3CCC[C@H]3C2=O)C1=O
InChIKey: NLFAWSYFHOAMBH-DTWKUNHWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory constant of compound in presence of Gpp(NH)p calculated for the low affinity components of the [3H]spiroperidol binding to Dopamine receptor D2
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 294.31, ALogP -2.09, HBA 4, HBD 1, PSA 104.02, QED 0.64
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC(C2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-YXOXRFPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against radioligand [3H]WIN-35428 binding at the dopamine transporter
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccncc2)CC1.O=C(O)C(F)(F)F
InChIKey: AZZTVZYHOXAZOC-DQEKOVOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 434.58, ALogP 3.23, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2cccnc2)CC1.O=C(O)C(F)(F)F
InChIKey: YYQOYWZHGWDOAE-DQEKOVOCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 434.58, ALogP 3.23, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): O=C(CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: HJAQLIVSMXUHPV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 372.16, ALogP 0.84, HBA 4, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): O=S(=O)(NO)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FPJLTHNGOJRXMU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 263.14, ALogP 1.05, HBA 3, HBD 2, PSA 66.4, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)NO)cc1
InChIKey: MBKXTRZDNQFIJG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 203.22, ALogP 0.36, HBA 4, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: CSAFQHHGNGUQOL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.19, ALogP 1.23, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl
InChIKey: UTOKQYCFEAMQLH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 252.63, ALogP 0.92, HBA 5, HBD 2, PSA 109.54, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NO
InChIKey: CDRGZNIXJYUKQP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: MYFOQMDKPWDPGC-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Steroid sulfatase expressed in CHO cells
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 462.96, ALogP 3.52, HBA 5, HBD 1, PSA 92.78, QED 0.69
Compound (SMILES): CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: AUIKJLRMPLDORG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 334.22, ALogP 0.55, HBA 4, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): C=CCN/C(S)=N/C=C1C(=O)NC(=O)NC1=O
InChIKey: NYMBNSWXYHDBHB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.27, ALogP -0.7, HBA 4, HBD 4, PSA 99.66, QED 0.13
Compound (SMILES): O=c1[nH]c(=O)c2cc[nH]c2[nH]1
InChIKey: HASUWNAFLUMMFI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 151.12, ALogP -0.46, HBA 2, HBD 3, PSA 81.51, QED 0.48
Compound (SMILES): O=C(CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: ZHENEPVPETWBJM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 507.29, ALogP 2.66, HBA 6, HBD 2, PSA 129.85, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(CC(C)C)C(=O)NO)cc1
InChIKey: VKUYLANQOAKALN-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.5, ALogP 2.81, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-]
InChIKey: LTNZEXKYNRNOGT-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.68, ALogP 6.17, HBA 2, HBD 2, PSA 59.8, QED 0.21
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: GBQQHIUTXSUOPE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 462.29, ALogP 2.75, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: HNXQLWUITFQYPE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 410.32, ALogP 2.08, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): O=C(CNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: WWQRPJINVFSPDF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 320.19, ALogP 0.17, HBA 4, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: JMWQBPRIANCZRQ-MLWJCNIFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 530.62, ALogP 5.03, HBA 6, HBD 2, PSA 97.33, QED 0.4
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccn2)CC1.O=C(O)C(F)(F)F
InChIKey: BOLVJJYVTUHNSA-SFWLTDRLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.58, ALogP 3.23, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cnc4n3CCOC4)C(=O)N12.[Na+]
InChIKey: KQYPOKARFSWFMK-ZDFSRXSCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 305.32, ALogP 0.64, HBA 6, HBD 1, PSA 84.66, QED 0.64
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCC4)C(=O)N12.[Na+]
InChIKey: QBQILPJCXWICHS-UHMJSIGJSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 289.32, ALogP 1.05, HBA 5, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): Cc1ccccc1C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC(C)C)cc1)c1ccccc1C.O=C(O)C(F)(F)F
InChIKey: XFYMRWMMLZQVPZ-UEQHJPEQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 664.8, ALogP 6.58, HBA 7, HBD 2, PSA 106.56, QED 0.15
Compound (SMILES): CC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: VLTOUUSTKONGKC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 504.37, ALogP 3.77, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(sc4n3)CCC5)C(=O)N12.[Na+]
InChIKey: UUHONPDSVIOGSW-VLJQJHLTSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.41, ALogP 2.11, HBA 6, HBD 1, PSA 74.91, QED 0.67
Compound (SMILES): CC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XFNJKSWXHKYCFN-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 452.4, ALogP 3.1, HBA 4, HBD 2, PSA 86.71, QED 0.22
Compound (SMILES): Cc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12
