lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(C)=O)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: ZFRLEPMXXGKKBN-WPFOTENUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 529.68, ALogP 4.11, HBA 6, HBD 2, PSA 94.64, QED 0.53
Compound (SMILES): CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1
InChIKey: ZJKNESGOIKRXQY-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 248.31, ALogP 1.96, HBA 3, HBD 2, PSA 65.72, QED 0.64
Compound (SMILES): Nc1ccc(N)cc1
InChIKey: CBCKQZAAMUWICA-UHFFFAOYSA-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 108.14, ALogP 0.85, HBA 2, HBD 2, PSA 52.04, QED 0.48
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1
InChIKey: ORXQGKIUCDPEAJ-YRNVUSSQSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human PDK1 assessed as inhibition of [33P] incorporation into substrate after 60 mins by scintillation counting
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 354.4, ALogP 4.22, HBA 5, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: LFOGEPKUSWRLCL-JOCHJYFZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 504.61, ALogP 3.74, HBA 6, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: LFOGEPKUSWRLCL-QFIPXVFZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 504.61, ALogP 3.74, HBA 6, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIKey: HKFMRBGOYPNVCU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 347.44, ALogP 4.88, HBA 5, HBD 0, PSA 43.85, QED 0.47
Compound (SMILES): CC1(c2ccccc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: XUTWKCUZLXNZPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.18, ALogP 4.09, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1
InChIKey: RLLPVAHGXHCWKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.29, ALogP 6.11, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: ARWMRRUIIHCDKG-PWUSVURUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in SHSY5Y cells assessed as reduction of amyloid beta 40 production
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 563.74, ALogP 3.37, HBA 6, HBD 5, PSA 122.8, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCC2=O)c1
InChIKey: BNTVCVCCNARYIP-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as beta amyloid 40 production by cell based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 536.76, ALogP 5.14, HBA 5, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
InChIKey: QPGDTFHILHXFBQ-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as beta amyloid 40 production by cell based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 568.64, ALogP 4.76, HBA 5, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): CC1(c2cccc(O)c2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: MUALJDCOWOWPTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.17, ALogP 3.79, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CC1(c2ccc(O)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: LDQVCKQENSZRBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.17, ALogP 3.79, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CC1(c2cccc(OCc3ccccc3)c2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: QASCBWTWFDWZJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.3, ALogP 5.67, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: PALPAEXDGPKNEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.43, ALogP 5.57, HBA 4, HBD 2, PSA 71.09, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OCc2nn[nH]n2)cc1
InChIKey: NBFRRRJCTCLCOO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.47, ALogP 4.16, HBA 7, HBD 2, PSA 105.68, QED 0.42
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(-c2c(O)c(=O)c2=O)cc1
InChIKey: XICWOOPHRLYMIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.44, ALogP 4.04, HBA 6, HBD 2, PSA 96.36, QED 0.43
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIKey: HAFHLUVWUDJABJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.57, ALogP 5.19, HBA 7, HBD 2, PSA 114.46, QED 0.34
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(C)(=O)=O)cc1
InChIKey: BIHNWTMNUQSVRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.51, ALogP 4.44, HBA 5, HBD 2, PSA 88.16, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(CNC(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2)cc1
InChIKey: VTQQAGVCNYLJKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.61, ALogP 6.18, HBA 5, HBD 2, PSA 88.16, QED 0.29
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(=O)(=O)C(C)C)cc1
InChIKey: DZCWKNLXXHAJCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 5.22, HBA 5, HBD 2, PSA 88.16, QED 0.47
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(CNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIKey: YZOYPBWAVMDFLO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.59, ALogP 5.61, HBA 5, HBD 2, PSA 88.16, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: RBFXKVXGGZSKSM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta assessed as receptor activation by cell based assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 523.48, ALogP 5.33, HBA 5, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(=O)(=O)CC(F)(F)F)cc1
InChIKey: XCEAPYBAZUFDTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.51, ALogP 5.37, HBA 5, HBD 2, PSA 88.16, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(CNS(=O)(=O)C(F)(F)F)cc1
InChIKey: ZYMRRMBDQNYMRR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.51, ALogP 5.01, HBA 5, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): O=C(O)Cc1cccc2c(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIKey: FMNHPFYLVZKAJK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in Huh7 cells by Gal4 transactivation assay
Measurement: EC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 576.62, ALogP 8.9, HBA 3, HBD 2, PSA 62.22, QED 0.19
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc3c(CC(=O)O)cccc23)c1
InChIKey: OHDRXCKGYPYQAU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in Huh7 cells by Gal4 transactivation assay
Measurement: EC50 = 7866 nM (pChEMBL 5.099999904632568)
Descriptors: MW 500.52, ALogP 7.62, HBA 3, HBD 2, PSA 62.22, QED 0.25
Compound (SMILES): O=C(O)Cc1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIKey: YLJKCCPSAPDTDJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in Huh7 cells by Gal4 transactivation assay
Measurement: EC50 = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 486.49, ALogP 7.31, HBA 3, HBD 2, PSA 62.22, QED 0.26
Compound (SMILES): O=C(NCc1ccc(NS(=O)(=O)C(F)(F)F)cc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JWKLSUCWQLUDME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.88, ALogP 5.2, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: GZOSMCIZMLWJML-VJLLXTKPSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells
Measurement: IC50 = 1608 nM (pChEMBL 5.789999961853027)
Descriptors: MW 349.52, ALogP 5.4, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): O=C(O)c1cc(=O)cc(C(=O)O)[nH]1
InChIKey: XTLJJHGQACAZMS-UHFFFAOYSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 183.12, ALogP -0.23, HBA 3, HBD 3, PSA 107.46, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: OXTQTRNMDRGLGO-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 419.48, ALogP 3.53, HBA 5, HBD 3, PSA 100.55, QED 0.42
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CCCS)cc1
InChIKey: CARKQNSZFCLNKM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 284.4, ALogP 2.18, HBA 4, HBD 1, PSA 43.37, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: RHKVTWOHZUDRRL-RBBKRZOGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 435.48, ALogP 2.76, HBA 6, HBD 3, PSA 109.78, QED 0.41
Compound (SMILES): Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
InChIKey: CZFFBEXEKNGXKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 444.42, ALogP 0.91, HBA 9, HBD 3, PSA 152.24, QED 0.51
Compound (SMILES): Oc1ccc(Cc2ccc(O)c(O)c2)cc1O
InChIKey: GGOBECRWBXYXEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Noncompetitive inhibition of human CA1 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 18356 nM (pChEMBL 4.739999771118164)
Descriptors: MW 232.24, ALogP 2.1, HBA 4, HBD 4, PSA 80.92, QED 0.6
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)cc1
InChIKey: FOMAIMPXVLHOCI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 489.41, ALogP 5.89, HBA 6, HBD 3, PSA 91.41, QED 0.33
Compound (SMILES): CC(=O)N1C2C=C(CN3C4CCC3CC(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)C4)CC1CCC2
InChIKey: IENZWNOPOBXYDA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 508.56, ALogP 5.06, HBA 3, HBD 2, PSA 64.68, QED 0.44
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCC(=O)c4ccccc4N)cc3)nc2n1
InChIKey: LQOQPLJMWKFALQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 505.65, ALogP 6.03, HBA 7, HBD 2, PSA 93.79, QED 0.08
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(N)=O)CC4)cc3)nc2n1
InChIKey: GSNOJXUTLNGZEZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 in human C33A cells by immunoprecipitation kinase assay
Measurement: IC50 = 9259 nM (pChEMBL 5.03000020980835)
Descriptors: MW 469.61, ALogP 4.78, HBA 6, HBD 1, PSA 85, QED 0.32
Compound (SMILES): CCNC(=O)NC1CCN(Cc2ccc(-c3nc4nc(SC)ncc4cc3-c3ccccc3)cc2)CC1
InChIKey: HOMHJTJWACGWMP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 in human C33A cells by immunoprecipitation kinase assay
Measurement: IC50 = 5296 nM (pChEMBL 5.28000020980835)
Descriptors: MW 512.68, ALogP 5.36, HBA 6, HBD 2, PSA 83.04, QED 0.26
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(N)s5)CC4)cc3)nc2n1
InChIKey: BVMOTFUJGCIPKD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 in human C33A cells by immunoprecipitation kinase assay
Measurement: IC50 = 1572 nM (pChEMBL 5.800000190734863)
Descriptors: MW 525.71, ALogP 5.89, HBA 9, HBD 1, PSA 93.71, QED 0.22
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(=O)Nc5ccncc5)CC4)cc3)nc2n1
InChIKey: XVJPZVILDPXQTC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 in human C33A cells by immunoprecipitation kinase assay
Measurement: IC50 = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 546.7, ALogP 6.33, HBA 7, HBD 1, PSA 83.9, QED 0.19
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5cc(-c6ccncc6)[nH]n5)CC4)cc3)nc2n1
InChIKey: HEJHZECVCFFTIH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 in human C33A cells by immunoprecipitation kinase assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 569.74, ALogP 7.25, HBA 7, HBD 1, PSA 83.48, QED 0.16
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: JTBJVILIKCZILP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 in human C33A cells by immunoprecipitation kinase assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 570.73, ALogP 6.64, HBA 8, HBD 1, PSA 96.37, QED 0.17
Compound (SMILES): COc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: VOHKPPOYXDJURU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 in human C33A cells by immunoprecipitation kinase assay
Measurement: IC50 = 2295 nM (pChEMBL 5.639999866485596)
Descriptors: MW 554.66, ALogP 5.93, HBA 8, HBD 1, PSA 105.6, QED 0.26
Compound (SMILES): N#Cc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: CCGWIBJBGYEFLK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 in human C33A cells by immunoprecipitation kinase assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 549.64, ALogP 5.79, HBA 8, HBD 1, PSA 120.16, QED 0.28
Compound (SMILES): NC(=O)c1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: MKCRPVFQAIQPQA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 in human C33A cells by immunoprecipitation kinase assay
Measurement: IC50 = 3706 nM (pChEMBL 5.429999828338623)
Descriptors: MW 567.66, ALogP 5.02, HBA 8, HBD 2, PSA 139.46, QED 0.27
Compound (SMILES): CNc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: BGRGYPWSRFVWGD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 553.67, ALogP 5.96, HBA 8, HBD 2, PSA 108.4, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(CCC)c1=O
InChIKey: IWZAITCKZZQXCV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 392.46, ALogP 2.62, HBA 7, HBD 1, PSA 90.5, QED 0.52
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(CCC)c1=O
InChIKey: NJXVKVMVLZPERB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 410.45, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CCC)c1=O
InChIKey: IDMQLXNSDSLNNR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.46, ALogP 3.64, HBA 7, HBD 1, PSA 90.5, QED 0.46
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIKey: PAZHIGAJOKRYPV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.36, ALogP 1.34, HBA 6, HBD 2, PSA 101.36, QED 0.59
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIKey: KAYVCWBEIZTVCN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.38, ALogP 1.73, HBA 6, HBD 2, PSA 101.36, QED 0.57
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIKey: KWOQGNHDXLJPBS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.41, ALogP 2.12, HBA 6, HBD 2, PSA 101.36, QED 0.55
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIKey: HHCAKTUURWOQFA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.41, ALogP 1.98, HBA 6, HBD 2, PSA 101.36, QED 0.57
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: RYWZIMZRPYRIOR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 362.39, ALogP 1.73, HBA 6, HBD 2, PSA 101.36, QED 0.56
