lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CC(=O)c2c(Sc3cccs3)ccc(-c3ccccn3)c2C1
InChIKey: AOZALWRGTMILIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 351.5, ALogP 5.73, HBA 4, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): COc1nc(CSc2ccc(-c3nccs3)c3c2C(=O)CC(C)C3)ns1
InChIKey: XBXOXHQNEMHVJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 403.55, ALogP 4.73, HBA 8, HBD 0, PSA 64.97, QED 0.57
Compound (SMILES): CC1CC(=O)c2c(SCc3ncn(C)n3)ccc(-c3nccs3)c2C1
InChIKey: OXUTXRZFYPFZEZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.5, ALogP 4, HBA 7, HBD 0, PSA 60.67, QED 0.65
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: NRCNHRJESVKFJO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CCC2
InChIKey: GIWBACLLMIJHCB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 283.4, ALogP 4.38, HBA 3, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: GXYIMPYRUIKXIS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cnccn2)c2c1C(=O)CC(C)C2
InChIKey: LGRQUGHDTPHNOB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.41, ALogP 4.02, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): CCSc1ccc(-c2ncco2)c2c1C(=O)CC(C)C2
InChIKey: IMNDRTREIHGIIE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 287.38, ALogP 4.22, HBA 4, HBD 0, PSA 43.1, QED 0.79
Compound (SMILES): CC1CC(=O)c2c(SCc3cn[nH]n3)ccc(-c3nccs3)c2C1
InChIKey: SFQDQVWLPSONMD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 356.48, ALogP 3.99, HBA 6, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)C2
InChIKey: IREBWVNSEHBJRT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cccc[n+]2[O-])c2c1C(=O)CC(C)C2
InChIKey: VJZVGAVVQZUCQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 313.42, ALogP 3.86, HBA 3, HBD 0, PSA 44.01, QED 0.49
Compound (SMILES): O=C(O)CNCP(=O)(O)O
InChIKey: XDDAORKBJWWYJS-UHFFFAOYSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Spinacia oleracea
UniProt: A1YYP7
Assay: Inhibition of Spinacia oleracea (spinach) glutamine synthetase activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 169.07, ALogP -1.2, HBA 3, HBD 4, PSA 106.86, QED 0.39
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: OVZWUDZIAAHNFG-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 322.45, ALogP 3.52, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/C(C)C)CC(=O)NO
InChIKey: IHERVMJHCHNTKO-YJJOXIQCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.45, ALogP 1.42, HBA 4, HBD 5, PSA 123.32, QED 0.27
Compound (SMILES): CCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: VIIKXOMKTCBGQP-XAXZAPFOSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Antagonistic activity against metabotropic glutamate receptor 7 (mGluR7) was evaluated
Measurement: IC50 = 67820 nM (pChEMBL 4.170000076293945)
Descriptors: MW 395.45, ALogP 3.84, HBA 4, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCOC)N1
InChIKey: CPNQDPLKZHXMSB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human Alpha-2b adrenergic receptor
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 679.86, ALogP 6.09, HBA 7, HBD 3, PSA 139.83, QED 0.09
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COC)N1
InChIKey: YLUGVAMRGOIDDQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human Alpha-2b adrenergic receptor
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 637.78, ALogP 4.92, HBA 7, HBD 3, PSA 139.83, QED 0.14
Compound (SMILES): NC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)O
InChIKey: BCMKQOREHHIJIN-KOUVAXTNSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonistic activity against metabotropic glutamate receptor 4 (mGluR4) was evaluated
Measurement: IC50 = 11410 nM (pChEMBL 4.940000057220459)
Descriptors: MW 457.53, ALogP 4.68, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CCCCCCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: JHMUTZFKEQDSCJ-FBQMFOLFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonistic activity against metabotropic glutamate receptor 4 (mGluR4) was evaluated
Measurement: IC50 = 20120 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.62, ALogP 6.18, HBA 4, HBD 3, PSA 109.85, QED 0.3
Compound (SMILES): CN(c1ccc(/C=C/C(=O)NO)cc1)S(=O)(=O)c1ccccc1
InChIKey: IAMCGWXEUBEXCF-FMIVXFBMSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 332.38, ALogP 2.03, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): CCCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: HOARSDISRSQYDP-LLQWRFHZSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonistic activity against metabotropic glutamate receptor 4 (mGluR4) was evaluated
Measurement: IC50 = 12530 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.54, ALogP 5.01, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: RVDRTVSKBHTUTQ-POHHUGBHSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Antagonistic activity against metabotropic glutamate receptor 7 (mGluR7) was evaluated
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 423.51, ALogP 4.62, HBA 4, HBD 3, PSA 109.85, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: RQZMFVKQWUAIHP-CHYAVIAWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonistic activity against metabotropic glutamate receptor 4 (mGluR4) was evaluated
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 409.48, ALogP 4.09, HBA 4, HBD 3, PSA 109.85, QED 0.64