InChIKey: HQPKDNPCULLZOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from rat liver
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 305.79, ALogP 3.24, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccc(O)cc1
InChIKey: OFHKDLYFKPBXER-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonistic activity against human adenosine A2B receptor expressed in CHO cells
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.39, ALogP 2.8, HBA 7, HBD 3, PSA 135.4, QED 0.62
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: PDRGTQJDCURYCI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from rat liver
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 305.79, ALogP 3.24, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): Cc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
InChIKey: FHGCNTCLPBNZQO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from rat liver
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.41, ALogP 3.74, HBA 5, HBD 3, PSA 93.61, QED 0.52
Compound (SMILES): CC(C)CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: STWCTQDLUUVJMC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 428.27, ALogP 2.25, HBA 4, HBD 3, PSA 95.5, QED 0.31
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: NTWVQPHTOUKMDI-YFKPBYRVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 188.23, ALogP -1.08, HBA 3, HBD 5, PSA 111.23, QED 0.21
Compound (SMILES): COc1cccc(-c2c(C#N)c(N)nc(SCc3ncc[nH]3)c2C#N)c1
InChIKey: MDNFSVVHVIXDDI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonistic activity against human adenosine A2B receptor expressed in CHO cells
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 362.42, ALogP 3.1, HBA 7, HBD 2, PSA 124.4, QED 0.67
Compound (SMILES): CC(C)C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: JCUTWTFOYUXMPS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.25, ALogP 1.86, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: DUCBSHDQTBWWLC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 510.76, ALogP 3.79, HBA 4, HBD 2, PSA 86.71, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)NO)cc1
InChIKey: HLJHTDAQDAFOFS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 409.42, ALogP 1.69, HBA 7, HBD 2, PSA 139.08, QED 0.38
Compound (SMILES): O=S(=O)(NO)c1ccc(Br)cc1
InChIKey: PORUPJYSNWMWCH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 252.09, ALogP 1.12, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): COc1ccccc1Sc1[nH]c2nc(N)nc(N)c2c1C
InChIKey: WRYKYFPFYKSJNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from rat liver
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 301.38, ALogP 2.59, HBA 6, HBD 3, PSA 102.84, QED 0.69
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: DJASZHFLBWUJAJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 469.34, ALogP 2.38, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: UGZOJBSDACNWAB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 521.31, ALogP 3.05, HBA 6, HBD 2, PSA 129.85, QED 0.22
Compound (SMILES): COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C)cc1
InChIKey: MEEJAHCUJQZESD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis jirovecii
UniProt: Q9UUP5
Assay: Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.38, ALogP 2.59, HBA 6, HBD 3, PSA 102.84, QED 0.69
Compound (SMILES): COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C)c1
InChIKey: IFIQXNYLZYPKJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from rat liver
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 331.4, ALogP 2.6, HBA 7, HBD 3, PSA 112.07, QED 0.67
Compound (SMILES): Fc1cccc2nc(N3CCNCC3)c3cccn3c12
InChIKey: WTIHQLOVALBPDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of radiolabeled [3H]mesulergine ligand binding to 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 270.31, ALogP 2.04, HBA 4, HBD 1, PSA 32.57, QED 0.73
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2cccnc2)c2ccc3c(c2)OCO3)CC1.O=C(O)C(F)(F)F
InChIKey: HIPPYWSIPBZZHJ-LHRMRAMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 478.59, ALogP 2.96, HBA 6, HBD 2, PSA 106.78, QED 0.63
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(N(C)C)cc3)nn12
InChIKey: KYKFWXJBEABAMM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]DPCPX binding to human Adenosine A2B receptor expressed in HEK cells; Range 3580-12400
Measurement: Ki = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 335.42, ALogP 3.08, HBA 6, HBD 1, PSA 75, QED 0.61
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OCC)cc3)nn12
InChIKey: JSVCNDDQYUWICG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to human Adenosine A2a receptor expressed in HEK293 cells; Range 438-749
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 336.4, ALogP 3.41, HBA 6, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OC)cc3)nn12
InChIKey: MQQDQTRQZFWLNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to human Adenosine A2a receptor expressed in HEK293 cells; Range 811-982
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.37, ALogP 3.02, HBA 6, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OCCC)cc3)nn12
InChIKey: ODRIUSPRMZPRHG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]DPCPX binding to human Adenosine A2B receptor expressed in HEK cells at 10000 nM
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 350.43, ALogP 3.8, HBA 6, HBD 1, PSA 80.99, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3ncc[nH]3)c2C#N)cc1
