lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO/N=C(\CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O
InChIKey: DQFPEYARZIQXRM-LTGZKZEYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibitory concentration against rat heart ACC by the carboxylation of acetyl-CoA with [14C]-HCO3- to form [14C]-malonyl CoA; 18-40 uM
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.44, ALogP 4.67, HBA 4, HBD 1, PSA 58.89, QED 0.63
Compound (SMILES): COc1ccc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2c1
InChIKey: KPFQUAOOMMHSJZ-MGPUTAFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 421.5, ALogP 2.37, HBA 6, HBD 1, PSA 76.56, QED 0.68
Compound (SMILES): COc1ccc([C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2NS(=O)(=O)c2ccccc2)cc1OC1CCCC1
InChIKey: TZJPMCZVQHEUFW-RRPNLBNLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 550.68, ALogP 5.1, HBA 6, HBD 1, PSA 94.17, QED 0.4
Compound (SMILES): COc1ccc([C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2NC(=O)OC(C)(C)C)cc1OC1CCCC1
InChIKey: ALLNWETVXMAYBL-BJKOFHAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 510.63, ALogP 5.65, HBA 6, HBD 1, PSA 86.33, QED 0.52
Compound (SMILES): CC(C1CC1)N(O)C(N)=O
InChIKey: ONTFHZFXGFXPJM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 144.17, ALogP 0.55, HBA 2, HBD 2, PSA 66.56, QED 0.44
Compound (SMILES): NC(=O)N(O)Cc1ccc(/C=C/c2cccs2)s1
InChIKey: CDOVRPFCBIJNHY-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 280.37, ALogP 3.25, HBA 4, HBD 2, PSA 66.56, QED 0.67
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccccc1)C(=O)O)C(=O)O
InChIKey: TYAXDMDRDFQFHK-SQMDOARZSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 263.29, ALogP 1.59, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): Cc1cc(/C=C2\CN3CCC2CC3)on1
InChIKey: WJMKWBQPBBUJHD-YRNVUSSQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 2.09, HBA 3, HBD 0, PSA 29.27, QED 0.7
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccc(N(C)C)cc1)NC(=O)C(C)(C)C
InChIKey: ZQBVJORJJUYVRS-WZVBORGVSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 559.84, ALogP 7.13, HBA 5, HBD 3, PSA 90.9, QED 0.12
Compound (SMILES): NC(=O)N(O)Cc1sccc1Sc1ccccc1
InChIKey: CGHXWUQAPQHWHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 280.37, ALogP 3.17, HBA 4, HBD 2, PSA 66.56, QED 0.67
Compound (SMILES): N/C(=N\CCC(c1cccc(N)c1)c1ccccn1)NCCCc1c[nH]cn1
InChIKey: ZVJWXSZIONDMGN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 377.5, ALogP 2.45, HBA 4, HBD 4, PSA 118, QED 0.2
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOCCO
InChIKey: RCOKDYWZGPZTNB-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.54, ALogP 6.14, HBA 2, HBD 1, PSA 29.46, QED 0.26
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOCCF
InChIKey: IQSVJSKNMWOMHG-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.54, ALogP 7.12, HBA 1, HBD 0, PSA 9.23, QED 0.2
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)NCC
InChIKey: CIXKMOKCEUDUJA-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 361.57, ALogP 6.88, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): Cc1nccn1CCCCc1ccc(C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)cc1
InChIKey: XSCWSEUDIADRCA-XZYIFBDUSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Compound was tested for its inhibitory activity against Candida albicans N-Myristoyltransferase (NMT)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 610.84, ALogP 3.5, HBA 7, HBD 5, PSA 151.37, QED 0.15
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(-c5ccccc5)csc4c3=O)C[C@@H]21
InChIKey: VMZJRPSZTYTUEY-GHTZIAJQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 473.6, ALogP 4.09, HBA 6, HBD 1, PSA 67.33, QED 0.47
Compound (SMILES): COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1
InChIKey: JARQYZBFRPHGBC-XJKSGUPXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 427.53, ALogP 2.43, HBA 7, HBD 1, PSA 76.56, QED 0.68
Compound (SMILES): COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1Cl
InChIKey: CPYTXHMLULQLQU-KBXCAEBGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 455.94, ALogP 3.02, HBA 6, HBD 1, PSA 76.56, QED 0.64
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccc(C)c4c3=O)C[C@@H]21