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c1=O
InChIKey: LMHCZAIOWQUQDU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki = 2117 nM (pChEMBL 5.670000076293945)
Descriptors: MW 354.35, ALogP 1.48, HBA 6, HBD 2, PSA 101.36, QED 0.58
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIKey: OFXKKKKJJGJUBD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 404.35, ALogP 2.36, HBA 6, HBD 2, PSA 101.36, QED 0.55
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c1=O
InChIKey: ZIRDIKJQVSWMQR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.37, ALogP 1.87, HBA 6, HBD 2, PSA 101.36, QED 0.56
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIKey: SEKFWEUZFWPIIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.38, ALogP 2.75, HBA 6, HBD 2, PSA 101.36, QED 0.52
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c1=O
InChIKey: JBGRNTKBOQPADE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 382.4, ALogP 2.26, HBA 6, HBD 2, PSA 101.36, QED 0.53
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIKey: WHFPIHBGEYJNRV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 432.41, ALogP 3.14, HBA 6, HBD 2, PSA 101.36, QED 0.49
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c1=O
InChIKey: NMUVNLBTHYOWDK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.4, ALogP 2.12, HBA 6, HBD 2, PSA 101.36, QED 0.55
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIKey: WALBISMSNYUHII-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 432.41, ALogP 3, HBA 6, HBD 2, PSA 101.36, QED 0.51
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: MEVIOSZNKOHQTG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 430.39, ALogP 2.75, HBA 6, HBD 2, PSA 101.36, QED 0.51
Compound (SMILES): Nc1ncnc2nc(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: ZITKIWQPLLVEKI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 in human C33A cells by immunoprecipitation kinase assay
Measurement: IC50 = 1811 nM (pChEMBL 5.739999771118164)
Descriptors: MW 529.62, ALogP 6.34, HBA 6, HBD 2, PSA 96.61, QED 0.27
Compound (SMILES): Nc1ncnc2nc(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: CCUQHOVPLNKBBL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 528.62, ALogP 4.5, HBA 10, HBD 2, PSA 137.55, QED 0.33
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)nc2n1
InChIKey: MAMNMVNADHVXSH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 in human C33A cells by immunoprecipitation kinase assay
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 559.7, ALogP 5.64, HBA 10, HBD 1, PSA 111.53, QED 0.2
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)[nH]c2c1=O
InChIKey: SFKVNTJTARTRFD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 418.42, ALogP 1.78, HBA 9, HBD 2, PSA 140.28, QED 0.43
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c1=O
InChIKey: HWHLLTUJISZFDN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 452.86, ALogP 2.44, HBA 9, HBD 2, PSA 140.28, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2c1=O
InChIKey: KZGZJGCFZAFFTF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 486.41, ALogP 2.8, HBA 9, HBD 2, PSA 140.28, QED 0.38
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c1=O
InChIKey: QSEYHOMIGYEFFY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 466.89, ALogP 2.83, HBA 9, HBD 2, PSA 140.28, QED 0.38
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2c1=O
InChIKey: DLJCOAYSXAVQNE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 500.44, ALogP 3.05, HBA 9, HBD 2, PSA 140.28, QED 0.37
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: FWCSLQNJBDINJZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 464.87, ALogP 2.44, HBA 9, HBD 2, PSA 140.28, QED 0.39
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: KRBXOPQSJDTUNC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 498.43, ALogP 2.8, HBA 9, HBD 2, PSA 140.28, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)[nH]c2c1=O
InChIKey: IUHRTIPHEUHZTC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 417.43, ALogP 2.39, HBA 8, HBD 2, PSA 127.39, QED 0.44
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)[nH]c2c1=O
InChIKey: CSYIINADKKUNIM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 431.46, ALogP 2.64, HBA 8, HBD 2, PSA 127.39, QED 0.43
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: IBGNDMUTTAHMDK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 497.44, ALogP 3.41, HBA 8, HBD 2, PSA 127.39, QED 0.37
