lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCc2c1c1c(c3[nH]c4ccccc4c23)Cc2ccccc2-1
InChIKey: NBGYLHIDCLVBHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 310.36, ALogP 4.14, HBA 1, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): CCc1cc(/C=C/S(N)(=O)=O)cc(C(=O)c2ccccc2)c1
InChIKey: QLMJXRSFPIZIKN-CMDGGOBGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for inhibition of cyclooxygenase-2 in human blood assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 315.39, ALogP 2.74, HBA 3, HBD 1, PSA 77.23, QED 0.86
Compound (SMILES): CCc1cc(/C=C/C(N)=O)cc(C(=O)c2ccccc2)c1
InChIKey: XMEPOMUQTCQNMC-CMDGGOBGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of cyclooxygenase-1 via inhibition of TXB2 generation in the presence of 1 uM arachidonic acid in human platelet
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 279.34, ALogP 2.98, HBA 2, HBD 1, PSA 60.16, QED 0.68
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCN3CCOCC3)co2)cc1)c1cccnc1
InChIKey: OAIFYHJQVYBYOE-JRXWSOMVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 518.61, ALogP 4.27, HBA 7, HBD 2, PSA 117.79, QED 0.32
Compound (SMILES): N=C(N/N=C/c1cccc(C(=N)N)n1)N/N=C/c1cccc(C(=N)N)n1
InChIKey: KWNCZAHKNLRNOR-KVJLFNRQSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 351.38, ALogP -0.47, HBA 7, HBD 7, PSA 198.15, QED 0.21
Compound (SMILES): CCCCNC(=N)N/N=C/c1cccc(C(=N)N)c1
InChIKey: HVBKORMPIPLPHH-GIJQJNRQSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 260.35, ALogP 1.22, HBA 3, HBD 5, PSA 110.14, QED 0.23
Compound (SMILES): CC(C)C(C(=O)O)N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: OXJNORCDTACECD-LKUBXECQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease (Remeasured value)
Measurement: Ki = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 634.73, ALogP 2.22, HBA 8, HBD 5, PSA 165.86, QED 0.17
Compound (SMILES): CCN1C(=O)C(=Cc2ccc(C)s2)C(=O)N(CC)C1=S
InChIKey: ZCYWVVSMXSXIQA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.43, ALogP 2.44, HBA 4, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: UZUKECUQJIATAU-FGTMMUONSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 487.63, ALogP 0.58, HBA 7, HBD 5, PSA 178.58, QED 0.12
Compound (SMILES): N=C(NO)N/N=C/c1cccc(C(=N)N)c1
InChIKey: DELYERRFGRAFKU-WLRTZDKTSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 220.24, ALogP -0.19, HBA 4, HBD 6, PSA 130.37, QED 0.24
Compound (SMILES): COCC(=O)Nc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
InChIKey: SGKBYSBTZYZOJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.38, ALogP 3.12, HBA 7, HBD 3, PSA 105.6, QED 0.6
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIKey: XDBKSWKAJASTAM-IKGGRYGDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.59, ALogP 0.04, HBA 7, HBD 4, PSA 169.79, QED 0.16
Compound (SMILES): NC(N)=NCCC[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIKey: MPJRCZPCQDWBLB-QRVBRYPASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 499.64, ALogP 0.82, HBA 7, HBD 4, PSA 169.79, QED 0.15
Compound (SMILES): N=C(N)N/N=C/c1cccc(C(N)=O)c1
InChIKey: TZADBWLTGCWGKB-WLRTZDKTSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.22, ALogP -0.4, HBA 3, HBD 4, PSA 117.35, QED 0.31
Compound (SMILES): N=C(N)c1cc(-c2ccnc(C(=N)N)c2)ccn1
InChIKey: YYMQJGIRGGDLAL-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 240.27, ALogP 0.71, HBA 4, HBD 4, PSA 125.52, QED 0.47
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCOCc3ccccc3)co2)cc1)c1cccnc1
InChIKey: PTVHLCSHLNBWFT-LUOAPIJWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 525.61, ALogP 5.76, HBA 6, HBD 2, PSA 114.55, QED 0.2
Compound (SMILES): S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1
InChIKey: QFVAWNPSRQWSDU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro inhibition of [3H]- [p-Cl-Phe4]DPDPE binding to Opioid receptor delta 1 using rat brain membranes.