InChIKey: HZFDWJNIIKVQER-QFBILLFUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 405.5, ALogP 2.67, HBA 5, HBD 1, PSA 67.33, QED 0.72
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NC
InChIKey: JOBBYDDNTZTZMO-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 332.53, ALogP 5.67, HBA 1, HBD 2, PSA 41.13, QED 0.31
Compound (SMILES): Cc1cc(C(C)N(O)C(N)=O)c(C)o1
InChIKey: UFGWNRDPRXMVCQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 198.22, ALogP 1.73, HBA 3, HBD 2, PSA 79.7, QED 0.56
Compound (SMILES): NC(=O)N(O)Cc1ccoc1
InChIKey: DVVJXNXFFXLFAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 156.14, ALogP 0.55, HBA 3, HBD 2, PSA 79.7, QED 0.48
Compound (SMILES): C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O
InChIKey: MMSNEKOTSJRTRI-LLVKDONJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: 5-lipoxygenase Inhibitory activity was measured by enzyme immunoassay using human whole blood stimulated with calcium ionophore (A23187) and LTB4 (leukotriene B4)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.37, ALogP 2.99, HBA 3, HBD 2, PSA 66.56, QED 0.52
Compound (SMILES): CC(/C(F)=C/c1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O
InChIKey: BGCFRWIEUHDRBA-JYRVWZFOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 324.28, ALogP 3.68, HBA 4, HBD 2, PSA 88.93, QED 0.65
Compound (SMILES): CNCC12Cc3ccc(O)cc3C(C)(CCC1N)C2
InChIKey: OIWAOFDWJNPNPF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 260.38, ALogP 1.92, HBA 3, HBD 3, PSA 58.28, QED 0.76
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(=O)C(C)C
InChIKey: XTWYADQOIICZPU-WKKBHVDPSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 503.73, ALogP 6.07, HBA 5, HBD 3, PSA 100.55, QED 0.15
Compound (SMILES): COc1ccc2c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)[nH]c2c1
InChIKey: GWTJWBBBBACSBB-MGPUTAFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 421.5, ALogP 2.37, HBA 6, HBD 1, PSA 76.56, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1COCC1=O
InChIKey: VWNRZEDBERAUKL-XJDOXCRVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.47, ALogP 2.58, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): C[C@H](NC[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: RFXFSYKJNTUDSB-XJBRGVOTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 932.18, ALogP -1.01, HBA 13, HBD 13, PSA 365.31, QED 0.04
Compound (SMILES): N#CN/C(=N\[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)Nc1ccccc1
InChIKey: HIZRZNHRCIBJRD-LSDHHAIUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 404.26, ALogP 3.84, HBA 4, HBD 4, PSA 109.54, QED 0.27
Compound (SMILES): O=C(O)[C@H]1C[C@H](/N=C(\S)Nc2ccccc2)c2c(Cl)cc(Cl)cc2N1
InChIKey: NXURUXHHGGAABF-UONOGXRCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 396.3, ALogP 4.7, HBA 3, HBD 4, PSA 73.72, QED 0.34
Compound (SMILES): C#CCOCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: JJRDCGOPXAITEI-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.54, ALogP 6.78, HBA 1, HBD 0, PSA 9.23, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NCCO
InChIKey: UTJXDMXYAUJWRW-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 362.56, ALogP 5.03, HBA 2, HBD 3, PSA 61.36, QED 0.27
Compound (SMILES): C=CCOCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: HYRCOFHBTLBSQW-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 330.56, ALogP 7.33, HBA 1, HBD 0, PSA 9.23, QED 0.2
Compound (SMILES): COC(=O)[C@@H]1CN(C(=O)OC)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
InChIKey: CKHXIYDCQPVVOE-JKSUJKDBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.44, ALogP 2.97, HBA 6, HBD 0, PSA 74.3, QED 0.73
Compound (SMILES): COC(=O)N1C[C@@H](C#N)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: LITCGJWHJXCYGN-ZBFHGGJFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 344.41, ALogP 3.32, HBA 5, HBD 0, PSA 71.79, QED 0.84
Compound (SMILES): COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)O)cc1OC1CCCC1
InChIKey: MRPROSGBPDUGHZ-DLBZAZTESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 405.49, ALogP 4.05, HBA 5, HBD 1, PSA 85.3, QED 0.8
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NC(C)C
