lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]
InChIKey: ZMMJGEGLRURXTF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.41, ALogP 4.13, HBA 2, HBD 2, PSA 55.92, QED 0.33
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)n(C)n3)[nH]c2n(CC(C)C)c1=O
InChIKey: HJKKLUSNLZNJEQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 511.56, ALogP 2.76, HBA 9, HBD 2, PSA 128.83, QED 0.36
Compound (SMILES): COc1cc(OC)c(CNc2cnc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: RURZOOLNQASAMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)NCC2CC2)c(N)c1=O
InChIKey: HSCBDDXIIWYLQX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 434.52, ALogP 0.03, HBA 8, HBD 4, PSA 162.2, QED 0.46
Compound (SMILES): Clc1cccc(Cl)c1CO/N=C/c1cc[n+](CCCc2ccccc2)cc1
InChIKey: QLRUDVGUKJOCFW-PCLIKHOPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.33, ALogP 5.46, HBA 2, HBD 0, PSA 25.47, QED 0.28
Compound (SMILES): O=C1N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: VUYPJDFAKYXJEV-WESAGZJESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 606.77, ALogP 7.38, HBA 3, HBD 2, PSA 64.01, QED 0.19
Compound (SMILES): O=c1cc(O)c2ccc(O)cc2o1
InChIKey: CYSRKZFPSNZSCS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BBVKWFPUAZBKNG-SFTDATJTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 450.54, ALogP 2.82, HBA 4, HBD 4, PSA 126.31, QED 0.42
Compound (SMILES): Cc1cc(-c2nc3cc(F)ccc3s2)ccc1N
InChIKey: IFWLHIIUGSEKKE-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 = 55030 nM (pChEMBL 4.260000228881836)
Descriptors: MW 258.32, ALogP 3.99, HBA 3, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): COc1cc(C(C)Nc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: XYFUGBCTVUPCML-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.41, ALogP 2.39, HBA 9, HBD 3, PSA 130.43, QED 0.6
Compound (SMILES): COc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2
InChIKey: LVGKNESDSKGROR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 362.77, ALogP 4.12, HBA 6, HBD 1, PSA 82.06, QED 0.49
Compound (SMILES): O=c1c(C(c2ccc(C(c3c(O)oc4cc(O)ccc4c3=O)c3c(O)oc4cc(O)ccc4c3=O)cc2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: ZFUNYSBCRGYOGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 810.68, ALogP 6.12, HBA 16, HBD 8, PSA 282.68, QED 0.09
Compound (SMILES): COc1ccc(CNc2cnc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: FNHYWMRZQKRFLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
InChIKey: XQFRJNBWHJMXHO-RRKCRQDMSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.1, ALogP -1.22, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-KIGHRTHISA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): NC1(C(=O)O)CC=C(P(=O)(O)O)C1
InChIKey: BXQQPSDBGNFWBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Inhibition of forskolin-stimulated cAMP accumulation in CHO cells expressing hmGlu4a; No full inhibition
Measurement: EC50 ~ 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.12, ALogP -0.38, HBA 3, HBD 4, PSA 120.85, QED 0.46
Compound (SMILES): NC1(C(=O)O)C=C(P(=O)(O)O)CC1
InChIKey: MBXQIYUXGGUXIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Inhibition of forskolin-stimulated cAMP accumulation in CHO cells expressing hmGlu4a
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.12, ALogP -0.38, HBA 3, HBD 4, PSA 120.85, QED 0.46
Compound (SMILES): CSc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: UJOZKCHRUXUTNB-QZTJIDSGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1Cl
InChIKey: MKONYSHULTYBAP-MAUKXSAKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C
InChIKey: ZMSVHSPBTBNKJJ-NTCAYCPXSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation for RAR beta receptor
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 382.93, ALogP 6.95, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: KJHWRRVSXANANB-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1cc(OC)c(OC)cc1CNc1cnc2nc(N)nc(N)c2c1
InChIKey: OHPYNYOBOXXQQS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): COc1ccc(CN(C)c2cnc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: JEVMSWYIFZJASI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: JFCXCBBSUORTNS-YOEHRIQHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet adhesion to fibrinogen
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 436.47, ALogP 0.31, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1Cl
InChIKey: MKONYSHULTYBAP-YJBOKZPZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(Cl)ccc32)cc1
InChIKey: AYPHLNYJPXDWTG-ZWKOTPCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=C(c1cccc(Cc2ccccc2)c1)c1ccc2cccnc2c1O
InChIKey: HISIYDZZYZHWFN-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.39, ALogP 4.76, HBA 3, HBD 1, PSA 50.19, QED 0.55