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 314.48, ALogP 3.94, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COCC(=O)Nc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: CQAALERBHGGYLB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.8, ALogP 3.76, HBA 6, HBD 2, PSA 85.37, QED 0.67
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1)C(=O)c1nccs1
InChIKey: IICSAVYZHWLLLQ-MSOLQXFVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 470.6, ALogP 1.7, HBA 6, HBD 4, PSA 141.27, QED 0.17
Compound (SMILES): O=C(c1nccs1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: LPDUJIYPFMOVDG-MOPGFXCFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 425.55, ALogP 3.33, HBA 5, HBD 0, PSA 70.58, QED 0.64
Compound (SMILES): N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: KRNDIPHOJLIHRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 1.76, HBA 6, HBD 1, PSA 74.07, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@@H]2SC[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: TVMPRXGFXMXJRH-FQLARGJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for opioid receptor type, human Opioid receptor mu 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 904.54, ALogP -1.05, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2SC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: TVMPRXGFXMXJRH-WKOTZWELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for opioid receptor type, human Opioid receptor mu 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 904.54, ALogP -1.05, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
InChIKey: UXTWDPHPOWZONL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 341.37, ALogP 3.11, HBA 7, HBD 2, PSA 85.73, QED 0.64
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
InChIKey: XHXOJKOXEKXDSQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 329.33, ALogP 3.54, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(C)C
InChIKey: JDJGPYKZQFCHTJ-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 359.6, ALogP 6.9, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): N#Cc1cc(/C=C/S(N)(=O)=O)cc(C(=O)c2ccccc2)c1
InChIKey: HGNVNEHXVGVEEW-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of cyclooxygenase-1 by inhibition of TXB2 generation with 1 uM arachidonic acid in human platelets
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 312.35, ALogP 2.05, HBA 4, HBD 1, PSA 101.02, QED 0.87
Compound (SMILES): N=C(N)N/N=C/c1cccc(C(=N)N)c1
InChIKey: SFXSADFJEYLJLW-LHHJGKSTSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 204.24, ALogP -0.21, HBA 3, HBD 5, PSA 124.13, QED 0.27
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCCn1ccnn1
InChIKey: SAZIXFAROZCPDO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.27, ALogP 4.09, HBA 8, HBD 1, PSA 86.98, QED 0.43
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)NC(C)(C)CO
InChIKey: AFDIXUDCQBFWPO-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 377.61, ALogP 5.81, HBA 3, HBD 3, PSA 52.49, QED 0.17
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: YHUIUSRCUKUUQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COc1cc2c(Nc3ccc(C#N)cc3F)ncnc2cc1OCCn1ccnn1
InChIKey: UGVYZLLHULWGLZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 405.39, ALogP 3.06, HBA 9, HBD 1, PSA 110.77, QED 0.5
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: UOHMQWQGAJAUGT-HXEYYKLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 652.74, ALogP 2.43, HBA 8, HBD 6, PSA 157.58, QED 0.13
Compound (SMILES): COCCOc1cc2nncc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: DUQXHJPGYOWVMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 377.8, ALogP 4.2, HBA 6, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): COCCOc1cc2nncc(Nc3cc(O)c(Cl)cc3F)c2cc1OC
InChIKey: JDPAKZCGVWMFFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.8, ALogP 3.91, HBA 7, HBD 2, PSA 85.73, QED 0.59
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@@H](C)O
InChIKey: HTNMZCWZEMNFCR-FQPARAGTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3F)c2cc1OC
InChIKey: MBQWMGKHDDVEPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 299.31, ALogP 3.53, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): COc1ccc(CCCNC(=O)c2coc(-c3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)n2)cc1
InChIKey: STXGLNVWWYTFOV-HIUVJMHLSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 539.63, ALogP 6.18, HBA 6, HBD 2, PSA 114.55, QED 0.18
Compound (SMILES): CC(=O)c1cc(/C=C/S(N)(=O)=O)cc(C(=O)c2ccccc2)c1