InChIKey: WBSLDSCOACRTJM-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 360.59, ALogP 6.45, HBA 1, HBD 2, PSA 41.13, QED 0.26
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NCC
InChIKey: XFTXDUUQZWTDSQ-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 346.56, ALogP 6.06, HBA 1, HBD 2, PSA 41.13, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CCCCN)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: YPDCLFNFVCYMMY-ACDZEGOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1094.5
Compound (SMILES): Cc1ccc(NC(=O)N[C@H]2C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIKey: SPFYQISIAZRTPO-LSDHHAIUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.26, ALogP 4.43, HBA 3, HBD 4, PSA 90.46, QED 0.62
Compound (SMILES): Cc1occc1CN(O)C(N)=O
InChIKey: ZRYFUVKPRAATQW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 170.17, ALogP 0.86, HBA 3, HBD 2, PSA 79.7, QED 0.51
Compound (SMILES): Cc1cc(CN(O)C(N)=O)c(C)o1
InChIKey: QKCSKSHHLYJUBY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 184.19, ALogP 1.17, HBA 3, HBD 2, PSA 79.7, QED 0.53
Compound (SMILES): CC(c1ccccc1Oc1ccccc1)N(O)C(=O)c1ccccc1
InChIKey: TYLCTLINRMWDTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 333.39, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): CC(CO/N=C/c1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O
InChIKey: SHMZBVZFUQIFDH-QGMBQPNBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.31, ALogP 2.72, HBA 6, HBD 2, PSA 110.52, QED 0.46
Compound (SMILES): CCCCOc1ccc(OCCN(O)C(C)=O)cc1
InChIKey: CRCYFACTZVFPIS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 267.32, ALogP 2.48, HBA 4, HBD 1, PSA 59, QED 0.45
Compound (SMILES): CCCCOc1ccc(CCC(C)N(O)C(C)=O)cc1
InChIKey: HVBZUKBIXCRUAU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 279.38, ALogP 3.42, HBA 3, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): CN1CNC2CCC3(C)CC2(Cc2ccc(O)cc23)C1
InChIKey: AFTHUEYDCBUGFM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 272.39, ALogP 2.24, HBA 3, HBD 2, PSA 35.5, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)NC1COCC1=O
InChIKey: DEYCSHZGBVSABQ-RGURZIINSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 256.3, ALogP -0.38, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(C)C)cc1)C(=O)NC1COCC1=O
InChIKey: HGQYNEJDJIDFBY-BHWOMJMDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 360.45, ALogP 2.04, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): CCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: DGZARDVMPOFZHA-GDBMZVCRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.51, ALogP 3.1, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): COCCOC(=O)N(C)C1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: KVUZGLYOUHGFEF-SLXFGWRHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 9829 nM (pChEMBL 5.010000228881836)
Descriptors: MW 534.63, ALogP 3.37, HBA 7, HBD 2, PSA 131.47, QED 0.42
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NCCF
InChIKey: ZNDRUZOGIIWDGZ-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 364.55, ALogP 6.01, HBA 1, HBD 2, PSA 41.13, QED 0.26
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NCC(C)C
InChIKey: FZOGFFNFVAADJW-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 374.61, ALogP 6.7, HBA 1, HBD 2, PSA 41.13, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: UBTGPGOCOVJAAP-TTYQAKDZSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 995.28, ALogP 3.32, HBA 10, HBD 9, PSA 255.85, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCSC)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: LYKVIOYOXYFAIO-COAUODGLSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1023.32
Compound (SMILES): COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
InChIKey: PTQHMJVVVHYTAT-FCHUYYIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.54, ALogP 4.54, HBA 6, HBD 0, PSA 74.3, QED 0.57
Compound (SMILES): COc1cc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)ccc1O
InChIKey: HCAGTMLWEWVIJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q03114
Assay: Inhibition of rat fetal brain CDK5 assessed as phosphorylated histone H1 levels by immuno-precipitation