InChIKey: BCWROVBBUOSFGD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonistic activity against human adenosine A2B receptor expressed in CHO cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.42, ALogP 3.1, HBA 7, HBD 2, PSA 124.4, QED 0.67
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1cccc(O)c1
InChIKey: YZZLLEXNNOPPIX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonistic activity against human adenosine A2B receptor expressed in CHO cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.39, ALogP 2.8, HBA 7, HBD 3, PSA 135.4, QED 0.62
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: IWTGCCHOUSDKHV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 476.32, ALogP 3.14, HBA 4, HBD 2, PSA 86.71, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)C(=O)NO)cc1
InChIKey: VOESHNWTIDIZCL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 274.3, ALogP -0.13, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): Nc1ccc(S(=O)(=O)NO)cc1
InChIKey: HBZIAYRTJNOIOI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 188.21, ALogP -0.06, HBA 4, HBD 3, PSA 92.42, QED 0.45
Compound (SMILES): COc1cccc(Sc2[nH]c3nc(N)nc(N)c3c2C)c1
InChIKey: RKFQENIRKKUKNW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from rat liver
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 301.38, ALogP 2.59, HBA 6, HBD 3, PSA 102.84, QED 0.69
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SNYKGOMEURTYMK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 424.35, ALogP 2.47, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(C(F)(F)F)cc3)nn12
InChIKey: IOICVMMVGWPRCC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.34, ALogP 4.03, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): Nc1nc(C2=C3C(=Nc4ccccc43)C(=O)NCC2)c(O)[nH]1
InChIKey: RZEPRPGFGRQXDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: In vitro inhibitory concentration against human mitogen-activated protein kinase-1 (MEK-1) by using [gamma-33P]-ATP] as radioligand
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 295.3, ALogP 1.21, HBA 5, HBD 4, PSA 116.39, QED 0.63
Compound (SMILES): CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-XIGZGLEXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat hippocampal synaptosomes
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(CC(=O)NCC#N)c3)cc2)CC1
InChIKey: FLKKEIPZPPWUDF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 2.29, HBA 4, HBD 1, PSA 59.37, QED 0.84
Compound (SMILES): O=C1c2ccc(Cl)cc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: IWOPGTFNUXEULQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.89, ALogP 4.79, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): C[C@]1(/C=C/c2cncs2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: MXGCFDVNRRWXED-ORTLZNSKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Beta-lactamase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 328.37, ALogP 0.35, HBA 6, HBD 1, PSA 104.64, QED 0.8
Compound (SMILES): C[C@]1(/C=C\C#N)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: JYGFUXUBGZBBAC-BJTZKDDDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta-lactamase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 270.27, ALogP -0.74, HBA 5, HBD 1, PSA 115.54, QED 0.52
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2Cl)c(CN2CCCCC2)c2ccccc21
InChIKey: CBTXBKZASCULII-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human Neuropeptide Y receptor type 5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.35, ALogP 6.05, HBA 3, HBD 0, PSA 17.4, QED 0.52
Compound (SMILES): O=C(CN1CCC(N2CCCCC2)CC1)c1c(COc2ccc(Cl)cc2)n(CCC2CCNCC2)c2ccccc12
InChIKey: LALYZNGWBRRKHG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human Neuropeptide Y receptor type 5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 577.21, ALogP 6.4, HBA 6, HBD 1, PSA 49.74, QED 0.28
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: VXWFKWYIVABMRT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human Neuropeptide Y receptor type 5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.04, ALogP 5.86, HBA 4, HBD 0, PSA 20.64, QED 0.47
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: IFTUCNITHWUROU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.44, ALogP 4.68, HBA 5, HBD 1, PSA 71.76, QED 0.49
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccccc1
InChIKey: MUJWBVGOOQHTTJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes measured after 3 hrs by radioligand binding assay
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 332.39, ALogP 3.09, HBA 6, HBD 2, PSA 115.17, QED 0.71
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(C(=O)CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: USPYPWGLVYWPCV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human Neuropeptide Y receptor type 5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 480.05, ALogP 5.54, HBA 5, HBD 0, PSA 37.71, QED 0.42
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CCN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: PHVWIWDLCSPLSG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human Neuropeptide Y receptor type 5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.07, ALogP 5.9, HBA 4, HBD 0, PSA 20.64, QED 0.43
Compound (SMILES): CC(C)Nc1ccc(-c2cccc(N)c2)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1F
InChIKey: UIFFGJRELUIVDZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 433.53, ALogP 4.04, HBA 4, HBD 5, PSA 117.02, QED 0.21
Compound (SMILES): CC(C)/N=C1\C=C(O)C(c2ccccc2)=C(CC(=O)NCc2ccc(C(=N)N)cc2)C1=O
InChIKey: HQIAPQIELKADEN-ZTKZIYFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.51, ALogP 3.3, HBA 5, HBD 4, PSA 128.63, QED 0.31
