lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1ccc1ncn(C3COC(COP(=O)([O-])[O-])C3)c12.[Na+].[Na+]
InChIKey: SUEDLKYKYKITOF-UHFFFAOYSA-L
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV integrase in the strand transfer step
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 365.29, ALogP 1, HBA 8, HBD 3, PSA 145.61, QED 0.58
Compound (SMILES): COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CCc5c(cc(OC(C)=O)c(OC(C)=O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: VYYRGVRXCDJOGG-SAQIBKBSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Interleukin-1beta-converting enzyme (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 550.74, ALogP 7.17, HBA 6, HBD 0, PSA 78.9, QED 0.23
Compound (SMILES): CC(C)C(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: SHPVIVQZNPRWJX-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV protease
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 326.44, ALogP 4.79, HBA 3, HBD 1, PSA 50.44, QED 0.88
Compound (SMILES): Clc1ccc(C/N=c2\ccn(Cc3ccccc3Cl)c3cc(Cl)ccc23)c(Cl)c1
InChIKey: OYBSFWKFFFMNHU-XAYXJRQQSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 462.21, ALogP 7.4, HBA 2, HBD 0, PSA 17.29, QED 0.3
Compound (SMILES): CCCC/N=c1\ccn(CCCc2ccccc2)c2cc(Cl)ccc12
InChIKey: YVFORDXDHZVWFF-DARPEHSRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 352.91, ALogP 5.63, HBA 2, HBD 0, PSA 17.29, QED 0.49
Compound (SMILES): CCCCCCNc1cc[n+](-c2ccccc2)c2c(-c3ccccc3)cc(OC)cc12.CS(=O)(=O)[O-]
InChIKey: DDALVTKVZMNULB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.57, ALogP 6.78, HBA 2, HBD 1, PSA 25.14, QED 0.24
Compound (SMILES): COc1cccc2c1N(CCCN1CCN(c3cccc(Cl)c3)CC1)C(=O)CC2
InChIKey: YNBAHNXGNMEGKH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 413.95, ALogP 3.84, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): CCCCCCNc1cc[n+](-c2ccccc2)c2c(-c3ccccc3)cccc12.CS(=O)(=O)[O-]
InChIKey: NMJNACXZAOGALY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 381.54, ALogP 6.78, HBA 1, HBD 1, PSA 15.91, QED 0.26
Compound (SMILES): Cc1c(F)c(NCCCN2CCCC2=O)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: RWUDPDMMTUNSRU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.43, ALogP 3.17, HBA 5, HBD 3, PSA 104.33, QED 0.36
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 (PDE5) from porcine platelets, range 0.244-1.35
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): O=c1c2c(oc(O)c1C(c1ccccc1)C1CC1)CCCCC2
InChIKey: SCXMOFJFPHXSBQ-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV protease
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 310.39, ALogP 4.16, HBA 3, HBD 1, PSA 50.44, QED 0.87
Compound (SMILES): COc1cc(CCCOC(=O)[C@@H]2CCCCN2C(=O)NCC(C)(C)C)cc(OC)c1OC
InChIKey: JZOSEVWZYDAADR-SFHVURJKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 450.58, ALogP 3.8, HBA 6, HBD 1, PSA 86.33, QED 0.45
Compound (SMILES): CCCCCCNc1cc[n+](C)c2c(-c3ccccc3)cccc12.CS(=O)(=O)[O-]
InChIKey: FYXYLHQVXSSBSL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 319.47, ALogP 5.32, HBA 1, HBD 1, PSA 15.91, QED 0.46
Compound (SMILES): C=C(C)CNC(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
InChIKey: LQVOQIQLZSGZQL-INIZCTEOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 316.4, ALogP 2.87, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): O=C(OCc1ccccc1)[C@@H]1CCCCN1C(=O)NCc1ccccc1
InChIKey: KKBWGPBSBAQQGD-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 352.43, ALogP 3.49, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CC(C)(CO)CNC(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
InChIKey: GEYGKLXGCKUOLL-INIZCTEOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 348.44, ALogP 2.31, HBA 4, HBD 2, PSA 78.87, QED 0.77
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCC2
InChIKey: XFVQMELXVQZLOP-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV protease
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 270.33, ALogP 3.38, HBA 3, HBD 1, PSA 50.44, QED 0.93
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)O/C=C/C(=O)NCc1ccccc1
InChIKey: PYEWPFPNIWTDSK-NUPXTWTDSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibitory concentration was evaluated for irreversible inhibition of Schistosoma mansoni Legumain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 568.59, ALogP 0.59, HBA 8, HBD 5, PSA 198.26, QED 0.14
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)O/C=C/C(=O)OCc1ccccc1
InChIKey: BGDHVYGGVFMTFA-NUPXTWTDSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibitory concentration was evaluated for Irreversible Inhibition of Schistosoma mansoni Legumain
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 569.57, ALogP 1.02, HBA 9, HBD 4, PSA 195.46, QED 0.09