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.37, ALogP 2.91, HBA 9, HBD 2, PSA 116.82, QED 0.64
Compound (SMILES): Cc1cc(C)c2c(c1)N(C)CC(C1=NCCN1)O2
InChIKey: OZFWWNSMBPWOOR-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 245.33, ALogP 1.5, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): CCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: OPPSVVRCTWTXLK-SJORKVTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.49, ALogP 1.94, HBA 4, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC4(C3)OCCO4)cc2)cc1
InChIKey: KVNBSMBKXVJFRN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 461.54, ALogP 3.03, HBA 6, HBD 2, PSA 111.16, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)CN2
InChIKey: AXGQSWAGPJPUTJ-OXJNMPFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.54, ALogP 3.2, HBA 6, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): CCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: FDMDTOXXLRGLMS-PKTZIBPZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.63, ALogP 4.86, HBA 3, HBD 3, PSA 95.5, QED 0.28
Compound (SMILES): O=C(O)CC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCC1
InChIKey: AHLONZJYCGNSFG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibitory activity against Adenosine A1 Receptor using [3H]CHA in rat cortical membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.48, ALogP 4.48, HBA 6, HBD 1, PSA 89.49, QED 0.51
Compound (SMILES): CCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: KCPCRNOCKZPKFZ-PKTZIBPZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 461.65, ALogP 4.28, HBA 4, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): O=C(O)CCCn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
InChIKey: FKJPZJACCBMNKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity at bovine Adenosine A1 receptor.
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 374.4, ALogP 3.09, HBA 6, HBD 1, PSA 89.49, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: SSNRGEULLFASJG-SXOMAYOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 517.76, ALogP 5.84, HBA 4, HBD 4, PSA 107.53, QED 0.09
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: VYZAHLCBVHPDDF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 202.55, ALogP 2.16, HBA 4, HBD 0, PSA 86.28, QED 0.54
Compound (SMILES): CCC(=O)N1C[C@@H](C(=O)OC)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: QAPZHNDHJZHKPX-DLBZAZTESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 375.47, ALogP 3.14, HBA 5, HBD 0, PSA 65.07, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1CN(C(=O)OC(C)C)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
InChIKey: TVEMHHMOFUAKMT-ZWKOTPCHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 405.49, ALogP 3.75, HBA 6, HBD 0, PSA 74.3, QED 0.67
Compound (SMILES): CCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: MYFICVJSVBCBLS-MSOLQXFVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 376.5, ALogP 2.91, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): COC(=O)N1C[C@@H](C(C)=O)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: XRUNGFIMYAZVGB-IRXDYDNUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.44, ALogP 3.39, HBA 5, HBD 0, PSA 65.07, QED 0.8
Compound (SMILES): COC(=O)N1C[C@@H]([N+](=O)[O-])[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: XNOQHNXYNADYBE-LSDHHAIUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 364.4, ALogP 2.83, HBA 6, HBD 0, PSA 91.14, QED 0.59
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)c(OC)ccc4c3=O)C[C@@H]21
InChIKey: KQQGSWIVATVKRC-HNAYVOBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 451.52, ALogP 2.38, HBA 7, HBD 1, PSA 85.79, QED 0.62
Compound (SMILES): CCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: CNVCLEPNZAFTKK-RTWAWAEBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.59, ALogP 3.5, HBA 4, HBD 4, PSA 107.53, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GJIKNAOMJVWUCN-RPBOFIJWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.7, ALogP 5.06, HBA 4, HBD 4, PSA 107.53, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)NC1COCC1=O
InChIKey: RERFNCJGKXYXIT-LSLKUGRBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 354.35, ALogP 1.19, HBA 4, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO
InChIKey: NJCSEXFBNXQBFK-UXHICEINSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.5, ALogP 1.99, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): COC(=O)c1cc(C)ccc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: LHCOHQUVWQVFLV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 469.93, ALogP 3.85, HBA 8, HBD 2, PSA 127.6, QED 0.52
Compound (SMILES): CN(C)CCCNC(=O)CNC(=O)C(CCSCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCCCN(C)C)NC(=O)OCc1ccccc1
InChIKey: WPTYQEZSJXXXAI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Compound was tested for inhibitory activity against recombinant Trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 772.97, ALogP 1.07, HBA 11, HBD 6, PSA 199.54, QED 0.08
Compound (SMILES): c1cc2c3c(c1)ccn3CC(C1=NCCN1)O2
InChIKey: OPRSMNJWTUIWQC-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 227.27, ALogP 1.4, HBA 4, HBD 1, PSA 38.55, QED 0.8
Compound (SMILES): CCC(=O)[C@@H]1CN(C(=O)OC)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
InChIKey: IFLMZCFBAJHZEP-DLBZAZTESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 375.47, ALogP 3.78, HBA 5, HBD 0, PSA 65.07, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](C)/N=C(/S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O
InChIKey: CHQSJDBGTBPIGO-WSZGNKRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors expressed in CHO cells using [3H]GR-100679 as radioligand
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1189.36
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCC(N)c1ccc([N+](=O)[O-])c2nonc12)NC(=O)c1ccccc1)C(N)=O
InChIKey: PISVQNMMDQNKGS-XPTLQOCUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors expressed in CHO cells using [3H]GR-100679 as radioligand
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1124.27
Compound (SMILES): COC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: MCFIRFCWQQLTDR-LSDHHAIUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 363.41, ALogP 2.88, HBA 5, HBD 1, PSA 85.3, QED 0.87
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N4CCNC4=O)CC3)cc2)cc1
InChIKey: XXCBSIYZQACPFC-OBFZPWGMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 4785 nM (pChEMBL 5.320000171661377)
Descriptors: MW 487.58, ALogP 2.68, HBA 5, HBD 3, PSA 125.04, QED 0.53
Compound (SMILES): CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: SXFDETGXHVKYJE-MOPGFXCFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 405.54, ALogP 2.72, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: QICZKEXYEUFFTG-MSOLQXFVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.51, ALogP 2.33, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): CNCC(O)c1cccc(O)c1F
InChIKey: KFHINOFEYCZOKN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]dihydroalprenolol from adrenergic beta 1 receptor of rat cerebral cortical membranes
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 185.2, ALogP 0.78, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): COC(=O)c1ccc2c(c1)N(C)CC(C1=NCCN1)O2
InChIKey: NVYCNKIKDTYZDB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 275.31, ALogP 0.67, HBA 6, HBD 1, PSA 63.16, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(O)C3)cc2)cc1
InChIKey: SMIPFSAKTAQFJC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 419.5, ALogP 2.64, HBA 5, HBD 3, PSA 112.93, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N4C(=O)CNC4=O)CC3)cc2)cc1
InChIKey: DVNVXZQJDUVWTB-RWWKDMOOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 22927 nM (pChEMBL 4.639999866485596)
Descriptors: MW 501.56, ALogP 2.2, HBA 6, HBD 3, PSA 142.11, QED 0.47
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccc(Cl)c4c3=O)C[C@@H]21
InChIKey: KFPKZTLATJJXHG-WMLDXEAASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 425.92, ALogP 3.01, HBA 5, HBD 1, PSA 67.33, QED 0.7
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: XTNDKIPXZCROEY-UXHICEINSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.57, ALogP 3.11, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): O=Cc1cccc(OCc2ccccc2)c1
InChIKey: JAICGBJIBWDEIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 212.25, ALogP 3.08, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): Br.COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1
