lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)n(CCCc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: OQPVMZLXRVLYHM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 284.32, ALogP 1.06, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): Cn1c(=O)n(CCc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: FVUNKKIGHICYFX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 270.29, ALogP 0.67, HBA 5, HBD 1, PSA 72.68, QED 0.76
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KSKVAYCSTHFCER-AJFIACAWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro functional NK1 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 727.56, ALogP 6.73, HBA 6, HBD 0, PSA 85.76, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KSKVAYCSTHFCER-YTJDYPNHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro functional NK1 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 727.56, ALogP 6.73, HBA 6, HBD 0, PSA 85.76, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JMBOHNIWYYCZCP-DRGNSTFBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro functional NK1 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 769.6, ALogP 6.5, HBA 7, HBD 0, PSA 94.99, QED 0.18
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MSUGUYPTEWUYIP-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against Leu-enkeph of Neutral endopeptidase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 360.41, ALogP 0.85, HBA 4, HBD 5, PSA 137.31, QED 0.27
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VFEZBZKVMQPXIZ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against Leu-enkeph of Neutral endopeptidase
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 361.4, ALogP 1.45, HBA 4, HBD 5, PSA 131.52, QED 0.28
Compound (SMILES): c1ccc2c(NCCCN3CCCC3)c3c(nc2c1)CCCCC3
InChIKey: AVBATPOOKQCBKS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Compound was tested for its binding affinity towards human H3L receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 323.48, ALogP 4.4, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): Oc1ccc(-c2cccc(-c3ccc(O)cc3)n2)cc1
InChIKey: OFPOICCBUABQMM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.3, ALogP 3.83, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2cnc3c(N)ncnc3n2)cc1
InChIKey: BBMVWQGQKWFSQH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 266.31, ALogP 1.73, HBA 6, HBD 1, PSA 80.82, QED 0.76
Compound (SMILES): CN1CCN(CC(=O)N2c3cc(CO[Si](C)(C)C(C)(C)C)ccc3C(=O)Nc3cccnc32)CC1
InChIKey: YNNOCMHREAIPCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: The compound was tested for the inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M3 of transfected A9L cells.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.7
Compound (SMILES): N#Cc1ccc(O)cc1
InChIKey: CVNOWLNNPYYEOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 119.12, ALogP 1.26, HBA 2, HBD 1, PSA 44.02, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1
InChIKey: VBMWRWYJANTSGH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity at human Alpha-1D adrenergic receptor.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 445.52, ALogP 3.19, HBA 8, HBD 0, PSA 76.63, QED 0.45
Compound (SMILES): C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C
InChIKey: KQWVAUSXZDRQPZ-OREGWCPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for agonist activity against mu opioid receptor in guinea pig ileum
Measurement: IC50 = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CC(C)OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: XDTAJQIDTGQFQG-HYBUGGRVSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta expressed in Sf-9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 563.56, ALogP 3.81, HBA 10, HBD 5, PSA 179.69, QED 0.2
Compound (SMILES): c1ccc(CCCNC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CPELCYRAOXWACY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at the norepinephrine transporter was measured using [125I]RTI-55 as a radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.62, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.41
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: ANNRUWYFVIGKHA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): CN(CCCc1ccccc1)C1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: QYIDZGIRYRGUNF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at the norepinephrine transporter was measured using [125I]RTI-55 as a radioligand
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): Fc1ccc(CCNC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AKCNZFOHJFSRSN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at the norepinephrine transporter was measured using [125I]RTI-55 as a radioligand
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.58, ALogP 5.23, HBA 3, HBD 1, PSA 24.5, QED 0.47
Compound (SMILES): c1ccc(CCCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FDTFUBJUWHYSGU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at the norepinephrine transporter was measured using [125I]RTI-55 as a radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 442.65, ALogP 5.73, HBA 3, HBD 1, PSA 24.5, QED 0.36
Compound (SMILES): c1ccc(CN2CCC(NCCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PSNHNKLTGOOICN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at the norepinephrine transporter was measured using [125I]RTI-55 as a radioligand
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.57, ALogP 5.05, HBA 3, HBD 1, PSA 24.5, QED 0.51
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JMBOHNIWYYCZCP-XNMHLFPNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro functional NK1 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 769.6, ALogP 6.5, HBA 7, HBD 0, PSA 94.99, QED 0.18
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: HZPVRRDNEDXPAJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]I-AB-MECA binding to human Adenosine A3 receptor
Measurement: Ki = 4.61 nM (pChEMBL 8.34000015258789)
Descriptors: MW 208.22, ALogP 0.21, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): CCCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: NXOILRDXHDPZAY-HYBUGGRVSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta expressed in Sf-9 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 578.57, ALogP 2.62, HBA 11, HBD 6, PSA 191.72, QED 0.12
