lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3cn(Cc4ccccc4)cn3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QBOVZTAVZZMGSC-JTLXUBPGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1526.85
Compound (SMILES): CS(=O)(=O)c1cc(F)ccc1NCC1=NCCN1
InChIKey: DLSVKFMVCHCZLY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): CN1CCN(C2=Nc3cc(O)ccc3Nc3ccccc32)CC1
InChIKey: JLYQCLIQUFEFFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 2C receptor in rat brain membranes
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 308.38, ALogP 2.77, HBA 5, HBD 2, PSA 51.1, QED 0.73
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: GQMQZXHAMCLBEK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 341.37, ALogP 4.37, HBA 6, HBD 1, PSA 94.62, QED 0.76
Compound (SMILES): Brc1c(NC2=N[C@@H]3CCCC[C@@H]3N2)ccc2nccnc12
InChIKey: MIYQUCZRQJRHHG-AOOOYVTPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor from cultured LM(tk-) cells using [3H]-prazosin
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.23, ALogP 3.07, HBA 5, HBD 2, PSA 62.2, QED 0.83
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): Cc1cnc2c(Br)c(NC3=NCCN3)ccc2n1
InChIKey: ICROYPJYNVAMQF-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for human Alpha-2C adrenergic receptor from cultured LM(tk-) cells using [3H]- prazosin
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 306.17, ALogP 2.07, HBA 5, HBD 2, PSA 62.2, QED 0.85
Compound (SMILES): CC/N=C(\S)NCCCCCc1c[nH]cn1
InChIKey: QOODRBUSKHNWEJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 240.38, ALogP 2.02, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: RSDDHGSKLOSQFK-RVDMUPIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.38, ALogP 4.86, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIKey: MTKHCEFATKQYMK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 474.89, ALogP 3.95, HBA 7, HBD 1, PSA 74.24, QED 0.52
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QLVKKYGVIQGKCF-NWRWCYCKSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1692
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: MAMOBOJNXYJCKT-ZSUNJJMTSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1817.9
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(OS(C)(=O)=O)cc32)CC1
InChIKey: LUZGPEPGAGXEQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor from rat frontal cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 387.46, ALogP 2.46, HBA 7, HBD 0, PSA 71.44, QED 0.74
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: DTIUHIDPXKIHMG-MNTGUQQXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Tested for inhibition of radioligand binding to cloned somatostatin receptor mSSTR3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1000.19
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCC)CC2)CC1
InChIKey: JQPHWWSHVFGYHV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 512.67, ALogP 4.87, HBA 6, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccccc3C2)CC1
InChIKey: UMEYBQLIJXNFOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 350.46, ALogP 3.26, HBA 4, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1ccccc1N2
InChIKey: NXWRIBLQJIVCRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 2C receptor in rat brain membranes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.41, ALogP 3.08, HBA 5, HBD 1, PSA 40.1, QED 0.88
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2ccccc21
InChIKey: JFVJCLYJXOVMSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 365.45, ALogP 4.17, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): NC(Cc1onc(O)c1Cl)C(=O)O
InChIKey: FDSXCQTXUSQQFH-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H[AMPA from rat recombinant GluA4o expressed in sS9 cells
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 206.59, ALogP -0.01, HBA 5, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: VQFBJGSUDSOXIC-VTWHXDHHSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1496.82
Compound (SMILES): CNCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: PTJNPXJBFCLNIN-ADLBEIHHSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1468.77
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: VGYKXDYTMYGULH-VRMAIKPUSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1454.74
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(O)cc32)CC1
InChIKey: KBSRARKSRVWNEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 2C receptor in rat brain membranes
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 308.38, ALogP 2.77, HBA 5, HBD 2, PSA 51.1, QED 0.73
Compound (SMILES): NC(Cc1onc(O)c1Br)C(=O)O
InChIKey: JRTOQOAGTSUNHA-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Binding affinity of compound was determined towards cloned Ionotropic glutamate receptor AMPA 1 (GluR1) expressed in Sf 9 insect cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 251.04, ALogP 0.1, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)nc2c1
InChIKey: WLDWWFXJFODOTC-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards Plasmin
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 377.84, ALogP 4.12, HBA 4, HBD 5, PSA 124.8, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](C(=O)O)C(C)(C)SN=O