InChIKey: PLAOHLPEZSUPBW-BQYQJAHWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of cyclooxygenase-1 by inhibition of TXB2 generation with 1 uM arachidonic acid in human platelets
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 329.38, ALogP 2.38, HBA 4, HBD 1, PSA 94.3, QED 0.85
Compound (SMILES): NS(=O)(=O)/C=C/c1cc(CO)cc(C(=O)c2ccccc2)c1
InChIKey: SYPLJSPPNMWDAH-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of cyclooxygenase-1 by inhibition of TXB2 generation with 1 uM arachidonic acid in human platelets
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 317.37, ALogP 1.67, HBA 4, HBD 2, PSA 97.46, QED 0.82
Compound (SMILES): COCCOc1cc2nccc(Nc3cc(O)c(Cl)cc3F)c2cc1OC
InChIKey: QGRWLEOULVUBBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 392.81, ALogP 4.51, HBA 6, HBD 2, PSA 72.84, QED 0.58
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR-7 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CCc1cc(C(=O)c2ccccc2)ccc1/C=C/S(N)(=O)=O
InChIKey: VYSLHVPRDSHMNT-ZHACJKMWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of cyclooxygenase-1 via inhibition of TXB2 generation in the presence of 1 uM arachidonic acid in human platelets at concentration of 10 uM
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.39, ALogP 2.74, HBA 3, HBD 1, PSA 77.23, QED 0.86
Compound (SMILES): C[C@H]1OC(n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RGIGEXFJZVCYJT-JTWWZTCWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 319.37, ALogP 0.82, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): N[C@]1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-LLVKDONJSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCCO[N+](=O)[O-])c1
InChIKey: KBRHBMIGHCGCJC-OBGWFSINSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 406.39, ALogP 2.69, HBA 9, HBD 1, PSA 129.72, QED 0.23
Compound (SMILES): N=C(N)N/N=C/c1ccnc(C(=N)N)n1
InChIKey: NYQJOMOBQZPZLE-QLKAYGNNSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 206.21, ALogP -1.42, HBA 5, HBD 5, PSA 149.91, QED 0.23
Compound (SMILES): N=C(N)N/N=C/c1ccnc(C(=N)N)c1
InChIKey: DYJLAVXMPYIMOT-LNKIKWGQSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 205.22, ALogP -0.82, HBA 4, HBD 5, PSA 137.02, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1[C@@H](C)[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: YQDQZNIFGIPRHF-SLQMXCKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPDPE as radioligand.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 687.89, ALogP 2.29, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): N=C(NN)c1cccc(/C=N/N=C(N)N)n1
InChIKey: DFMYPXFRJYKZTA-YIXHJXPBSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 220.24, ALogP -1.52, HBA 5, HBD 5, PSA 151.55, QED 0.18
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1ccnn1
InChIKey: ZDUNROKMXDSWQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.83, ALogP 3.85, HBA 8, HBD 1, PSA 86.98, QED 0.49
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1cncn1
InChIKey: SXCPGBVLGDVEHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.83, ALogP 3.85, HBA 8, HBD 1, PSA 86.98, QED 0.49
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCCN1CCOCC1
InChIKey: HFMHGWWJWDMFFN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.94, ALogP 4.67, HBA 7, HBD 1, PSA 68.74, QED 0.47
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC1=NCCO1
InChIKey: SOTODSFNXCLCGH-KTKRTIGZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 307.52, ALogP 6.45, HBA 2, HBD 0, PSA 21.59, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nccs1
InChIKey: NBVCNSDMMKDXDV-SDHSZQHLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 619.75, ALogP 2.6, HBA 8, HBD 5, PSA 179.6, QED 0.08
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: OIBTVJVQDWMNGS-AQNXPRMDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 527.65, ALogP 0.6, HBA 7, HBD 4, PSA 172.87, QED 0.14
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)C[C@@H]2COCc2ccccc2)cc1
InChIKey: VWSDZLWAIZCEJG-FFGQRACBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro inhibition of [3H]deltorphin binding to Opioid receptor delta 1 using rat brain membranes.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 534.74, ALogP 7.18, HBA 4, HBD 1, PSA 35.94, QED 0.25
Compound (SMILES): N=C(NN)N/N=C/c1cccc(C(=N)N)n1
InChIKey: LCIMLTPYCJMYNE-YIXHJXPBSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 220.24, ALogP -1.31, HBA 5, HBD 6, PSA 149.05, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: GDFJLRYCRUZCCR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro inhibition of [3H]deltorphin binding to Opioid receptor delta 1 using rat brain membranes.