Compound (SMILES): O=c1c(C(c2ccc(/C=C/c3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: XVNOXZVEWFRQBY-CCEZHUSRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 514.53, ALogP 6.66, HBA 6, HBD 2, PSA 100.88, QED 0.25
Compound (SMILES): CSc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-RBUKOAKNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: MVNUXJNXEWKALY-SPEDKVCISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 403.52, ALogP 2.21, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): COc1ccc2c(c1)[C@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: YDMNMWIUPFFTAH-RBUKOAKNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: VCKXZWWZOWEZJW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 470.86, ALogP 5.21, HBA 6, HBD 2, PSA 108.74, QED 0.54
Compound (SMILES): O=c1oc2ccccc2c(O)c1C1c2ccccc2Oc2c1c(=O)oc1ccccc21
InChIKey: OALUGYLIPAUKCN-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 410.38, ALogP 4.89, HBA 6, HBD 1, PSA 89.88, QED 0.39
Compound (SMILES): COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-HKTJVKLFSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Mus musculus
UniProt: P14142
Assay: Competitive inhibition of GLUT4 in mouse 3T3L1 cells assessed as reduction in insulin-stimulated [3H]-2-deoxy-D-glucose uptake preincubated for 20 mins followed by measured for [3H]-2-deoxy-D-glucose addition measured after 1 to 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): NC1(C(=O)O)C[C@@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-QWWZWVQMSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): CSc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-OALUTQOASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Clc1cccc2c1[C@H](c1ccccc1)CN1CCC[C@H]21
InChIKey: WSCXBXLVTABYHD-DOTOQJQBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C=CCC(CC=C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: DFGIMYUXEBBKPA-PMACEKPBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.56, ALogP 2.77, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): C=CC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GKHRDWHFKKUYAX-KURKYZTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 389.5, ALogP 1.82, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): COc1cccc2c1[C@H](c1ccccc1)CN1CCC[C@H]21
InChIKey: CWVGOAPJKCIVGU-DLBZAZTESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): N[C@]1(C(=O)O)C[C@@H]1CP(=O)(O)O
InChIKey: RACNCOSUCJNQDH-NQXXGFSBSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 receptor expressed in HEK 293 cells assessed as effect on inositol phosphate production
Measurement: EC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 195.11, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): O=C1N(Cc2cccc(CO)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1
InChIKey: VPFBCSZFKQTTKA-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 566.7, ALogP 4.05, HBA 5, HBD 4, PSA 104.47, QED 0.23
Compound (SMILES): N#Cc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: MEFHMLXHQQALTE-RBUKOAKNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 274.37, ALogP 3.84, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: NYIDPSGGLMYASF-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(C)c1ccc(N)cc1
InChIKey: BZORFPDSXLZWJF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 136.2, ALogP 1.33, HBA 2, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): CO/N=C(\C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZPOATHRARWHMKP-SENHGUMGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 704.54, ALogP 8.15, HBA 5, HBD 1, PSA 65.37, QED 0.13
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cncc(Br)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FZNRYDBDVZSZBQ-AWQADKOQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 648.43, ALogP 6.38, HBA 6, HBD 1, PSA 78.26, QED 0.2
Compound (SMILES): COc1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
InChIKey: OEPKGOMILUXZKW-RBUKOAKNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: NYIDPSGGLMYASF-ROUUACIJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(OC)cc(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HPNPIPKYYHLBEB-XKMRCYARSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 628.6, ALogP 6.24, HBA 7, HBD 1, PSA 83.83, QED 0.19
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(C)cc(C)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: LYOBOZHSPINFAT-XKMRCYARSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 596.6, ALogP 6.84, HBA 5, HBD 1, PSA 65.37, QED 0.21
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4cccc(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: DRASKOGBHVFRNI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.54, ALogP 2.3, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): CC[C@@H](NC(=O)N1C(=O)CC1SCc1ccccn1)c1ccccc1