InChIKey: GFZHNFOGCMEYTA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 1.9, HBA 5, HBD 2, PSA 88.2, QED 0.85
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)c1ccc([N+](=O)[O-])c2nonc12)NC(=O)c1ccccc1)C(N)=O
InChIKey: VGESPKWXXDKULR-VMDNDVKSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors expressed in CHO cells using [3H]GR-100679 as radioligand
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 1110.24
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12
InChIKey: DMKXWGJIDPBMPT-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [3H]mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 237.69, ALogP 1.07, HBA 3, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(Nc4ccccc4)CC3)cc2)cc1
InChIKey: KHCVBQLHKXPRJT-GMLYINLCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 494.61, ALogP 4.76, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): COC(=O)N1C[C@@H](C(=O)OC(C)(C)C)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: KBPCDSUDLQCWON-ZWKOTPCHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 419.52, ALogP 4.14, HBA 6, HBD 0, PSA 74.3, QED 0.67
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)C1(F)F
InChIKey: WAAOLVVQWSHZNT-ZPAAKOCQSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Metabotropic glutamate receptor 2 agonist activity against forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 195.12, ALogP -0.64, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)c(C)ccc4c3=O)C[C@@H]21
InChIKey: YWCSJTNACFIWMO-LAUBAEHRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 419.53, ALogP 2.98, HBA 5, HBD 1, PSA 67.33, QED 0.71
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(NC(C)=O)ccc4c3=O)C[C@@H]21
InChIKey: CDHRNZXTVNDRBC-HRAATJIYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 448.52, ALogP 2.32, HBA 6, HBD 2, PSA 96.43, QED 0.62
Compound (SMILES): CCN(C)CCOc1cccnc1
InChIKey: IGHCCJIYQAMMPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 180.25, ALogP 1.41, HBA 3, HBD 0, PSA 25.36, QED 0.68
Compound (SMILES): CCC1Cc2ccccc2CN1
InChIKey: DQJWABGLXUIRKS-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity measured against bovine adrenal phenylethanolamine N-methyltransferase(PNMT)
Measurement: Ki = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 161.25, ALogP 2.11, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1
InChIKey: OTVSEAHLIUCIKT-SSDOTTSWSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 192.22, ALogP 1.63, HBA 3, HBD 1, PSA 55.17, QED 0.54
Compound (SMILES): CC1Cc2ccc([N+](=O)[O-])cc2CN1
InChIKey: OTVSEAHLIUCIKT-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 192.22, ALogP 1.63, HBA 3, HBD 1, PSA 55.17, QED 0.54
Compound (SMILES): NC(=O)C1Cc2ccccc2CN1
InChIKey: JFMNKDRNEZZRBW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity measured against bovine adrenal phenylethanolamine N-methyltransferase(PNMT)
Measurement: Ki = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 176.22, ALogP 0.19, HBA 2, HBD 2, PSA 55.12, QED 0.64
Compound (SMILES): Cc1cccnc1N
InChIKey: RGDQRXPEZUNWHX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 1, PSA 38.91, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N(C)S(C)(=O)=O)C3)cc2)cc1
InChIKey: CPDXTLZUFAYJLD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 510.63, ALogP 2.54, HBA 6, HBD 2, PSA 130.08, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: VWVNHRHZTZJGIS-IFMALSPDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 455.68, ALogP 4.87, HBA 4, HBD 4, PSA 107.53, QED 0.13
Compound (SMILES): CCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: JPKRVTXRYYGNMK-TZIWHRDSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 441.66, ALogP 4.48, HBA 4, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): CCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: MYJDKITWUNFHCY-RTWAWAEBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.58, ALogP 4.08, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: GWXMWHCYBJJJND-GDBMZVCRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 371.52, ALogP 2.53, HBA 4, HBD 4, PSA 107.53, QED 0.24