Compound (SMILES): CC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: NBAKIHCDPVZWRB-LFNZXSRPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonistic activity against metabotropic glutamate receptor 4 (mGluR4) was evaluated
Measurement: IC50 = 60350 nM (pChEMBL 4.21999979019165)
Descriptors: MW 381.43, ALogP 3.45, HBA 4, HBD 3, PSA 109.85, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: PIHWDFKUEPTNFH-RFYMFKDESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 540.71, ALogP 5.86, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): CCCN(CCC)[C@H]1CCn2ccc(C)c2C1
InChIKey: HCZAXFOGTCSPTF-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: PDTYLGXVBIWRIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cdc2 kinase
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 353.4, ALogP 3.08, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C=O)ccc2C1
InChIKey: RIOOLQVLOZQLQJ-ZDUSSCGKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1ccccc1NCC1=NCCN1
InChIKey: RGGYMFBJVPVXKH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Concentration required for 50% inhibition of binding against human Alpha-1B adrenergic receptor
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 258.32, ALogP 0.99, HBA 4, HBD 3, PSA 65.52, QED 0.74
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-WKILWMFISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 kinase
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: MUWNONLJXQJWBU-SXNYVGIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487, ALogP 4.97, HBA 5, HBD 2, PSA 65.82, QED 0.51
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2ccc(C)c2C1
InChIKey: HCZAXFOGTCSPTF-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)C1C5
InChIKey: XYNMWXGXZKKUFD-GRDMHCDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 365.43, ALogP 1.98, HBA 5, HBD 3, PSA 81.61, QED 0.71
Compound (SMILES): COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
InChIKey: XQDCKJKKMFWXGB-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.25, ALogP 2.82, HBA 7, HBD 3, PSA 113.27, QED 0.37
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: AZKXBAPRQCXHRZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression activity in HEP G2 cells expressing glucocorticoid receptor compared to Dexamethasone
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 451.49, ALogP 7.47, HBA 3, HBD 1, PSA 30.49, QED 0.44
Compound (SMILES): O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO
InChIKey: QRPSQQUYPMFERG-LFYBBSHMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.38, ALogP 1.9, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NO
InChIKey: JTDYUFSDZATMKU-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 326.35, ALogP 2.5, HBA 4, HBD 2, PSA 86.71, QED 0.37
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(C)ccc2C1
InChIKey: OAWCCPORHBJQQY-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2cc(C)cc2C1
InChIKey: SPZKFYULWLAAQF-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(CO)ccc2C1
InChIKey: FFZALGRQJRVCKO-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2cccc2C1
InChIKey: BCXCDTKLXHURCX-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 220.36, ALogP 2.92, HBA 2, HBD 0, PSA 8.17, QED 0.74
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(Cl)cc(Cl)c1)O2)C(C)=CC(C)(C)N3
InChIKey: UTLVNNNRCCRBDZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression activity in HEP G2 cells expressing glucocorticoid receptor compared to Dexamethasone
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 452.38, ALogP 7.76, HBA 3, HBD 1, PSA 30.49, QED 0.43
Compound (SMILES): COc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: ADVCMQZATPXDMZ-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)cc1
InChIKey: XZZLYYYXSWYYKL-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1
InChIKey: OSVMSQACZRYAPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibitory concentration required against 5-HT3 receptor in bovine area postrema using [3H]GR-65630
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.54, ALogP 3.37, HBA 6, HBD 1, PSA 54.4, QED 0.79
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: NCCODGOBVZOLFU-KUUIDPPJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for binding affinity towards cholecystokinin type B receptor in mouse brain by displacement of [3H]pBC264 radioligand
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 557.69, ALogP 5.18, HBA 4, HBD 3, PSA 111.73, QED 0.32
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(Oc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OOLKCFWNZIVZNS-OPHJQFGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(-c6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BODOIOJWEKAOMM-OBSSAXLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OCSC)c1)O2)C(C)=CC(C)(C)N3
InChIKey: PZGBWVRLVNGXMZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity for mineralocorticoid receptor
Measurement: Ki = 3838 nM (pChEMBL 5.420000076293945)
Descriptors: MW 459.61, ALogP 7.15, HBA 5, HBD 1, PSA 39.72, QED 0.41
Compound (SMILES): CC(C)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: VWOQXPBXOWHZCH-MSOLQXFVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 431.6, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1)CC(=O)O