InChIKey: HOPRIRGXAOEBRS-PYUWXLGESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 355.46, ALogP 3.73, HBA 4, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[C@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: JMACYTYQRXICAC-ZWKOTPCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(CC(C)C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IHRLDLKQHZGWQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 505.62, ALogP 3.49, HBA 8, HBD 2, PSA 119.6, QED 0.34
Compound (SMILES): O=C1CC(SCc2ccccn2)N1C(=O)N[C@H](CO)c1ccccc1
InChIKey: IRZVPGLYRJGEBO-LDCVWXEPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 357.44, ALogP 2.32, HBA 5, HBD 2, PSA 82.53, QED 0.78
Compound (SMILES): O=C1CC(SCc2ccccn2)N1C(=O)NCCOCc1ccccc1
InChIKey: RBBFEHDURWQNNN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 371.46, ALogP 2.8, HBA 5, HBD 1, PSA 71.53, QED 0.57
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(OC)c(Br)c(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SUIAZXTYRYLIFJ-PNFNHJRFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 707.49, ALogP 7.01, HBA 7, HBD 1, PSA 83.83, QED 0.16
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(OC)c(OC)c(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KPOSFDMDKKTTBT-SMTCOIIISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 658.62, ALogP 6.25, HBA 8, HBD 1, PSA 93.06, QED 0.17
Compound (SMILES): CO/N=C(\CN(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: POAWUKKCNDHCML-OJZPPULMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 690.56, ALogP 8.62, HBA 5, HBD 1, PSA 48.3, QED 0.12
Compound (SMILES): CO/N=C(\CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JDZPZWKVNPKOCW-JSKGAOECSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 676.53, ALogP 8.28, HBA 5, HBD 2, PSA 57.09, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccc(CC(=O)OC(C)(C)C)cc1)c1ccccc1
InChIKey: AOYCZXQJMYSZSX-PLEWWHCXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 454.59, ALogP 4.83, HBA 5, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: IEUDFLVLULWXJM-ZEQRLZLVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 383.5, ALogP 5.61, HBA 2, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): COc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: WVYZLMJSNLVPPG-QZTJIDSGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@H]3c3cc(Cl)ccc32)cc1
InChIKey: AYPHLNYJPXDWTG-ROUUACIJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CC[C@@H](NC(=O)N1C(=O)[C@@H](C)[C@@H]1SCc1ccccn1)c1ccccc1
InChIKey: YJXLFWWMHXAZHE-BJZITVGISA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 369.49, ALogP 3.98, HBA 4, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): C[C@H](NCCc1ccc(NCC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
InChIKey: GLYJSFOAMOWVFN-BUXKBTBVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 378.86, ALogP 2.8, HBA 5, HBD 5, PSA 101.82, QED 0.46
Compound (SMILES): FC(F)(F)c1cccc([C@@H]2CN3CCCC3c3cc(Cl)ccc32)c1
InChIKey: HZLIZTZPUBOXCK-ZENAZSQFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 351.8, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): C[C@H](NCCc1ccc(NC(C)(C)C(=O)O)cc1)[C@H](O)c1ccc(O)cc1
InChIKey: HYRVDKQMFQOZAK-LIRRHRJNSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.47, ALogP 2.92, HBA 5, HBD 5, PSA 101.82, QED 0.46
Compound (SMILES): CC(C)C[C@@H](COC1CC(=O)N1C(=O)N[C@H](C)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: YHXLZLPAZVBADQ-FDTPFYMFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 546.71, ALogP 4.5, HBA 6, HBD 3, PSA 126.07, QED 0.37
Compound (SMILES): CC(C)C[C@@H](CSC1CC(=O)N1C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: UEAVISVLNUMJDB-XLSWHLDHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 548.75, ALogP 4.66, HBA 6, HBD 3, PSA 116.84, QED 0.37
Compound (SMILES): CC[C@H](NC(=O)N1C(=O)CC1SC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: OCWXNGWMHIGPKB-GEDHSYEZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 574.83, ALogP 5.64, HBA 5, HBD 3, PSA 107.61, QED 0.28
Compound (SMILES): c1ccc([C@@H]2CN3CC[C@H]3c3ccccc32)cc1
InChIKey: ZPPKVPYQLWTSIK-IRXDYDNUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 235.33, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccccc2)cc1OC1CCCC1
InChIKey: UTUUPXBCDMQYRR-HSZRJFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 373.5, ALogP 5.79, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): C[C@H](NCCc1ccc(NCC(=O)O)c(I)c1)[C@H](O)c1ccc(O)cc1
InChIKey: YBSJGZFCWUMGSR-BUXKBTBVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 470.31, ALogP 2.75, HBA 5, HBD 5, PSA 101.82, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccccc1)c1ccccc1
InChIKey: YSIYYNWVNIFWQJ-IKJXHCRLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 340.45, ALogP 3.95, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): O=C(c1cc(Cc2ccccc2)cc(CN2CCCS2(=O)=O)c1)c1ncc2cccnc2c1O
InChIKey: UMPCIKHDGHZMJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Potency of compound was tested against HIV-1- containing integrase mutations (T66I, S153Y)