Compound (SMILES): CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: QASFUMOKHFSJGL-LAFRSMQTSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.63, ALogP 5, HBA 3, HBD 2, PSA 41.49, QED 0.55
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: HIQWWDCRULXYDF-SWROZOJRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 658.82, ALogP 4.07, HBA 7, HBD 4, PSA 137.07, QED 0.15
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(Br)co1
InChIKey: UNUGDTFIICVXIP-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1-mediated chemotaxis in Ba/F3 cells expressing human CXCR1
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 462.3, ALogP 3.35, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)cc2C(=O)Cc2ccc(-n3ccccc3=O)cc2F)cc1
InChIKey: MRPLIGSOQUCMBC-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.44, ALogP 2.7, HBA 7, HBD 1, PSA 109.21, QED 0.44
Compound (SMILES): CC(C)(c1cc(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: LWGNZANWYDVSLC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 485.61, ALogP 6.04, HBA 4, HBD 1, PSA 84.33, QED 0.36
Compound (SMILES): Cc1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: MHXODSYUSQLZGR-ROUUACIJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 369.46, ALogP 1.87, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): CCc1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: MAXWOEDRRCSRHI-OALUTQOASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.49, ALogP 2.13, HBA 4, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): COc1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: IDLHJNPBZBJSDO-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 385.46, ALogP 1.57, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): CC(C)c1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: CADNLTAFOMUWRR-PMACEKPBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 = 4999 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.52, ALogP 2.69, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: OEHDRCQWQWUTCW-OALUTQOASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.49, ALogP 2.18, HBA 4, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): Cc1cc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)cc(C)c1C#N
InChIKey: JLFCWOIZNQXZMP-ICSRJNTNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.5, ALogP 2.05, HBA 5, HBD 3, PSA 105.46, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2cc(F)cc(F)c2)CC1
InChIKey: KRVYWSXTKLCPHD-IRXDYDNUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.42, ALogP 1.84, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: KAJHXHOIEARPHN-IRXDYDNUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 0.91, HBA 5, HBD 3, PSA 84.91, QED 0.54
Compound (SMILES): Cc1cccc(C2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: QWCJOBSHHHILCA-ROUUACIJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.48, ALogP 1.96, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): CC(C)c1cccc(C2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: GNZQSAUOKCWSHO-PMACEKPBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 399.54, ALogP 2.78, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: GYKATPWJHDSXEC-FQECFTEESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.47, ALogP 2.26, HBA 5, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): CSc1nc2ccccc2n1Cc1ccc([C@]2(N)CCN([C@H](CC(C)C)C(=O)NO)C2=O)cc1
InChIKey: CFGDWDJLEQTCJQ-PXDATVDWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 481.62, ALogP 3.11, HBA 7, HBD 3, PSA 113.48, QED 0.26
Compound (SMILES): CSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: SDNMPMDMJTYOAW-AZUAARDMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 525.63, ALogP 3.28, HBA 8, HBD 3, PSA 125.79, QED 0.26
Compound (SMILES): CC(C)COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: PEAOAVRAGQRJEO-AKQSQHNNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 = 2601 nM (pChEMBL 5.579999923706055)
Descriptors: MW 455.56, ALogP 3.28, HBA 5, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): CSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: XUGIQJJECDDGBH-DOTOQJQBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 425.51, ALogP 1.63, HBA 7, HBD 4, PSA 108.28, QED 0.27
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: WMWPLQAXVKBJIC-PZJWPPBQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 493.56, ALogP 2.86, HBA 7, HBD 3, PSA 125.79, QED 0.37