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)OCC2CCCCC2)c(O)c1)c1ccc(O)cc1
InChIKey: RYJIUYPHHDCWNM-YIXXDRMTSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta expressed in Sf-9 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 618.64, ALogP 3.4, HBA 11, HBD 6, PSA 191.72, QED 0.15
Compound (SMILES): CC(C)COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: NWNXQPGNDJISRZ-HYBUGGRVSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta expressed in Sf-9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 578.57, ALogP 2.48, HBA 11, HBD 6, PSA 191.72, QED 0.16
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KSKVAYCSTHFCER-KGHBKMJJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 727.56, ALogP 6.73, HBA 6, HBD 0, PSA 85.76, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RBAMYRNPYOAKGB-GGPBTZDJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 755.57, ALogP 5.84, HBA 7, HBD 1, PSA 105.99, QED 0.22
Compound (SMILES): COc1cc(Br)c2c3c1C[C@H](N)C[C@@H]3CO2
InChIKey: CLZKGXPLDDUCQZ-RNFRBKRXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested in vitro for its ability to bind to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 284.15, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]
InChIKey: OHEMBWZZEKCBAS-UUOKFMHZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase from undialyzed W1-L2 lysate (0-50 uM)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 287.23, ALogP -2.18, HBA 10, HBD 5, PSA 176.89, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-CRNKYVSFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Functional activity at the mouse melanocortin 4 receptor
Measurement: EC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): O=c1[nH]c2[nH]cnc2c(=O)n1CCc1ccccc1
InChIKey: WZIAGOQSFXTMAJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 256.26, ALogP 0.66, HBA 4, HBD 2, PSA 83.54, QED 0.72
Compound (SMILES): O=c1[nH]c2[nH]cnc2c(=O)n1C1CCCC1
InChIKey: IBCDFVYWAHQNAA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 5570 nM (pChEMBL 5.25)
Descriptors: MW 220.23, ALogP 0.53, HBA 4, HBD 2, PSA 83.54, QED 0.73
Compound (SMILES): NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GVSGUDGNTHCZHI-KQYNXXCUSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): C[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NTXUAWGNGBSCRS-TZQXKBMNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.15, ALogP 0.26, HBA 7, HBD 3, PSA 106.42, QED 0.62
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MULTXXBUCOCYME-HYYMDVBZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 420.44, ALogP 3.62, HBA 7, HBD 3, PSA 92.43, QED 0.47
Compound (SMILES): CCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: ULGQQNXZFKHRIL-XMSQKQJNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta expressed in Sf-9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 550.52, ALogP 1.84, HBA 11, HBD 6, PSA 191.72, QED 0.18
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: VREDQQFDKBEALJ-DYESRHJHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta expressed in Sf-9 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 536.49, ALogP 1.45, HBA 11, HBD 6, PSA 191.72, QED 0.19
Compound (SMILES): CCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: MGLBGUZLARZAOR-AUSIDOKSSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta expressed in Sf-9 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 549.53, ALogP 3.42, HBA 10, HBD 5, PSA 179.69, QED 0.21
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: JOOTZGPUMCZHLH-XMSQKQJNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta expressed in Sf-9 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 535.51, ALogP 3.03, HBA 10, HBD 5, PSA 179.69, QED 0.22
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1Br
InChIKey: FXMWUTGUCAKGQL-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity at [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor in rat brain homogenate was determined
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CXFWIZDXIZCABO-AWQADKOQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 642.45, ALogP 7.03, HBA 5, HBD 0, PSA 65.45, QED 0.21
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NCC(=O)O
InChIKey: ODLMYCBVSPRKFQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against Leu-enkeph of Neutral endopeptidase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 218.21, ALogP -1.04, HBA 4, HBD 4, PSA 115.73, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-AUAHOFGGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Functional activity at the mouse melanocortin 4 receptor
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-3-iodobenzyl]-adenosine-5''-N-methyluronamide from membranes of CHO cells transfected with rat A3-cDNA
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
InChIKey: AXDUXMMFIPBLRQ-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 HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 2.65, HBA 9, HBD 2, PSA 120.29, QED 0.48
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: MIQFXJKPZRPRNQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against Leu-enkeph of Neutral endopeptidase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 347.37, ALogP 1.06, HBA 4, HBD 5, PSA 131.52, QED 0.29
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FBJRJRIBPSETON-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against Leu-enkeph of Neutral endopeptidase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.39, ALogP 0.46, HBA 4, HBD 5, PSA 137.31, QED 0.28
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-TZRRMPRUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from Melanocortin 4 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): COc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1
InChIKey: ZADGRKLNRFXWQT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 371.44, ALogP 4.02, HBA 6, HBD 1, PSA 77.16, QED 0.58
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCl)CC2)c2ccccc21
InChIKey: RRPDKZUBFMKHQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: The compound was tested for the inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M3 of transfected A9L cells.