Compound (SMILES): COc1ccc2c(c1)N(CCCN1CCN(c3cccc(Cl)c3)CC1)C(=O)CC2
InChIKey: YJVKTUWPHJFRGN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 413.95, ALogP 3.84, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): O=c1ccc2ccc(O)cc2n1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: GQQOAGZBNUELHL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 381.45, ALogP 3.06, HBA 5, HBD 1, PSA 48.71, QED 0.74
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2ccc3c(OCc4cccc(Cl)c4)cccc3c2)cc1
InChIKey: XCAWZPZVOHCSJG-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 431.88, ALogP 6.02, HBA 3, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: JYWLVKREVMTEJA-MIHMCVIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 672.76, ALogP 2.35, HBA 8, HBD 6, PSA 219.51, QED 0.1
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: UMSOBSQPENLMAP-SKCDSABHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 686.78, ALogP 2.44, HBA 9, HBD 5, PSA 208.51, QED 0.09
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1cc(Cl)c(C(=O)O)cc1Cl
InChIKey: IKQPALGLFOYRMI-RIYZIHGNSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for inhibition of [125I]- AII specific binding to rat mesenteric arteries, expressed as IC50
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 493.41, ALogP 6.05, HBA 5, HBD 2, PSA 92.42, QED 0.34
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)c(Cl)c1
InChIKey: NORDAWTYFFGLEY-LFIBNONCSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for inhibition of [125I]- AII specific binding to rat mesenteric arteries, expressed as IC50
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 458.97, ALogP 5.4, HBA 5, HBD 2, PSA 92.42, QED 0.4
Compound (SMILES): COc1cccc2c1ccc(=O)n2CCCN1CCN(c2cccc(Br)c2)CC1
InChIKey: KECHNCCVTCFJHA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.38, ALogP 3.98, HBA 5, HBD 0, PSA 37.71, QED 0.56
Compound (SMILES): CNCCC(Oc1ccccc1C)c1ccccc1
InChIKey: VHGCDTVCOLNTBX-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 255.36, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1
InChIKey: FIEAXBPSFIADBP-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 436.6, ALogP 5.51, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCCCC4)CC3)c2c1
InChIKey: YZKLJGLONSPZAX-CALCHBBNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 307.44, ALogP 4.55, HBA 2, HBD 1, PSA 42.82, QED 0.88
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n(Cc2ccc3c(c2)OCO3)c1=O
InChIKey: OSBLNXUUIIXGRY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membranes(ETA)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 443.41, ALogP 3.87, HBA 7, HBD 1, PSA 96.22, QED 0.51
Compound (SMILES): N#Cc1c(N)cccc1[S+]([O-])c1ccc(Br)cc1
InChIKey: MTUWDIYVZCDHMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 321.2, ALogP 3.07, HBA 3, HBD 1, PSA 72.87, QED 0.68
Compound (SMILES): COc1ccc(Cn2c(=O)c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3ccccc32)cc1
InChIKey: LGCDNSAAMULKRW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membranes(ETA)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 429.43, ALogP 4.15, HBA 6, HBD 1, PSA 86.99, QED 0.51
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
InChIKey: KQJSQWZMSAGSHN-JJWQIEBTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): O=c1c2c(oc(O)c1C(c1ccccc1)C1CC1)CCCC2
InChIKey: BYEFEKVWADWXDW-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV protease
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 296.37, ALogP 3.77, HBA 3, HBD 1, PSA 50.44, QED 0.94
Compound (SMILES): COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: WWYACWFLRHMJLK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 447.5, ALogP 4.21, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): CCCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: WIXOVCHGCCZODL-DARPEHSRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 352.91, ALogP 5.82, HBA 2, HBD 0, PSA 17.29, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: HBQFNPRNTJAJGV-JYJNAYRXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human neutrophil elastase
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 478.51, ALogP 1.32, HBA 5, HBD 2, PSA 108.05, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C
InChIKey: VHVFXVABELLFGS-JYJNAYRXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 528.52, ALogP 1.95, HBA 5, HBD 2, PSA 108.05, QED 0.47
Compound (SMILES): CN(CCN1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: GVNXYKYZZJNHNQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the opioid receptor kappa affinity using guinea pig brain membranes.