Measurement: EC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 473.55, ALogP 3.69, HBA 6, HBD 1, PSA 100.46, QED 0.43
Compound (SMILES): CCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: JVJDJWBKWUKBOF-SAPNQHFASA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation for RAR gamma receptor
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 376.54, ALogP 6.86, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(-c3nn[nH]n3)c1)N=C2c1ccccc1F
InChIKey: ROLRUNMSDPGQLT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]Cholecystokinin-8 binding to Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 635.7, ALogP 4.29, HBA 7, HBD 3, PSA 148.57, QED 0.29
Compound (SMILES): O=C(Nc1cccc(-c2nn[nH]n2)c1)NC1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
InChIKey: AGMNHLBQRZHCJL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was evaluated for the inhibition of 124 I-CCK-8 binding at Cholecystokinin type A receptor in rat pancreatic membranes
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 621.68, ALogP 3.99, HBA 7, HBD 3, PSA 148.57, QED 0.3
Compound (SMILES): N#CC(C(=O)c1ccccc1)=C1SCCS1
InChIKey: LQUWOBOEBIMLML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.34, ALogP 3.08, HBA 4, HBD 0, PSA 40.86, QED 0.46
Compound (SMILES): Oc1ncn(Cc2ccccc2)c2ncnc1-2
InChIKey: UTTXFXJKPUYGLW-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 49646 nM (pChEMBL 4.300000190734863)
Descriptors: MW 226.24, ALogP 1.53, HBA 5, HBD 1, PSA 63.83, QED 0.72
Compound (SMILES): O=C(Nc1cccc(-c2nn[nH]n2)c1)NC1N=C(c2ccccc2F)c2cccc(Cl)c2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
InChIKey: PZXHJJGRNCAFKD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was evaluated for the inhibition of 124 I-CCK-8 binding at Cholecystokinin type A receptor in rat pancreatic membranes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 656.12, ALogP 4.64, HBA 7, HBD 3, PSA 148.57, QED 0.28
Compound (SMILES): C/C(=C\c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cc1
InChIKey: NUSIBKZXKHKYDB-JQIJEIRASA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against Retinoic acid receptor beta
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Nc1nc(O)c2nc(N)n(Cc3cccs3)c2n1
InChIKey: HANOSGYMKMNFON-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 262.3, ALogP 0.81, HBA 8, HBD 3, PSA 115.87, QED 0.63
Compound (SMILES): C=CCN1C(=O)N(CC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: IWJSQELMWLOYSO-LWSSLDFYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Aspartic Protease
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 406.53, ALogP 3.04, HBA 3, HBD 2, PSA 64.01, QED 0.66
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: AJYSMFOKGBZPCF-DTQAZKPQSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation for RAR beta receptor
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 362.51, ALogP 6.6, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(Br)cc4)n(C)n3)[nH]c2n(CC(C)C)c1=O
InChIKey: YMDLEEXBLCIDHR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 572.46, ALogP 3.38, HBA 9, HBD 2, PSA 128.83, QED 0.32
Compound (SMILES): CC(C)=CCN1C(=O)N(CC=C(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: AJMLQZYOPGTFTI-VIJSPRBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 462.63, ALogP 4.6, HBA 3, HBD 2, PSA 64.01, QED 0.56
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: SZTDHZDMVLKTOM-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 534.64, ALogP 1.35, HBA 9, HBD 5, PSA 157.3, QED 0.21
Compound (SMILES): N=C(N)c1ccc(NC(=O)NCC(=O)NCc2cccc(Br)c2)cc1
InChIKey: ASOAXNORDNMUOF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against zymogen coagulation factor (fXa)
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 404.27, ALogP 2.17, HBA 3, HBD 5, PSA 120.1, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: RKFMEOUFVPJFKZ-ZWKOTPCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 309.41, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: DMOHNDKXEKUKGV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against zymogen coagulation factor (fXa)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.39, ALogP 4.01, HBA 3, HBD 5, PSA 120.1, QED 0.25
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: GVSFLAMLFQHOED-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity against Cannabinoid receptor 2 in mouse spleen
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 508.25, ALogP 6.05, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1
InChIKey: ORFZPLKMZALKSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity against Cannabinoid receptor 2 in mouse spleen
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 429.35, ALogP 5.29, HBA 4, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: QGJKHQRFJGLJLV-VFFRCKCKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 708.95, ALogP 1.75, HBA 10, HBD 6, PSA 196.21, QED 0.14