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.61, ALogP 6.73, HBA 2, HBD 1, PSA 23.47, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1c(C)no[n+]1[O-]
InChIKey: BNQZMULJQIFEOF-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 429.43, ALogP 2.62, HBA 9, HBD 1, PSA 130.32, QED 0.42
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2c(C#N)no[n+]2[O-])c1
InChIKey: AAAYQVKOMGVVHV-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 440.41, ALogP 2.18, HBA 10, HBD 1, PSA 154.11, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2c(C(N)=O)no[n+]2[O-])c1
InChIKey: ZBTARPNSCPWCMV-HMMYKYKNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.43, ALogP 1.41, HBA 10, HBD 2, PSA 173.41, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCl
InChIKey: SCJNCDSAIRBRIA-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 365.99, ALogP 6.49, HBA 1, HBD 1, PSA 29.1, QED 0.19
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCOc3ccccc3)co2)cc1)c1cccnc1
InChIKey: SXIFZKGCEZUKRA-KBKYJPHKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 511.58, ALogP 5.62, HBA 6, HBD 2, PSA 114.55, QED 0.22
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C)CO
InChIKey: IPVYNYWIRWMRHH-JPMGXVIASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 339.56, ALogP 5.52, HBA 2, HBD 2, PSA 49.33, QED 0.27
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](C)CO
InChIKey: ADRRUPVKLINJKD-FNUGXZCYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 337.55, ALogP 5.3, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZDRADNOKATWGBW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro inhibition of [3H]deltorphin binding to Opioid receptor delta 1 using rat brain membranes.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 413.61, ALogP 6.73, HBA 2, HBD 1, PSA 23.47, QED 0.5
Compound (SMILES): CNC(=O)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PAXXXZVJWGPTHT-ATJVVDHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.39, ALogP -1, HBA 11, HBD 4, PSA 152.88, QED 0.5
Compound (SMILES): O=C(OCc1ccc(O)cc1)N1CSC(=S)N(Cc2ccccc2)C1
InChIKey: WYPOLZMFZQNXQO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro inhibition of [3H]- [p-Cl-Phe4]DPDPE binding to Opioid receptor delta 1 using rat brain membranes.
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 374.49, ALogP 3.78, HBA 5, HBD 1, PSA 53.01, QED 0.82
Compound (SMILES): N=C(NN)N/N=C/c1cccc(C(=N)N)c1
InChIKey: VPKRZCQRCZSSMS-LHHJGKSTSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 219.25, ALogP -0.71, HBA 4, HBD 6, PSA 136.16, QED 0.17
Compound (SMILES): N=C(N)c1cccc(/C=N/N=C(\N)N/N=C/c2cccc(C(=N)N)c2)c1
InChIKey: NSHBIZYDZBQOQB-WDBPGAOMSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 349.4, ALogP 0.53, HBA 5, HBD 6, PSA 174.87, QED 0.25
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: YURCDSVPGYKHDQ-ROUUACIJSA-N
Target: Calpain-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O14815
Assay: Inhibition of human recombinant mini-CAPN9 pre-incubated for 10 mins before calpain FRET peptide 5-FAM /QXL520 substrate addition by FLIPR assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 362.47, ALogP 3.06, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCCOc3ccccc3)co2)cc1)c1cccnc1
InChIKey: LACPPBQCKQXQIH-IPPBACCNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 553.66, ALogP 6.79, HBA 6, HBD 2, PSA 114.55, QED 0.15
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1nonc1C#N
InChIKey: LCLCEMQUHSEJAD-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 424.41, ALogP 2.94, HBA 10, HBD 1, PSA 140.06, QED 0.55
Compound (SMILES): CCCCOc1ccc(-n2cnc(C)c2)cc1
InChIKey: ITXWTUUAROJZDN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CC(C)C(C(=O)O)N(C)C(=O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(=O)O)C(C)C)OCc1ccccc1
InChIKey: GJPVONFLVJBXNU-IJYLFTOZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 600.71, ALogP 3.04, HBA 7, HBD 3, PSA 153.91, QED 0.25
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: NPWARPHZHOFXPU-DTXPUJKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 624.74, ALogP 2.94, HBA 7, HBD 6, PSA 175.54, QED 0.13
Compound (SMILES): O=C(O)/C=C(\CC(=O)O)C(=O)O