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 315.24, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCc1ccc(CCN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)s1
InChIKey: XWDZZONMJRJYLZ-PCYHVKPNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 690.97, ALogP 3.66, HBA 9, HBD 3, PSA 128.28, QED 0.29
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)C(=O)C(F)(F)F
InChIKey: ASBHKJRLCRGYTJ-WDWFEWGPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 563.68, ALogP 3.16, HBA 5, HBD 2, PSA 112.65, QED 0.45
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: QODRKUNYZZPWLY-IADCTJSHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 621.54, ALogP 5.03, HBA 6, HBD 2, PSA 122.24, QED 0.33
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: LDOQXEUJTAHDNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 322.45, ALogP 3.72, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1Cc2ccccc2C[C@H]1N1CCCC1
InChIKey: GMXYALWRCZHEEM-NHCUHLMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against opioid receptor mu using [3H]etorphine as a radioligand
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.35, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CN(C)[C@@H]1CCc2ccccc2[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: QKHGKUVAPSBZHI-RTBURBONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against opioid receptor mu using [3H]etorphine as a radioligand
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.32, ALogP 4.68, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): O=C(O)c1ccc2c(=O)cc(Cc3ccc(O)cc3)oc2c1
InChIKey: SWUOUDNQDLGAJT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase 2 of bovine lens
Measurement: IC50 = 10890 nM (pChEMBL 4.960000038146973)
Descriptors: MW 296.28, ALogP 2.79, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): C[C@H]1[C@H]2Cc3cc4sc(N)nc4cc3[C@]1(C)CCN2CC1CCC1
InChIKey: DARNEFFTPDYZKR-LCIZUOBNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of Chinese hamster ovary membrane
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 341.52, ALogP 4.2, HBA 4, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)C(C)(C)C
InChIKey: QVDJYGZIUPKDAR-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the opioid receptor kappa affinity using guinea pig brain membranes.
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 371.35, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): C[C@@H]([C@H](C)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: FMFWSCUDHOPQTG-STQMWFEESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the opioid receptor kappa affinity using guinea pig brain membranes.
Measurement: IC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 343.3, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): C[C@@H](CN(C)C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: LIEOBQIYSQGTIH-LBPRGKRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the opioid receptor kappa affinity using guinea pig brain membranes.
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 329.27, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(N2CCC(C)(c3ccccc3)CC2)c1F
InChIKey: QGIPJVHEMNUPHU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 436.51, ALogP 5.3, HBA 4, HBD 2, PSA 75.23, QED 0.42
Compound (SMILES): CCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: ATOFJTLVKIOJEF-ZBJSNUHESA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.86, ALogP 5.04, HBA 2, HBD 0, PSA 17.29, QED 0.58
Compound (SMILES): CCCCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: RBWFLERLKXGCJS-YYDJUVGSSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 366.94, ALogP 6.21, HBA 2, HBD 0, PSA 17.29, QED 0.42
Compound (SMILES): C[C@H]([C@H](C)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: FMFWSCUDHOPQTG-QWHCGFSZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the opioid receptor kappa affinity using guinea pig brain membranes.
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 343.3, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: LCAWNFIFMLXZPQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR2 (aldose reductase) of bovine lens
Measurement: IC50 = 13630 nM (pChEMBL 4.869999885559082)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nACh receptor (unknown origin) expressed in Xenopus oocytes
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN(C)[C@@H]1CCc2ccccc2[C@H]1N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: LWGDYNPEVBZCPF-TZIWHRDSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against opioid receptor mu using [3H]etorphine as a radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.34, ALogP 4.61, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): C[C@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: PVMSKQXZQUCBAL-GFCCVEGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the opioid receptor kappa affinity using guinea pig brain membranes.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.27, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Oc1nc2ccccc2n1CCCN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: UXHLMDWIXZZQFP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.47, ALogP 4.23, HBA 4, HBD 1, PSA 41.29, QED 0.71