InChIKey: ZIIQCSMRQKCOCT-YFKPBYRVSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 220.25, ALogP 0.77, HBA 5, HBD 2, PSA 95.83, QED 0.53
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc(O)cc2C1
InChIKey: BLYMJBIZMIGWFK-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]N-0437 binding on Dopamine receptor D2L of CHO K-1 cells
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSC[C@H](C(=O)O)NC1=O
InChIKey: UVIRGNNFCYBSOY-AVTGEJSLSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30938
Assay: Tested for inhibition of radioligand binding to cloned somatostatin receptor rSSTR5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 752.9, ALogP -0.95, HBA 10, HBD 10, PSA 270.86, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: LFOIRPWSTKRJFG-MNTGUQQXSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30938
Assay: Tested for inhibition of radioligand binding to cloned somatostatin receptor rSSTR5
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1001.18
Compound (SMILES): COc1ccc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1N2
InChIKey: VTMVQXBSLJXPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 2C receptor in rat brain membranes
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 322.41, ALogP 3.08, HBA 5, HBD 1, PSA 40.1, QED 0.88
Compound (SMILES): CCCCC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5
InChIKey: UAIUAJRUOCAUGH-RFEFPYPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for its binding affinity by displacing DAMGO to human cloned mu opioid receptor transfected into CHO cells using [35S]GTP-gamma-S, assay
Measurement: Ki = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 540.71, ALogP 4.87, HBA 5, HBD 5, PSA 104.6, QED 0.21
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: NSEQNLMYAPFUCS-MOSVSYJFSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1627.69
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: JDWHHFQLXIBCGA-GCZQCMBXSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1169.44
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-OYJGHGMNSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CSC[C@@H](C(=O)O)NC1=O
InChIKey: GCLWZDVCIUHXSH-JOXPAQKRSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30938
Assay: Tested for inhibition of radioligand binding to cloned somatostatin receptor rSSTR5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 900.07, ALogP -0.23, HBA 11, HBD 11, PSA 299.96, QED 0.07
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2ccccc2)n1
InChIKey: CQHOSPMLVTXHPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 301.35, ALogP 3.84, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): CO/C(=C\c1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)/C=C/c2c[nH]cn2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: YKXZBOLWPFOSEE-BCHAQARBSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-298 from human adenosine A2B receptor expressed in HEK293 cells at 10 uM
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 593.62, ALogP 2.32, HBA 14, HBD 3, PSA 189.59, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: NKORVPQBJCGYEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.41, ALogP 2.18, HBA 7, HBD 2, PSA 115.27, QED 0.57
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=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: UXUHFYAAKVDWBE-BWBQVKFQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Functional activity at the mouse melanocortin 5 receptor
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 928.06, ALogP -0.56, HBA 10, HBD 12, PSA 363.86, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=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(=O)NCC(N)=O
InChIKey: ZHFBHJALAOQGNU-ZPRVLUMXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Functional activity at the mouse melanocortin 5 receptor
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 985.12, ALogP -1.44, HBA 11, HBD 13, PSA 392.96, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=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(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: PYBMRTRMVZCBQQ-KZTMAIBYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Functional activity at the mouse melanocortin 5 receptor
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1309.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=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(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WAKZWGDSQCKJTJ-IJSCXIAKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Functional activity at the mouse melanocortin 5 receptor
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1450.62
Compound (SMILES): CC(C)CNCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: SUEXNHSBUXCNEQ-XOLVXVQESA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1499.83
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: RAVOOBQCBYHXBB-YEPYAHIISA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1185.44
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: GYAXOXYXFASSKI-QWFOSTMXSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1433.72
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=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: IBSSPYAGEMWLBR-NRQMHRBESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Functional activity at the mouse melanocortin 5 receptor