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 399.88, ALogP 2.17, HBA 5, HBD 1, PSA 68.78, QED 0.8
Compound (SMILES): O=C(O)c1cccc(O)c1
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): Nc1nc2c(cnn2Cc2ccc(O)cc2)c2nc(-c3ccco3)nn12
InChIKey: NCUYJDMFUAXBHH-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 HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.34, ALogP 2.07, HBA 9, HBD 2, PSA 120.29, QED 0.51
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-RBZQAINGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from Melanocortin 4 receptor at 10 uM
Measurement: IC50 = 9157 nM (pChEMBL 5.039999961853027)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3ccccc3)n2CCCl)n(CCC)c1=O
InChIKey: QITWXKORLMEMBF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 374.87, ALogP 3.09, HBA 6, HBD 0, PSA 61.82, QED 0.6
Compound (SMILES): CC(C)C(CC(=O)NO)C(=O)NCCC(=O)O
InChIKey: OCESJSSXBGEGOH-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against Leu-enkeph of Neutral endopeptidase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 246.26, ALogP -0.25, HBA 4, HBD 4, PSA 115.73, QED 0.36
Compound (SMILES): COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1OC
InChIKey: YWQKIVSBEVCNDE-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 HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.45, ALogP 2.97, HBA 10, HBD 1, PSA 118.52, QED 0.43
Compound (SMILES): CC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YSUKJNAHJIVKOH-ISJGIBHGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from Melanocortin 4 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.7, ALogP -0.92, HBA 6, HBD 8, PSA 239.68, QED 0.06
Compound (SMILES): CN(C)c1ccc(-c2ccc3c(N)ncnc3n2)cc1
InChIKey: VGEHLSXZXFSLRZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 265.32, ALogP 2.34, HBA 5, HBD 1, PSA 67.93, QED 0.77
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CXFWIZDXIZCABO-NSVMSHEGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 642.45, ALogP 7.03, HBA 5, HBD 0, PSA 65.45, QED 0.21
Compound (SMILES): CC(C)C(CC(=O)NO)C(=O)NC(CC(N)=O)C(=O)O
InChIKey: ZBBNDIIQSGINFD-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against Leu-enkeph of Neutral endopeptidase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 289.29, ALogP -1.4, HBA 5, HBD 5, PSA 158.82, QED 0.27
Compound (SMILES): NC(C(=O)O)c1cc(O)cc(O)c1
InChIKey: HOOWCUZPEFNHDT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 183.16, ALogP 0.18, HBA 4, HBD 4, PSA 103.78, QED 0.52
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)cc1
InChIKey: YOTHHWBAADYJST-NSCUHMNNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 211.26, ALogP 3.26, HBA 2, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-SMIHKQSGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from Melanocortin 4 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CSc1ccc2c(c1)C(=O)Nc1cccnc1N2C(=O)CN1CCN(C)CC1
InChIKey: MDBQHFCCCJACKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 397.5, ALogP 2.28, HBA 6, HBD 1, PSA 68.78, QED 0.8
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: FMYKJLXRRQTBOR-BZSNNMDCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 8590.14 nM (pChEMBL 5.070000171661377)
Descriptors: MW 383.53, ALogP 1.94, HBA 4, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): Oc1ccc(-c2cccc(-c3ccc(O)cc3)c2)cc1
InChIKey: JEOMZHWGIQNWFN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): N[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: FCVHMDURXUOCFY-DAESXHAQSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 536.49, ALogP 1.88, HBA 10, HBD 7, PSA 216.71, QED 0.17
Compound (SMILES): CC(C)CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: FUZLEHIZFGSVSF-UHFFFAOYSA-N
Target: Carboxypeptidase M (SINGLE PROTEIN), Homo sapiens
UniProt: P14384
Assay: In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.38, ALogP 2.32, HBA 5, HBD 2, PSA 94.03, QED 0.82
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(CCCC3CCCCC3)C(=O)C2NC(=O)[C@H](Cc2ccc(OP(=O)(O)OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)cc1
InChIKey: NLPGZVVZXQHRSG-GWBBUULUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 858.01, ALogP 9.55, HBA 9, HBD 3, PSA 152.73, QED 0.09
Compound (SMILES): Nc1cccc(C(=O)O)c1
InChIKey: XFDUHJPVQKIXHO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): CN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C(=O)Nc3cccnc32)CC1
InChIKey: BXLNCQMGWFYCMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.49, ALogP 0.21, HBA 7, HBD 2, PSA 128.94, QED 0.71