InChIKey: LZZPPPZINPSHEI-VQCFNYAOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for binding affinity towards cholecystokinin type B receptor in mouse brain by displacement of [3H]pBC264 radioligand
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 592.14, ALogP 5.83, HBA 4, HBD 3, PSA 111.73, QED 0.27
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(-c6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LAFAZHYCYGLKBS-OPHJQFGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(/C=C/c6ccccn6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BXJRBGNXZAKXLL-NIHFJDDDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 517.63, ALogP 5.14, HBA 5, HBD 3, PSA 81.61, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(Oc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: VRPOLMJTYHGPAL-OPHJQFGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(OCc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BNKGLONSJXLHNY-HYXRUMHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(Oc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JEUCGGOZAIJNFG-OBSSAXLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(-c6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PKDUVBIPSGHDLQ-OBSSAXLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccccc1NCC1=NCCN1
InChIKey: JQBLEBHNQPKFKG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Concentration required for 50% inhibition of binding against human Alpha-1B adrenergic receptor
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 274.37, ALogP 1.58, HBA 4, HBD 2, PSA 56.73, QED 0.83
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(-c6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KLYHOTNAJOEIKN-OPHJQFGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): O=C(c1cc(COCc2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: QVVDNCZGGYXLLJ-UIOOFZCWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (Tc80) in Trypanosoma cruzi
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 517.58, ALogP 4.37, HBA 7, HBD 0, PSA 102.18, QED 0.39
Compound (SMILES): CCN(C)C(=O)c1ccccc1NCC1=NCCN1
InChIKey: MJGIIZLIKBMVQO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Concentration required for 50% inhibition of binding against human Alpha-1B adrenergic receptor
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 260.34, ALogP 1.19, HBA 4, HBD 2, PSA 56.73, QED 0.84
Compound (SMILES): CCCCNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: PIZWZQQKQFIBPD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Concentration required for 50% inhibition of binding against human Alpha-1B adrenergic receptor
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 274.37, ALogP 1.63, HBA 4, HBD 3, PSA 65.52, QED 0.66
Compound (SMILES): CCCNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: CGRLAWJJBVDUOY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against cloned human alpha-1B-adrenoceptor receptors expressed in rat-1 fibroblasts
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 260.34, ALogP 1.24, HBA 4, HBD 3, PSA 65.52, QED 0.72
Compound (SMILES): CCCN1CCO[C@H]2c3cc(O)ccc3OC[C@@H]21
InChIKey: YOILXOMTHPUMRG-JSGCOSHPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK293 cells after 90 mins by microbeta counting based assay
Measurement: Ki = 5620 nM (pChEMBL 5.25)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: SVFVXLQUTFNIGW-FKKYHJNPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 501.03, ALogP 5.28, HBA 5, HBD 1, PSA 54.82, QED 0.49
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: JLKOGSSZSBFPNY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression activity in HEP G2 cells expressing glucocorticoid receptor compared to Dexamethasone
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 383.49, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(OCc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KTXWLWWFYDYESF-MNKNVGQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(Oc6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SSFSWVIFTITAGI-OBSSAXLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(OCc6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: RXOYYGMYKUAUNP-HYXRUMHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(OCc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UWZCXFMGRUEOHE-MNKNVGQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccccc3)CC2)CC1
InChIKey: QWOWPFGONZKUAH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory concentration required against 5-HT uptake in rat cortex
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.52, ALogP 3.36, HBA 5, HBD 1, PSA 45.17, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
InChIKey: NOOJLZTTWSNHOX-UWVGGRQHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of Gpp(NH)p (pretreatment with 100 nM of compound)
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 284.36, ALogP -1.13, HBA 4, HBD 4, PSA 113.32, QED 0.47
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(Cc4ccccc4)CC3)nnc2n1
InChIKey: IDGWYMMARYUEBB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: In vitro inhibitory concentration required against Protein-tyrosine phosphatase alpha in the presence of 300 nM DTT