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: CHOIXTQDKMNYCU-FUHWJXTLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 393.45, ALogP 1.22, HBA 6, HBD 4, PSA 108.28, QED 0.39
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: HWRTYSUSQVJAGF-RBBKRZOGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 521.62, ALogP 3.68, HBA 7, HBD 3, PSA 125.79, QED 0.34
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: UCCRPMLKYDMJAV-PKOBYXMFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 421.5, ALogP 2.03, HBA 6, HBD 4, PSA 108.28, QED 0.36
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)NO)cc1
InChIKey: XNUPVUIWOKTWNU-RBUKOAKNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 420.51, ALogP 3.61, HBA 5, HBD 3, PSA 96.25, QED 0.42
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H]1C(=O)NO)c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1
InChIKey: FXFZIKOEGYQWSD-RBUKOAKNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 418.5, ALogP 3.37, HBA 5, HBD 3, PSA 96.25, QED 0.42
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)C)nc4ccccc43)cc2)C1
InChIKey: BYIUYAJXVDVGFA-RBBKRZOGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 459.55, ALogP 2.38, HBA 6, HBD 3, PSA 99.49, QED 0.29
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2)C1
InChIKey: UVQRQVBDZDEEBU-RBBKRZOGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 473.58, ALogP 2.55, HBA 6, HBD 3, PSA 99.49, QED 0.29
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIKey: JFELXNYVJCRVPT-ZVUIFXONSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 476.58, ALogP 3.77, HBA 6, HBD 3, PSA 105.48, QED 0.37
Compound (SMILES): O=C(N[C@@H]1C[C@@]2(CCCO2)C[C@@H]1C(=O)NO)c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1
InChIKey: OHKVFVLOLOFCQJ-ZVUIFXONSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 474.56, ALogP 3.53, HBA 6, HBD 3, PSA 105.48, QED 0.37
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: XZAGAORJLXBQCC-VYCPFJESSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 = 1669 nM (pChEMBL 5.78000020980835)
Descriptors: MW 489.57, ALogP 3.83, HBA 5, HBD 2, PSA 99.18, QED 0.49
Compound (SMILES): CC(C)(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIKey: HTUGJHMFYMFUPL-IKCVQBBRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 490.6, ALogP 3.95, HBA 6, HBD 3, PSA 105.48, QED 0.37
Compound (SMILES): CC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIKey: BEHWVPRIGLRXIG-LPOPLRKUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 494.57, ALogP 3.85, HBA 6, HBD 3, PSA 105.48, QED 0.36
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: IYGKJIOIZXNZOC-RBUKOAKNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 436.51, ALogP 2.85, HBA 6, HBD 3, PSA 105.48, QED 0.41
Compound (SMILES): CC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: ZOHXHAYMXURWLP-MNNMKWMVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.48, ALogP 2.04, HBA 4, HBD 2, PSA 89.95, QED 0.6
Compound (SMILES): CC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: NYOFYADPNAWQIO-ZWKOTPCHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 454.5, ALogP 2.93, HBA 6, HBD 3, PSA 105.48, QED 0.39
Compound (SMILES): CC(F)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: QCELJPBZUJYPIW-DLBZAZTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 458.47, ALogP 2.84, HBA 6, HBD 3, PSA 105.48, QED 0.39
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: PGVYYPZKXKGBLD-JKSUJKDBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 462.43, ALogP 2.74, HBA 6, HBD 3, PSA 105.48, QED 0.4
Compound (SMILES): O=C(N[C@@H]1COC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: JADBDFQEPJQPBJ-GOEBONIOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 448.4, ALogP 2.35, HBA 6, HBD 3, PSA 105.48, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: RAJATBMMJHSJNJ-FQECFTEESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.53, ALogP 1.45, HBA 5, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCC1
InChIKey: RRLQWCBZANOBDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 350.48, ALogP 2.84, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN(C(=O)OC2CCOCC2)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: ZMPZOWIAKRPTEQ-SFTDATJTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.57, ALogP 1.63, HBA 7, HBD 2, PSA 111.65, QED 0.49
Compound (SMILES): C[C@@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-VTLYIQCISA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57