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 814.9, ALogP -1.23, HBA 9, HBD 11, PSA 334.76, QED 0.02
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)O)NC1=O
InChIKey: KDRDDUWNTUSPFR-IAGZALEMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Tested for inhibition of radioligand binding to cloned somatostatin receptor mSSTR3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 932.14, ALogP 0.42, HBA 12, HBD 11, PSA 299.96, QED 0.06
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(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: CZJLEWKLJVYQIZ-NTACYJAKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Functional activity at the mouse melanocortin 5 receptor
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1067.27
Compound (SMILES): FC(F)(F)c1nnc2c(NC3CCCC3)nc3ccc(Cl)cc3n12
InChIKey: BZULZOAWPMZGRT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 355.75, ALogP 4.3, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2c1NCCN2
InChIKey: CETMNKCDAHCKRC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Alpha-2B adrenergic receptor agonistic potency as inhibition of forskolin-stimulated cyclic adenosine monophosphate synthesis
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 296.17, ALogP 1.66, HBA 5, HBD 4, PSA 60.48, QED 0.64
Compound (SMILES): CC1CN=C(Nc2ccc3nccnc3c2Br)N1
InChIKey: XBTUHMKOYJCXOJ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for human Alpha-2C adrenergic receptor from cultured LM(tk-) cells using [3H]- prazosin
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 306.17, ALogP 2.15, HBA 5, HBD 2, PSA 62.2, QED 0.85
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PGKXDIMONUAMFR-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 552.55, ALogP 6.37, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): Brc1c(NC2=NCCS2)ccc2nccnc12
InChIKey: KSVHJUZGYJOCLG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for human Alpha-2C adrenergic receptor from cultured LM(tk-) cells using [3H]- prazosin
Measurement: Ki = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.19, ALogP 2.91, HBA 5, HBD 1, PSA 50.17, QED 0.88
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: YXXIQAWIZFAIOP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 469.34, ALogP 2.38, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): Ic1c(NC2=NCCN2)ccc2nccnc12
InChIKey: YYTGOWDNUUXBGS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for human Alpha-2C adrenergic receptor from cultured LM(tk-) cells using [3H]- prazosin
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 339.14, ALogP 1.61, HBA 5, HBD 2, PSA 62.2, QED 0.78
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: UTERPWJSMDDIGY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 521.31, ALogP 3.05, HBA 6, HBD 2, PSA 129.85, QED 0.22
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: OCAXFDULERPAJM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5
InChIKey: ZYESGPQRGYSCFE-SXOXXYQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for its binding affinity by displacing DAMGO to human cloned mu opioid receptor transfected into CHO cells using [35S]GTP-gamma-S, assay
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 457.57, ALogP 3.07, HBA 5, HBD 4, PSA 94.74, QED 0.48
Compound (SMILES): Clc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: VJQWCCBDYLTRPZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Alpha-2B adrenergic receptor agonistic potency as inhibition of forskolin-stimulated cyclic adenosine monophosphate synthesis
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 247.69, ALogP 1.65, HBA 5, HBD 2, PSA 62.2, QED 0.8
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
InChIKey: UNHGFWKSHHCRHF-DQEYMECFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using [3H]spiperone as radioligand
Measurement: Ki = 86.48 nM (pChEMBL 7.059999942779541)
Descriptors: MW 435.52, ALogP 4.56, HBA 6, HBD 1, PSA 58.18, QED 0.5
Compound (SMILES): Brc1c(NC2=NCCO2)ccc2nccnc12
InChIKey: HBHGSUXQIQVLPX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor from cultured LM(tk-) cells using [3H]-prazosin
Measurement: Ki = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 293.12, ALogP 2.19, HBA 5, HBD 1, PSA 59.4, QED 0.88
Compound (SMILES): CN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: BOFPIRRSGDHUCZ-QUCCMNQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]5-HT transporter uptake in rat brain synaptosomes
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: BOFPIRRSGDHUCZ-AZUAARDMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]5-HT transporter uptake in rat brain synaptosomes
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C1Nc2ccc(C(=O)c3ccco3)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1
InChIKey: XKTUKRBLWOHYIL-MLPAPPSSSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf1 kinase in cascade assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.22, ALogP 5.02, HBA 4, HBD 2, PSA 79.54, QED 0.48
Compound (SMILES): O=C(O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1
InChIKey: MXWICZOXPUWAHY-HNNXBMFYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Compound was tested for its ability to stimulate adenylyl cyclase activity in CHO-beta-3 adrenergic receptor cell membrane.