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 351.42, ALogP 0.3, HBA 9, HBD 2, PSA 122.97, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2CCCCC2)cc1
InChIKey: MVEPSFJZKBVDHV-UXHICEINSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.6, ALogP 2.11, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCOCC1)[C@H](CN1C(=O)c2ccccc2C1=O)C(=O)NO
InChIKey: NFRICHJLQIOONF-SJORKVTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.46, ALogP 0.93, HBA 6, HBD 2, PSA 116.25, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)cc1
InChIKey: IRBWGGQXMBAYQL-YADHBBJMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.64, ALogP 2.65, HBA 6, HBD 2, PSA 116.25, QED 0.38
Compound (SMILES): CCS(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1
InChIKey: ZVAKMIZOMSWYGQ-SJORKVTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.57, ALogP 1.6, HBA 5, HBD 2, PSA 107.02, QED 0.44
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)C1C5
InChIKey: BBXYTWYGJXPWTP-RFTKNZGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 415.49, ALogP 4, HBA 5, HBD 2, PSA 66.07, QED 0.62
Compound (SMILES): CNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: SPDFYEGKQZMPHC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Concentration required for 50% inhibition of binding against human Alpha-1B adrenergic receptor
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 232.29, ALogP 0.46, HBA 4, HBD 3, PSA 65.52, QED 0.71
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC3CCCC3)C(=O)N3CCCCC3)cccc12
InChIKey: ZRDGYJAMDSHROJ-RPBOFIJWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 558.75, ALogP 3.86, HBA 6, HBD 2, PSA 110.26, QED 0.34
Compound (SMILES): CCCN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: PTYZKNZXNKWTEF-MSOLQXFVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.6, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): CS(=O)(=O)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)C1CC1
InChIKey: QHRUJPVXLYJUEM-MSOLQXFVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.58, ALogP 1.74, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)C1C5
InChIKey: KIKDBGIHSKQHMV-WTZMOYRQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 379.46, ALogP 2.28, HBA 5, HBD 2, PSA 70.61, QED 0.8
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)C(F)(F)F
InChIKey: LRVIJTRFTUQDKW-CABCVRRESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.52, ALogP 2.1, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): CS(=O)(=O)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)C1CCCC1
InChIKey: ARFFCGXUOISSHZ-UXHICEINSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.64, ALogP 2.52, HBA 5, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3SC[C@@H]21
InChIKey: OMQYELRKBALQJF-GXTWGEPZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Agonist activity by measuring the [3H]thymidine uptake against Dopamine receptor D3 from rat
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3SC[C@H]21
InChIKey: OMQYELRKBALQJF-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity by measuring the [3H]thymidine uptake against Dopamine receptor D2L from rat
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2CCO
InChIKey: VAQOTZQDXZDBJK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 179.18, ALogP -0.6, HBA 6, HBD 2, PSA 89.85, QED 0.64
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OC(=O)N(C)C)c1)O2)C(C)=CC(C)(C)N3
InChIKey: VAGCBEBNRFICRM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression activity in HEP G2 cells expressing glucocorticoid receptor compared to Dexamethasone
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.57, ALogP 6.51, HBA 5, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccc(Cl)cc1-3
InChIKey: ANIOYQXTAMMUKZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity for mineralocorticoid receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): C[N+](C)(C)CC(=O)O
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-O
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 118.16, ALogP -0.22, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CC(C)OC(=O)c1ccccc1NCC1=NCCN1
InChIKey: OZXBSTCCARQDBM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Concentration required for 50% inhibition of binding against human Alpha-1B adrenergic receptor
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 261.32, ALogP 1.67, HBA 5, HBD 2, PSA 62.72, QED 0.79
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(C(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)O
InChIKey: UIISAWYHPZCXHX-VKXCFGGISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for binding affinity towards cholecystokinin type B receptor in mouse brain by displacement of [3H]pBC264 radioligand (icv)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 611.57, ALogP 6.55, HBA 4, HBD 2, PSA 99.7, QED 0.2
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)nnc2n1
InChIKey: DZEQIAGNCDPNJU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: In vitro inhibitory concentration required against Protein-tyrosine phosphatase alpha in the presence of 300 nM DTT
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 427.52, ALogP 1.96, HBA 9, HBD 2, PSA 122.97, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCOCC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: QSRYPQMSBYPAQC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.59, ALogP 3.85, HBA 7, HBD 1, PSA 106.03, QED 0.21