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 174.11, ALogP -0.44, HBA 3, HBD 3, PSA 111.9, QED 0.5
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O)OCc1ccccc1
InChIKey: AHAVBKNGKPWROK-ZDQTVZPGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 636.75, ALogP 3.46, HBA 7, HBD 5, PSA 137.35, QED 0.15
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N(C)C)cc3)C2=O)cc1
InChIKey: ACQPTINNLFSDRI-BFAHVLGLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.58, ALogP 5.07, HBA 3, HBD 2, PSA 71.25, QED 0.31
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCCO[N+](=O)[O-]
InChIKey: OEMOFQQSFOYXJB-OBGWFSINSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 406.39, ALogP 2.69, HBA 9, HBD 1, PSA 129.72, QED 0.23
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCOc3ccccc3)co2)cc1)c1cccnc1
InChIKey: UTAFETDONDFNBQ-XODNFHPESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 539.63, ALogP 6.4, HBA 6, HBD 2, PSA 114.55, QED 0.17
Compound (SMILES): C/C(=N\N=C(N)N)c1cccc(C(=N)N)c1
InChIKey: SUXPORYFMJBFHU-GIDUJCDVSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 218.26, ALogP -0.03, HBA 3, HBD 4, PSA 126.63, QED 0.32
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: JHWOURGIDUVUSO-KLCVKJMQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.45, ALogP 3.47, HBA 3, HBD 4, PSA 116.81, QED 0.38
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: SCZBXBBBMCBNSK-OZNQKUEASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 386.5, ALogP 4.25, HBA 3, HBD 4, PSA 116.81, QED 0.36
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1no[n+]([O-])c1C
InChIKey: IOHMUFHBGKHXLH-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 429.43, ALogP 2.62, HBA 9, HBD 1, PSA 130.32, QED 0.42
Compound (SMILES): CCCCOc1ccc(-c2cc[n+](C)[nH]2)cc1
InChIKey: VMKNDIQDOBATQU-UHFFFAOYSA-O
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 231.32, ALogP 2.69, HBA 1, HBD 1, PSA 28.9, QED 0.62
Compound (SMILES): CCCCOc1ccc(-c2ccnn2C)cc1
InChIKey: DWBVBONATVNRGC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 69900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 230.31, ALogP 3.27, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(-c2oncc2C)cc1
InChIKey: KWEADCNYIUWGLT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 231.29, ALogP 3.83, HBA 3, HBD 0, PSA 35.26, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)CC3CCCCC3)C2=O)c1
InChIKey: RVEWFAPZRMGDTO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was evaluated for its ability to displace [3H]-L-364,718 from Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 522.65, ALogP 5.87, HBA 4, HBD 2, PSA 90.87, QED 0.41
Compound (SMILES): CCOC(C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: ZGDQUQUBRNXFSB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.54, ALogP 5.09, HBA 4, HBD 2, PSA 63.49, QED 0.39
Compound (SMILES): CC/C(=N\N=C(N)N)c1cccc(C(=N)N)c1
InChIKey: OKYVWBONGNEVLA-CXUHLZMHSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 232.29, ALogP 0.36, HBA 3, HBD 4, PSA 126.63, QED 0.34
Compound (SMILES): CCCCOc1ccc(-c2cc(C)no2)cc1
InChIKey: XEKAEMQSBUSNIO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 231.29, ALogP 3.83, HBA 3, HBD 0, PSA 35.26, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: CNBCNQRFXCKGJF-MUUNZHRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was evaluated for its ability to displace [3H]-L-364,718 from Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.6, ALogP 5.09, HBA 4, HBD 2, PSA 90.87, QED 0.5
Compound (SMILES): O=c1ccoc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: IRRPXMUZTPWEPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to rat frontal cortex membrane 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 422.46, ALogP 4.72, HBA 6, HBD 0, PSA 68.71, QED 0.42
Compound (SMILES): N=C(N)c1cccc(-c2ccnc(C(=N)N)n2)c1
InChIKey: BGDLTUWGRGDBIB-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.27, ALogP 0.71, HBA 4, HBD 4, PSA 125.52, QED 0.47
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: NTOPOHYVAZXHQE-LKNRODPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 414.55, ALogP 5.04, HBA 3, HBD 4, PSA 116.81, QED 0.32
Compound (SMILES): CCCCOc1ccc(-c2cnco2)cc1
InChIKey: PSSBWTPALOUROH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4c(c(-c5ccccc5)cn4Cc4ccccc4)C[C@@]4(O)C(C2)N(C)CC[C@]314