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 361.39, ALogP 1.56, HBA 6, HBD 3, PSA 97.25, QED 0.49
Compound (SMILES): CC(C)CN(Cc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1)CC(C)C
InChIKey: XLZIDLAEMCIGER-KJOZOQRMSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1555.93
Compound (SMILES): C[C@H](Cc1ncc(CCCC(=O)O)s1)NC[C@H](O)COc1ccccc1
InChIKey: BVBIXDIVUVDTEU-CABCVRRESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Compound was tested for its ability to stimulate adenylyl cyclase activity in CHO Beta-3 adrenergic receptor cell membrane.
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.49, ALogP 2.51, HBA 6, HBD 3, PSA 91.68, QED 0.53
Compound (SMILES): c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIKey: YNFBMDWHEHETJW-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1CCCN(C)C
InChIKey: OARBZUBLNNFTMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor in Cos-7 transfected cell type using [3H]5-CT as radioligand
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 389.5, ALogP 4.5, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC
InChIKey: IMEYGBIXGJLUIS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): S=C(NCCCCCc1c[nH]cn1)NCc1ccc(Cl)cc1
InChIKey: HEMGHPXVGLAJGV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine bound to membranes of CHO cells expressing guinea pig H1 receptors
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.89, ALogP 3.44, HBA 2, HBD 3, PSA 52.74, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)NO)cc1
InChIKey: XVUIGVGFVWRFJO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.42, ALogP 1.69, HBA 7, HBD 2, PSA 139.08, QED 0.38
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: BOFPIRRSGDHUCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2
InChIKey: ADXGNEYLLLSOAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.47, ALogP 3.42, HBA 6, HBD 1, PSA 100.55, QED 0.55
Compound (SMILES): C[C@H](Cc1ncc(CCC(=O)O)s1)NC[C@H](O)COc1ccccc1
InChIKey: RADSZQZWYHKGEG-KGLIPLIRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Compound was tested for its ability to stimulate adenylyl cyclase activity in CHO Beta-3 adrenergic receptor cell membrane.
Measurement: EC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 364.47, ALogP 2.12, HBA 6, HBD 3, PSA 91.68, QED 0.57
Compound (SMILES): Fc1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): O=C(O)c1ccccn1
InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: Q44079
Assay: Inhibition of Aeromonas hydrophila beta lactamase CphA by competitive inhibition assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 123.11, ALogP 0.78, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1
InChIKey: IDFDGLCIRPBHPZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 430.42, ALogP 4.03, HBA 5, HBD 5, PSA 166.33, QED 0.13
Compound (SMILES): N[C@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-GSVOUGTGSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Effect on Metabotropic glutamate receptor 4
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: OKHORWCUMZIORR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.82, ALogP 4.02, HBA 5, HBD 0, PSA 57.53, QED 0.65
Compound (SMILES): O=C1NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccccc32)CC1
InChIKey: GHAMYXPEZSUOCU-XZOQPEGZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]5-HT transporter uptake in rat brain synaptosomes
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.52, ALogP 3.05, HBA 3, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): O=C(O)c1cc(O)c2ccc(Cl)cc2n1
InChIKey: UAWVRVFHMOSAPU-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 223.62, ALogP 2.29, HBA 3, HBD 2, PSA 70.42, QED 0.78
Compound (SMILES): Clc1ccc(CN2CCN(Cc3ccc(Cl)nc3)CC2)cn1
InChIKey: CNGZCJSVMLVNQC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 1
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 337.25, ALogP 3.1, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: PLZWYQYDWCXHTF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 250.3, ALogP 2.5, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CCOP(=O)(O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1
InChIKey: NXNRJUFNJWZPSV-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.42, ALogP 4.05, HBA 6, HBD 6, PSA 195.79, QED 0.07