Compound (SMILES): OC1C2CCC1CN(Cc1ccccc1)C2
InChIKey: QBGJTVIWVSLDFA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 217.31, ALogP 1.89, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COc1ccc(-c2c[nH]c3c2-n2cccc2C3=O)cc1OC
InChIKey: XKXZTXKRFLTEGO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.31, ALogP 3.03, HBA 4, HBD 1, PSA 56.25, QED 0.63
Compound (SMILES): OC1(c2ccccc2)C2CCC1CN(Cc1ccccc1)C2
InChIKey: WOANCSOLQLZLRA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 293.41, ALogP 3.42, HBA 2, HBD 1, PSA 23.47, QED 0.94
Compound (SMILES): c1ccc(CN2CC3CCC(C2)C3c2ccccc2)cc1
InChIKey: MFMSAHMVZDKOHX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 277.41, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): Clc1ccc(C2C3CCC2CNC3)cc1
InChIKey: DQTXEZQCBHGHHZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 221.73, ALogP 3.05, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): c1ccc(C2C3CCC2CNC3)cc1
InChIKey: BGCULJQWALNKFG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 187.29, ALogP 2.4, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N(Cc1cncn1C)S(=O)(=O)c1ccccc1
InChIKey: KCGKTDGTUPTPRX-ONQYJDIISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesylation of H-Ras in DLD-1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 660.88, ALogP 6.6, HBA 6, HBD 2, PSA 121.6, QED 0.15
Compound (SMILES): O=C1Sc2cc3ccccc3cc2C(=O)N2CCSC12
InChIKey: KDSWEGBWFQAECO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of the 3'-end joining activity of HIV-1 integrase
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 301.39, ALogP 2.99, HBA 4, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CN1CC2CCC(C1)C2(O)c1ccccc1
InChIKey: BEWGTHOWZXPDEG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 217.31, ALogP 1.85, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): OC1(c2ccccc2)C2CCC1CNC2
InChIKey: NIJMHWHGJVEAMA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 203.29, ALogP 1.5, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): CN1CC2CCC(C1)C2c1ccc(Cl)cc1
InChIKey: QIAUIJSQWFLUGV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 235.76, ALogP 3.4, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O
InChIKey: NEMNPWINWMHUMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 626.02, ALogP 6.95, HBA 3, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): CCn1c(C)nc2c1C(=O)c1ccccc1C2=O
InChIKey: UZPNLDCCBLZMKN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 240.26, ALogP 1.99, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccccc1O
InChIKey: UORSDGBOJHYJLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mn+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 272.26, ALogP 1.17, HBA 4, HBD 4, PSA 98.66, QED 0.62
Compound (SMILES): FC(F)(F)c1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
InChIKey: LWXKKDYZAXBAPH-ZWKOTPCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: QEQITHSHGOQMTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity against Cannabinoid receptor 2 in mouse spleen
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 522.27, ALogP 6.44, HBA 4, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): c1ccc(CN2CC3CCC(C2)C3OC(c2ccccc2)c2ccccc2)cc1
InChIKey: KUUPJFHVCIKPKT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.54, ALogP 5.7, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(O)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: GKKBZWLPMWUEGE-SRTCYYMSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human Steroid 5-alpha-reductase type 2 in transfected SW-13 cells using [3H]- delta4-Androstenedione as substrate
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 387.56, ALogP 4.93, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccccc1
InChIKey: CCAVJKKSPCZNBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 3564.5 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.44, ALogP 3.4, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(C2CCCCC2)c1-c1ccccc1
InChIKey: VMQKJBAFCRNHRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 605.3 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.51, ALogP 4.49, HBA 4, HBD 1, PSA 50.16, QED 0.87
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: TZIQMBGFFOXDIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity against Cannabinoid receptor 2 in mouse spleen
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 510.22, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): CC(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: GZTFCCSCFVFAJC-WFSCRAEGSA-N
Target: CaM kinase I alpha (SINGLE PROTEIN), Zea mays
UniProt: O04417
Assay: Inhibition of Calcium-dependent protein kinase 1 (CDPK-1) from maize seedlings
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1110.35