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1)c1cccc(N2CCOCC2)c1
InChIKey: QMIMHUDEVKGOTQ-DVQDXYAYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 336.44, ALogP 3.41, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCN(CC)Cc1nnc2nc(N)nc(N)c2n1
InChIKey: YQHZTGWSLGCDMD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: In vitro inhibitory concentration required against Protein-tyrosine phosphatase alpha in the presence of 300 nM DTT
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.29, ALogP -0.18, HBA 8, HBD 2, PSA 119.73, QED 0.76
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)c1cccc2ccccc12
InChIKey: FCGVXISUYVDDPU-RPWUZVMVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.68, ALogP 3.79, HBA 5, HBD 2, PSA 107.02, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WHSIXKUPQCKWBY-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25177 / H37Ra)
UniProt: A5U4N0
Assay: Inhibition of Mycobacterium tuberculosis H37Ra ATCC 25177 adenosine kinase using varying levels of [3H]Ado as substrate in presence of adenosine deaminase inhibitor deoxycoformycin by Line-weaver burk plot analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 392.15, ALogP -0.77, HBA 8, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: RJWLAIMXRBDUMH-ULQDDVLXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease BetaCoV/Wuhan/WIV04/2019 expressed in Escherichia coli BL21(DE3) cells using FRET as substrate incubated for 1 hr
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 401.57, ALogP 1.5, HBA 5, HBD 3, PSA 104.37, QED 0.41
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: MVRHXCGLUWVMKH-CVEARBPZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.55, ALogP 1.21, HBA 5, HBD 2, PSA 107.02, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(OC(=O)C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: FUYGKZYSHSZHFI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 595.72, ALogP 4.64, HBA 9, HBD 1, PSA 126.34, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCOCC2)cc1
InChIKey: GWEITLSXCOXESW-RTWAWAEBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.61, ALogP 1.49, HBA 7, HBD 2, PSA 125.48, QED 0.37
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCOCC1)S(C)(=O)=O
InChIKey: OEPLGUBYTRYCJX-CABCVRRESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.52, ALogP 0.05, HBA 6, HBD 2, PSA 116.25, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1
InChIKey: YLYMDJMYRSEUOA-SJORKVTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.59, ALogP 1.06, HBA 5, HBD 2, PSA 110.26, QED 0.42
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OKYUILRERWOFCH-RTWAWAEBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.06, ALogP 3.29, HBA 5, HBD 2, PSA 107.02, QED 0.4
Compound (SMILES): CC(C)S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1
InChIKey: ZBTKKYFIZQHNDQ-MSOLQXFVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.6, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): COc1cc2c(cc1O)CCN1Cc3c(ccc(O)c3OC)C[C@@H]21
InChIKey: OPLHOPJAFJJLPX-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(C)cc(C(C)C)c2)C(=O)N1
InChIKey: YINOLIYDTHQXKP-PKTNWEFCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin)
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 537.7, ALogP 4.22, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): O=C(O)CNCP(=O)(O)O
InChIKey: XDDAORKBJWWYJS-UHFFFAOYSA-N
Target: Cytochrome P450 71B1 (SINGLE PROTEIN), Thlaspi arvense
UniProt: P49264
Assay: Inhibition of Thlaspi arvense CPR-fused CYP71B1 expressed in Escherichia coli DH5alpha assessed as conversion of benzo(a)pyrene to 3-hydroxybenzo(a)pyrene
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 169.07, ALogP -1.2, HBA 3, HBD 4, PSA 106.86, QED 0.39
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: OVZWUDZIAAHNFG-HXUWFJFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminomethyl-coumarin) as substrate
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 322.45, ALogP 3.52, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/C(C)C)CC(=O)NO
InChIKey: IHERVMJHCHNTKO-YJJOXIQCSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 386.45, ALogP 1.42, HBA 4, HBD 5, PSA 123.32, QED 0.27
Compound (SMILES): CCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: VIIKXOMKTCBGQP-XAXZAPFOSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Antagonistic activity against metabotropic glutamate receptor 8 (mGluR8) was evaluated
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 395.45, ALogP 3.84, HBA 4, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCOC)N1
InChIKey: CPNQDPLKZHXMSB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity against human Alpha-2c adrenergic receptor
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 679.86, ALogP 6.09, HBA 7, HBD 3, PSA 139.83, QED 0.09
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COC)N1
InChIKey: YLUGVAMRGOIDDQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity against human Alpha-2c adrenergic receptor
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 637.78, ALogP 4.92, HBA 7, HBD 3, PSA 139.83, QED 0.14