Compound (SMILES): COc1c(NC(C)C)ccc(-c2ccccc2)c1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YVHLXJWWXOTYST-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.55, ALogP 4.33, HBA 4, HBD 4, PSA 100.23, QED 0.3
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-FSSWDIPSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat striatal synaptosomes
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: YGUVOOUQYJTATD-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 3843 nM (pChEMBL 5.420000076293945)
Descriptors: MW 404.56, ALogP 3.87, HBA 4, HBD 1, PSA 59.37, QED 0.71
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CCO)CC3)cc2)c1
InChIKey: WNBYROIOFHRCHS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 3343 nM (pChEMBL 5.480000019073486)
Descriptors: MW 434.58, ALogP 3.24, HBA 5, HBD 2, PSA 79.6, QED 0.59
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)c1
InChIKey: VQYXNZIEKJIVRK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 446.64, ALogP 5.04, HBA 4, HBD 1, PSA 59.37, QED 0.61
Compound (SMILES): CC(=O)CN1CCN(c2ccc(-c3cccc(C(CC(C)C)C(=O)NCC#N)c3)cc2)CC1
InChIKey: VERRQZHHHXASLV-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 446.6, ALogP 3.83, HBA 5, HBD 1, PSA 76.44, QED 0.59
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(-n3cnnn3)cc2)c1
InChIKey: IKNQSUNXNUHSTL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 3.1, HBA 6, HBD 1, PSA 96.49, QED 0.64
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C(N)=O)cc2)c1
InChIKey: UPARRLOVIJKCQH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.22, HBA 3, HBD 2, PSA 95.98, QED 0.75
Compound (SMILES): COc1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1OC
InChIKey: CFOLDWHTVLAWTI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 354.45, ALogP 3.1, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): C=CCSSSCC=C
InChIKey: UBAXRAHSPKWNCX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 178.35, ALogP 3.39, HBA 3, HBD 0, PSA 0, QED 0.35
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccccc2)c1
InChIKey: BNUJXKLKLWZLCQ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 4.12, HBA 2, HBD 1, PSA 52.89, QED 0.82
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1ccc(-c2ccccc2)cc1
InChIKey: ACUIHGJHWPHNRR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 4.12, HBA 2, HBD 1, PSA 52.89, QED 0.82
Compound (SMILES): CC(=O)C1C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC(C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)CSSC1(C)C
InChIKey: GYFGNZUSQUDKII-HUYHNIRLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1561.86
Compound (SMILES): CC(=O)[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: JKJKHYOUTNOITO-KEJHGIAHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1590.86
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-HBMCJLEFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1csc(-c2ccccc2)n1
InChIKey: FYQXBVAUOGELFR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.43, ALogP 3.58, HBA 4, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: ZLPAZVDKFDGTOW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.5, ALogP 3.53, HBA 4, HBD 1, PSA 87.03, QED 0.74
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCOCC3)cc2)c1
InChIKey: UVEOJKYLXAKLAV-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1744 nM (pChEMBL 5.760000228881836)
Descriptors: MW 391.52, ALogP 3.96, HBA 4, HBD 1, PSA 65.36, QED 0.73
Compound (SMILES): CN1CCc2ccc3oc(=O)c4cccc5c4c3c2[C@H]1C5
InChIKey: UCVKKWQVIIHPLH-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 277.32, ALogP 3.03, HBA 3, HBD 0, PSA 33.45, QED 0.47
Compound (SMILES): CCc1sc2ccc(Cl)c3c2c1CN(C)CC3
InChIKey: BAAUEDJUTZLMAN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A adrenergic receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 265.81, ALogP 4.11, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCc2c(Cl)ccc3oc(Br)c(c23)C1
InChIKey: NYGANYRUZQPPGP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A adrenergic receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 300.58, ALogP 3.84, HBA 2, HBD 0, PSA 16.38, QED 0.73
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: CKFWDLFFXXVSBJ-DHIUTWEWSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Mus musculus
UniProt: P70172
Assay: Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.57, ALogP 4.51, HBA 5, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): CC(=O)[C@@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: SOMDWKASWVBBJU-MCNSLWKMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1443.72
Compound (SMILES): CCCC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: TUGOVYABBDCUDB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 3.63, HBA 4, HBD 1, PSA 59.37, QED 0.73
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12
InChIKey: GRTOGORTSDXSFK-BMYCAMMWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Compound was evaluated for the ability to inhibit binding of [3H]nitrendipine to membrane homogenates of of rat alpha-2D adrenergic receptor
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.43, ALogP 3.18, HBA 4, HBD 1, PSA 54.56, QED 0.8
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)N)CC3)cc2)c1
InChIKey: PEXIOKZYTCPDQD-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.65, ALogP 3.98, HBA 5, HBD 2, PSA 85.39, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(C(Cc4ccccc4)C(=O)NCC#N)c3)cc2)CC1
InChIKey: MILUUTXLDNUOSK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 4.07, HBA 4, HBD 1, PSA 59.37, QED 0.57