Compound (SMILES): C[C@@H](N)Cc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: FKRREVSELFOLDT-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding ability of compound at cloned human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CCCCCCCCN1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: NKRNPLWVYLCVJZ-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 607.78, ALogP 4.88, HBA 7, HBD 3, PSA 131.94, QED 0.15
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(Br)c3)c3c(N)ncnc3n2)cc1
InChIKey: JBIQVVFBLQWGPR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 420.31, ALogP 4.77, HBA 5, HBD 1, PSA 67.93, QED 0.52
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(c3)CCC4)c21
InChIKey: OZSZUGKQFYJEMK-UYRXBGFRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 470.53, ALogP 3.31, HBA 6, HBD 3, PSA 112.24, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(Cl)cc4F)c32)[nH]1
InChIKey: VYCCLXYWLSXHKT-VBKFSLOCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 511.99, ALogP 4.21, HBA 6, HBD 4, PSA 115.04, QED 0.32
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c2ccccc21
InChIKey: CBJZAKJGURGLPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 441.49, ALogP 2.77, HBA 5, HBD 1, PSA 85.85, QED 0.68
Compound (SMILES): C#Cc1cccc(Nc2ncnc3c2/C(=C/c2[nH]c(C(=O)NCCN4CCOCC4)cc2C)C(=O)N3)c1
InChIKey: ZJXFDKWJAGZFLT-HKWRFOASSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.56, ALogP 2.39, HBA 7, HBD 4, PSA 124.27, QED 0.29
Compound (SMILES): COc1cc(Br)c2c3c1C[C@H](N)C[C@H]3CO2
InChIKey: CLZKGXPLDDUCQZ-NKWVEPMBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding ability of compound at cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT 2B as radioligand
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.15, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c3ccccc3nc-2c[nH]1
InChIKey: PWFUHHSGSJDKCU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Kd = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 268.32, ALogP 3.62, HBA 3, HBD 1, PSA 54.98, QED 0.69
Compound (SMILES): C=CCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: IPKIKTHDWDXHPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 192.18, ALogP -0.4, HBA 4, HBD 2, PSA 83.54, QED 0.63
Compound (SMILES): C#CCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: HJYAFKKSAAYVHQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 190.16, ALogP -0.95, HBA 4, HBD 2, PSA 83.54, QED 0.57
Compound (SMILES): CC(=O)OCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: YQYBJEBDZCPCSM-AUSIDOKSSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta expressed in Sf-9 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 594.53, ALogP 1.34, HBA 13, HBD 6, PSA 218.02, QED 0.12
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: FWEDWNSLCBHVQT-HYBUGGRVSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta expressed in Sf-9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 636.61, ALogP 2.37, HBA 13, HBD 6, PSA 218.02, QED 0.11
Compound (SMILES): COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: KEDQCFRVSHYKLR-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Blockade of human HCN4 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 456.58, ALogP 3.21, HBA 6, HBD 0, PSA 60.47, QED 0.52
Compound (SMILES): NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BGBFZLZJWJZOCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 380.45, ALogP 0.89, HBA 6, HBD 2, PSA 94.8, QED 0.82
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCO)CC2)c2ccccc21
InChIKey: ZQTDYGUPNWJKJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 381.44, ALogP 0.92, HBA 6, HBD 2, PSA 89.01, QED 0.82
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-WXFUMESZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from Melanocortin 4 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-VXNXHJTFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from Melanocortin 4 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(C(=S)Nc3ccccc3)CC2)c2ccccc21
InChIKey: HYJMOLTXBOXNCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 472.57, ALogP 3.33, HBA 5, HBD 2, PSA 80.81, QED 0.57
Compound (SMILES): CC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: VQDPSXHKOQSFTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 422.49, ALogP 1.07, HBA 6, HBD 2, PSA 97.88, QED 0.75
Compound (SMILES): CC(=O)NCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: FTSYUMRTYVZTSI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 493.57, ALogP 0.57, HBA 7, HBD 3, PSA 126.98, QED 0.49