InChIKey: KBKTWSOCLDXSQT-OSLYBJCVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards recombinant human Opioid receptor delta 1 transfected in to CHO cells for the displacement of [3H]Cl-DPDPE (delta)
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 504.63, ALogP 5.13, HBA 5, HBD 1, PSA 46.86, QED 0.42
Compound (SMILES): N=C(N)c1ccc(/C=C2\CC(c3ccccc3)C/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: AZEBIQNLHDOUAO-KOJZRSEWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.54, ALogP 4.87, HBA 3, HBD 4, PSA 116.81, QED 0.26
Compound (SMILES): CCCCOc1ccc(-c2ncc[nH]2)cc1
InChIKey: QBXIGUJIZJQJQP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2C/C(=N\OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: WXUQPWYPRTYWIR-JVVDOCDTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 385.44, ALogP 1.13, HBA 7, HBD 2, PSA 117.53, QED 0.58
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\O)C[C@@H]2C(=O)NO)cc1
InChIKey: BKIYUSXBJJEODV-VQCBNXJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 371.42, ALogP 0.96, HBA 7, HBD 3, PSA 128.53, QED 0.28
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]cc(-c5ccccc5)c4C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: HELJBCMRZADMRA-OZCDKMRVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards recombinant human Opioid receptor delta 1 transfected in to CHO cells for the displacement of [3H]Cl-DPDPE (delta)
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 440.54, ALogP 4.09, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1nonc1C(N)=O
InChIKey: MCHMSWDIWZCSRF-HMMYKYKNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.43, ALogP 2.17, HBA 10, HBD 2, PSA 159.36, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1nonc1C
InChIKey: MUYDNDVBSVJQGH-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.43, ALogP 3.38, HBA 9, HBD 1, PSA 116.27, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1no[n+]([O-])c1C#N
InChIKey: CMZPPYNGVLTZLM-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 440.41, ALogP 2.18, HBA 10, HBD 1, PSA 154.11, QED 0.4
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(N)=O)cc3)C2=O)cc1
InChIKey: BWVHRWKRSPMRHO-AXPXABNXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.46, ALogP 3.68, HBA 3, HBD 3, PSA 110.03, QED 0.33
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: RXIPPQMJCYDVEA-UFUIKGBBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.53, ALogP 4.47, HBA 3, HBD 3, PSA 94.03, QED 0.31
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccccc3)c3c2C[C@@]2(O)C4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: IHKXHYSWZMLTBZ-CCLUMUJRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards recombinant human Opioid receptor delta 1 transfected in to CHO cells for the displacement of [3H]Cl-DPDPE (delta)
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 544.7, ALogP 5.92, HBA 5, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): CCCCOc1ccc(-c2c[nH]cn2)cc1
InChIKey: VSYIEXFPNPTQGT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): CCCCOc1ccc(-c2ccncc2)cc1
InChIKey: CFJNAALMLFXEDF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: QRDYOYPORKWZCP-YDRQLGOLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 357.39, ALogP 0.36, HBA 7, HBD 2, PSA 117.53, QED 0.56
Compound (SMILES): CC(C)C(C(=O)O)N(C)C(=O)[C@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(=O)O)C(C)C
InChIKey: MMQISBUAJBZUGQ-AGISUJMXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 616.71, ALogP 2.01, HBA 8, HBD 4, PSA 174.14, QED 0.21
Compound (SMILES): CCC(C)C(C(=O)O)N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(=O)O)C(C)CC
InChIKey: YHJNTLKXPXYSDG-LJJIEIRVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 644.76, ALogP 2.79, HBA 8, HBD 4, PSA 174.14, QED 0.18
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1c(C#N)no[n+]1[O-]
InChIKey: HDMJNXWPNBWSHH-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.41, ALogP 2.18, HBA 10, HBD 1, PSA 154.11, QED 0.4
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCC)cc2)C1
InChIKey: MKKSGKUWQUXKAQ-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.4, ALogP 1.3, HBA 5, HBD 2, PSA 95.94, QED 0.46