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2)oc2ccccc12
InChIKey: JWTQJUQJIRWZLA-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (H1N1) neuraminidase
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 256.69, ALogP 4.11, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): Cc1cc(/C=C/c2cccs2)cc(C)c1O
InChIKey: CUTHZVKEIWXBMP-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 230.33, ALogP 4.24, HBA 2, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(N2CCN(C3CCCCC3)CC2)c1F
InChIKey: YEYGQZHCFUOWLX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.52, ALogP 4.2, HBA 5, HBD 2, PSA 78.47, QED 0.55
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: SMNXJEBYPOVRHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in wild type IIIB strain
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.78, ALogP 2.14, HBA 6, HBD 1, PSA 91.39, QED 0.69
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O
InChIKey: NXIFQDCSZVPVLT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 511.58, ALogP 3.05, HBA 5, HBD 4, PSA 153.11, QED 0.25
Compound (SMILES): CCc1cc(/C=C/c2ccc(OC)cc2)cc(CC)c1O
InChIKey: SUGCRHCVGVPNQA-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 282.38, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): CCc1c(OC)cccc1C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIKey: QYYXITIZXRMPSZ-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 382.5, ALogP 4.46, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Blockade of Nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): C[n+]1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c(Cl)c1
InChIKey: YDWCAPCMYPCFNI-CUBQBAPOSA-O
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 654.98, ALogP 4.08, HBA 5, HBD 3, PSA 136.76, QED 0.3
Compound (SMILES): CC(C)(C(=NO)c1cccnc1)c1cccnc1
InChIKey: FKVVNDYKGAPFFC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P15150
Assay: Evaluated for inhibition of bovine adrenal cortical mitochondrial 11 beta-hydroxylase
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 241.29, ALogP 2.63, HBA 4, HBD 1, PSA 58.37, QED 0.51
Compound (SMILES): CC(C)(c1cccnc1)C(Cl)c1cccnc1
InChIKey: VVJXUKVBHKTNGD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P15150
Assay: Evaluated for inhibition of bovine adrenal cortical mitochondrial 11 beta-hydroxylase
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 246.74, ALogP 3.73, HBA 2, HBD 0, PSA 25.78, QED 0.77
Compound (SMILES): CC(C)(c1cccnc1)C(I)c1cccnc1
InChIKey: BPACVLBDZBTCAO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P15150
Assay: Evaluated for inhibition of bovine adrenal cortical mitochondrial 11 beta-hydroxylase
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 338.19, ALogP 3.93, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: KMHFXKHILBUIDS-ZBPMZDOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 776.89, ALogP 0.29, HBA 10, HBD 9, PSA 258.51, QED 0.07
Compound (SMILES): O=C(O)Cc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: YHELUJCERLGVBD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.83, ALogP 5.05, HBA 2, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): CC1(C)Cc2c(-c3ccc(Cl)cc3)c(-c3ccccc3)c(CC(=O)O)n2C1
InChIKey: ZINBEYWJECYNBK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 379.89, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.63
Compound (SMILES): O=P(O)(O)C(O)(CCNCCCCc1ccccc1)P(=O)(O)O
InChIKey: JDIWTTKIIXYWHP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.28, ALogP 0.99, HBA 4, HBD 6, PSA 147.32, QED 0.26
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(C(F)(F)F)ccc32)cn1
InChIKey: NOTIPWOOWOXBDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.39, ALogP 5.19, HBA 4, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(C#N)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(N)=O)NC1=O
InChIKey: NVRCIDVDOATWMU-PZBKDITISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 1127.37
Compound (SMILES): O=P(O)(O)C(N1CCSCC1)P(=O)(O)O
InChIKey: RZULBGMWKROXRP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 277.18, ALogP -0.33, HBA 4, HBD 4, PSA 118.3, QED 0.52
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WTCGFNGKABLMFK-JDPFVKLISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1149.41
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c(Br)cccc32)cn1
InChIKey: RGCDNHUOXKLDSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.29, ALogP 4.93, HBA 4, HBD 1, PSA 67.35, QED 0.65
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: ZQZLNUMNWMAXIZ-UNVLAMQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptor was evaluated by displacing [3H]- diprenorphine
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OCc2ccccn2)nc1)N1CCc2c(Cl)cccc21
InChIKey: XLSCFWFTYUTRTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by [3H]ketanserin displacement.