Compound (SMILES): NCCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: AINOAUBSOCDMCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 465.56, ALogP 0.78, HBA 7, HBD 3, PSA 123.9, QED 0.53
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3ccccc3)c3c(N)ncnc3n2)cc1
InChIKey: VQHJJHAACJKZCA-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.42, ALogP 4.01, HBA 5, HBD 1, PSA 67.93, QED 0.61
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RJGGRENGKYTGDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 427.51, ALogP 3.13, HBA 5, HBD 1, PSA 68.78, QED 0.69
Compound (SMILES): CCN(CC)CC(O)CNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: CBPCSPAXUJCCML-YVLHZVERSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 542.02, ALogP 3.57, HBA 7, HBD 5, PSA 135.27, QED 0.25
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)cc1OC
InChIKey: KMWDDWVXVLCLMH-ONEGZZNKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 3.27, HBA 3, HBD 0, PSA 31.35, QED 0.82
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21
InChIKey: BVHKIDFKISASAG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 538.61, ALogP 3.01, HBA 7, HBD 1, PSA 106.16, QED 0.36
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2c[nH]cn2)cn1
InChIKey: IFHWJTOFROTZBD-UHFFFAOYSA-N
Target: Carboxypeptidase M (SINGLE PROTEIN), Homo sapiens
UniProt: P14384
Assay: In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.24, ALogP 0.8, HBA 4, HBD 3, PSA 104.89, QED 0.72
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)Nc1nccs1)[C@H](C)N(O)C=O
InChIKey: VPADZEAGMFRILI-ZNMIVQPWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 412.56, ALogP 2.9, HBA 6, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)C(C)C)[C@H](C)N(O)C=O
InChIKey: NCKDXXIBASBEEV-MJBXVCDLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 384.5, ALogP 2.12, HBA 6, HBD 3, PSA 111.63, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
InChIKey: UWHDYIJAXRNLQS-XQLPTFJDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 398.53, ALogP 2.51, HBA 6, HBD 3, PSA 111.63, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
InChIKey: WEQCLTHHZZNFDV-ZNMIVQPWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 398.53, ALogP 2.51, HBA 6, HBD 3, PSA 111.63, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: MEXZQMUWOXIPKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 565.68, ALogP 2.35, HBA 8, HBD 3, PSA 136.21, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: KKXXFAOJNXXFIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 551.65, ALogP 1.96, HBA 8, HBD 3, PSA 136.21, QED 0.45
Compound (SMILES): CC(=O)NCCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: LTTBYTFVGSSGEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 507.6, ALogP 0.96, HBA 7, HBD 3, PSA 126.98, QED 0.43
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(N)nc2C)c(C)c1
InChIKey: NJHVQEJXKUFUMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 275.38, ALogP 3.21, HBA 4, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GVCHCLIZELWQCL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR assayed spectrophotometrically at 340 nM
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 452.47, ALogP 1.48, HBA 8, HBD 5, PSA 184.76, QED 0.32
Compound (SMILES): CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)N(O)C=O
InChIKey: CVMOEYXHQALNTG-SOLBZPMBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.53, ALogP 2.84, HBA 5, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: XWOGNJMNMNHLLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 536.68, ALogP 4.01, HBA 7, HBD 2, PSA 107.11, QED 0.47
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: IOLLERXPKZGYRA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 438.44, ALogP 1.45, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: SSPKJOYJIAOUSU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase assayed spectrophotometrically at 340 nM
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 438.44, ALogP 1.45, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: WFKZHYAJLQEESN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR assayed spectrophotometrically at 340 nM
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 466.45, ALogP 1, HBA 8, HBD 5, PSA 201.83, QED 0.27
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(C)(C)C
InChIKey: RGDBGIBFYROBCD-YNEHKIRRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 329.44, ALogP 1.16, HBA 4, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-HZUJVAHNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17