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(-c5nn[nH]n5)c4)c3O)cc2c1
InChIKey: GJUFBXBZNFDMPS-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 453.46, ALogP 3.3, HBA 6, HBD 6, PSA 177.65, QED 0.17
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CCC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1
InChIKey: FHUITTGJROXOFT-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 444.45, ALogP 4.42, HBA 5, HBD 5, PSA 166.33, QED 0.12
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)nc2c1
InChIKey: WLDWWFXJFODOTC-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 377.84, ALogP 4.12, HBA 4, HBD 5, PSA 124.8, QED 0.21
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(N)c4)c3O)cc2c1
InChIKey: ITEIWWXXJGTIIN-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.44, ALogP 3.7, HBA 4, HBD 6, PSA 149.21, QED 0.17
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(OP(=O)(O)O)c4)c3O)cc2c1
InChIKey: POVFJRKQEYTKEW-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 481.4, ALogP 3.59, HBA 5, HBD 7, PSA 189.95, QED 0.12
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1
InChIKey: XQFSYPPKOFEDPI-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.39, ALogP 4.1, HBA 5, HBD 5, PSA 166.33, QED 0.14
Compound (SMILES): N=C(N)c1cccc(-c2cc(CC(=O)O)cc(-c3cc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: XDFRAPJPJBIELU-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 427.46, ALogP 3.4, HBA 4, HBD 7, PSA 173.06, QED 0.18
Compound (SMILES): CC[C@]1(c2ccccc2)OC[C@H]([C@@H]2CCCCN2)O1
InChIKey: INOYCBNLWYEPSB-XHSDSOJGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Binding affinity to NMDA receptor (unknown origin)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 261.36, ALogP 2.81, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCCN3CCC(O)CC3)c2c1)C(=O)NC4=O
InChIKey: IHQAQVKWEYAOFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 510.59, ALogP 4.18, HBA 7, HBD 2, PSA 88.73, QED 0.35
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(Cl)c4)c3O)cc2c1
InChIKey: FXYCGUGBTUKHEE-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 419.87, ALogP 4.77, HBA 3, HBD 5, PSA 123.19, QED 0.24
Compound (SMILES): Fc1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1
InChIKey: IDFDGLCIRPBHPZ-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.42, ALogP 4.03, HBA 5, HBD 5, PSA 166.33, QED 0.13
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(C(=O)O)c4)c3O)cc2c1
InChIKey: GKBRKFXOZNXQPC-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 429.43, ALogP 3.82, HBA 4, HBD 6, PSA 160.49, QED 0.2
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4ccccc4)c3O)cc2c1
InChIKey: RPLCZJRWXYMODA-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 385.42, ALogP 4.12, HBA 3, HBD 5, PSA 123.19, QED 0.26
Compound (SMILES): Clc1ccc(CN2CCN(Cc3ccc(Cl)nc3)CC2)cn1
InChIKey: CNGZCJSVMLVNQC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 2
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 337.25, ALogP 3.1, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: PLZWYQYDWCXHTF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 250.3, ALogP 2.5, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(F)(F)F
InChIKey: RFFLKYMPEXAZRV-VJDGMENDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 750.77, ALogP 0, HBA 9, HBD 7, PSA 257.48, QED 0.09
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: PLZWYQYDWCXHTF-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 250.3, ALogP 2.5, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): Fc1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: PLZWYQYDWCXHTF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 250.3, ALogP 2.5, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2ccccc2)n1
InChIKey: CQHOSPMLVTXHPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 301.35, ALogP 3.84, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Fc1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: PLZWYQYDWCXHTF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 250.3, ALogP 2.5, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: PLZWYQYDWCXHTF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 250.3, ALogP 2.5, HBA 2, HBD 0, PSA 32.67, QED 0.77