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.84, ALogP 4.3, HBA 4, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): O=P(O)(O)C(N1CCCCC1)P(=O)(O)O
InChIKey: JTLZXDRXWWHVHX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 259.13, ALogP 0.11, HBA 3, HBD 4, PSA 118.3, QED 0.53
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccccc2)c1
InChIKey: RTBPRRSADWSXAD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 548.56, ALogP 2.38, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: SILYLRSFWCVUFM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 562.58, ALogP 2.69, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): CCCN(CCC)C(P(=O)(O)O)P(=O)(O)O
InChIKey: QVGLYOINLUXXHK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 275.18, ALogP 0.75, HBA 3, HBD 4, PSA 118.3, QED 0.51
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cnccc3Cl)nc1)CC2
InChIKey: AGPTZOURDHRCAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.28, ALogP 5.48, HBA 4, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): O=P(O)(O)C(Nc1ccccn1)P(=O)(O)O
InChIKey: OEAFYMDEEMRBOS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 268.1, ALogP 0.13, HBA 4, HBD 5, PSA 139.98, QED 0.49
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(c2ccccc2)c2ccccc2)NC1=O
InChIKey: PBCRELBKGRVORN-DFVFADGESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1244.55
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@H](C(N)=O)C(c2ccccc2)c2ccccc2)NC1=O
InChIKey: NUBKAVGOKIBUDW-DZDBGDIESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1203.51
Compound (SMILES): CN(CCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: CCUVTLJATBXQHJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.28, ALogP 0.94, HBA 4, HBD 5, PSA 138.53, QED 0.41
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1cccc(S(=O)(=O)N(CC(=O)O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: IYEVXJPUTMBOTO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 562.58, ALogP 2.69, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(=O)(=O)N(CC(=O)O)Cc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIKey: UTVAYVOWTJFEEU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 562.58, ALogP 2.69, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(=O)(=O)N(CC(=O)NO)Cc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIKey: SKADGQGCAOBKKC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 577.6, ALogP 2.11, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1)NO
InChIKey: HGCCQMHYESJBML-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 598.02, ALogP 2.45, HBA 9, HBD 4, PSA 205.12, QED 0.15
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)c1)NO
InChIKey: XCCIACQOXSWRJQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 581.56, ALogP 1.94, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccccc2)c1)NO
InChIKey: CSPDSJARPZQPMQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 563.57, ALogP 1.8, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccccn1)P(=O)(O)O
InChIKey: XXNASZAYANFLID-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccccc1)P(=O)(O)O
InChIKey: DNTYYKAZXNGNBX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 367.9 nM (pChEMBL 6.429999828338623)
Descriptors: MW 282.12, ALogP 0.23, HBA 3, HBD 5, PSA 135.29, QED 0.5
Compound (SMILES): COc1ccccc1CN[C@H]1[C@@H]2CCC[C@@H]2N[C@H]1c1ccccc1
InChIKey: NDMOYPJHBNNRIM-ZFMNYDKASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards human NK-1 receptor in IM-9 cells using [3H]SP of substance P antagonist
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 322.45, ALogP 3.67, HBA 3, HBD 2, PSA 33.29, QED 0.88
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: CMAZOTLBTNGGSS-TVEITAAYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1145.4
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)CNC1=O
InChIKey: URGHEMXGVHHWOC-DBUBICOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1135.39
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cncnc3C)nc1)CC2
InChIKey: YHPSNTANVVYMJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.4, ALogP 4.89, HBA 5, HBD 1, PSA 80.24, QED 0.64
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cnccc3C)nc1)CC2
InChIKey: LVSAENFYLMSCED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 394.86, ALogP 5.13, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3Cl)nc1)CC2
InChIKey: LPJUSCDLIIKTBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 415.28, ALogP 5.48, HBA 4, HBD 1, PSA 67.35, QED 0.58
Compound (SMILES): CN(CCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: GSOPCSRILKZIPB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 353.25, ALogP 0.55, HBA 4, HBD 5, PSA 138.53, QED 0.43
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: RGDPJPMKLABBRX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 583, ALogP 3.03, HBA 8, HBD 3, PSA 193.09, QED 0.24
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OCc3ccncc3)nc1)CC2
InChIKey: UCAXYFBSKDHLRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by [3H]ketanserin displacement.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.86, ALogP 4.61, HBA 4, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3cnccn3)nc1)CC2
InChIKey: VBVQALLSEUJYOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by [3H]ketanserin displacement.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 429.4, ALogP 4.37, HBA 5, HBD 1, PSA 80.24, QED 0.67
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2cccc(F)c2)CSSC[C@H](C(=O)N[C@@H](Cc2cccc(F)c2)C(N)=O)NC1=O
InChIKey: XXEIFBVIMQQYBX-HGYOODBQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1113.33
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc(F)cc2)CSSC[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: LTACDVAIRNGSCW-JYHYLWLUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1113.33
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(F)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: DFKGFOFSEQICAI-RRBMOYSISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1102.3
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(Br)ccc32)cn1
InChIKey: UYDOGWHFDKBYAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.29, ALogP 4.93, HBA 4, HBD 1, PSA 67.35, QED 0.65
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(Oc3cccnc3C)cc1C)CC2
InChIKey: LGELKLOINROYEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 458.44, ALogP 5.51, HBA 5, HBD 1, PSA 76.58, QED 0.56
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: YDCLZJDJJGSFJZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 566.55, ALogP 2.52, HBA 8, HBD 3, PSA 193.09, QED 0.24