lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: GCUCIFQCGJIRNT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.23, ALogP 1.52, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): CCOc1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: DMULMZBZVBBWBY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.34, ALogP 3.22, HBA 3, HBD 4, PSA 95.12, QED 0.44
Compound (SMILES): CC(C)COc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: HSHVHNIOQTZSOQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.38, ALogP 3.25, HBA 4, HBD 4, PSA 108.01, QED 0.43
Compound (SMILES): CCOc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: LNZOGIFQFBYRHJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 296.33, ALogP 2.62, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): CCCCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: MYFUZBBFJMXIGZ-WJGTVDCRSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 420.59, ALogP 4.81, HBA 4, HBD 3, PSA 94.83, QED 0.28
Compound (SMILES): CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-MYUZEXMDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki > 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: VHMOHBHADBLFMA-OTSNLXBQSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: 50% effective concentration required to inhibit Human Rhinovirus 2 Protease 3C
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 594.71, ALogP 2.92, HBA 7, HBD 4, PSA 165.92, QED 0.16
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCCCC1
InChIKey: VOMWVPBXPITBHJ-ZRLJFWBXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Effective concentration which increases intracellular c-AMP production in mouse Prostanoid EP2 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.59, ALogP 4.81, HBA 4, HBD 3, PSA 94.83, QED 0.31
Compound (SMILES): CCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: KSPWVOZYNMKFCC-FYHHZQEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 468.64, ALogP 2.94, HBA 7, HBD 3, PSA 104.06, QED 0.28
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1
InChIKey: XRISENIKJUKIHD-NGQXOGPYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.58, ALogP 4.34, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccccc3n2C)c(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PRTBWEHHMHBKER-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF receptor autophosphorylation in mouse fibroblasts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.72, ALogP 7.97, HBA 6, HBD 2, PSA 68.06, QED 0.19
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XRYLGRGAWQSVQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XRYLGRGAWQSVQW-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal homogenate
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: LJHSZEIWFDSULF-VWNXMTODSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 520.59, ALogP 3.87, HBA 7, HBD 3, PSA 130.09, QED 0.32
Compound (SMILES): COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIKey: CRSFLLTWRCYNNX-QBNNUVSCSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 370.31, ALogP -1.31, HBA 10, HBD 5, PSA 159.05, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: DHZSRYYUAYXLLX-OXJNMPFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.48, ALogP 3.62, HBA 5, HBD 2, PSA 91.76, QED 0.47
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](C)N(O)C=O)C3=O)cc2)c2ccccc2n1
InChIKey: QTGLVPVEYPPUEP-LAUBAEHRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.48, ALogP 3.71, HBA 5, HBD 1, PSA 82.97, QED 0.36
Compound (SMILES): CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XRYLGRGAWQSVQW-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): O=C(O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: NEWBNFQOFWWYHJ-ZMCLOISQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.56, ALogP 2.41, HBA 6, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): CCCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: FIQXCPHRXZECRQ-OOGOAWJDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 482.66, ALogP 3.33, HBA 7, HBD 3, PSA 104.06, QED 0.26
Compound (SMILES): COc1ccccc1C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
InChIKey: UFVYMWZFQCQLEP-KNBXEBOLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.58, ALogP 2.41, HBA 7, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](N)C(=O)NO)C3=O)cc2)cc(C)n1
InChIKey: QFBSFEVNNJBNOX-MSOLQXFVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 384.44, ALogP 1.46, HBA 6, HBD 3, PSA 117.78, QED 0.51
Compound (SMILES): CCC[C@@H](C(=O)NO)[C@@]1(N)CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: JTEKRZIXTMGGJR-NVQXNPDNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 462.55, ALogP 3.48, HBA 6, HBD 3, PSA 117.78, QED 0.35
Compound (SMILES): Cc1ccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)cc1
InChIKey: UDWOCRVBJNZFKS-MNYXPOPXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 424.58, ALogP 2.71, HBA 6, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@](N)([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OUOMLZAHOSXYHR-GYCJOSAFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.5, ALogP 2.7, HBA 6, HBD 3, PSA 117.78, QED 0.41
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C5/SC(=O)NC5=O)cc43)ccc21
InChIKey: KKABGOOTLHQIHG-HYARGMPZSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.59, ALogP 6.42, HBA 4, HBD 1, PSA 59.31, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)NO)C3=O)cc2)cc(C)n1
InChIKey: FGGOECPJNJCERE-RTWAWAEBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 484.55, ALogP 3.03, HBA 7, HBD 3, PSA 130.09, QED 0.41
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: YTIOGZLHYJDYTK-VFFRCKCKSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Binding affinity against human cathepsin E
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 636.86, ALogP 2.05, HBA 7, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): COc1ccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)cc1
InChIKey: AZYKMZOJGGSIIB-DXWQYRMGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.58, ALogP 2.41, HBA 7, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): COc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: FVUMVRZMKJTVOG-SXHXOKGWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 440.58, ALogP 2.41, HBA 7, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: MMIDVSOIHUMUKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro by displacement of [3H]raclopride from Dopamine receptor D2 on rat striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 310.38, ALogP 2.63, HBA 4, HBD 1, PSA 33.09, QED 0.81
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@]1(N)CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: JTEKRZIXTMGGJR-GJZUVCINSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 462.55, ALogP 3.48, HBA 6, HBD 3, PSA 117.78, QED 0.35
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCSCCC(=O)O
InChIKey: RCGYQAZHHZBXTR-LKUXFXEPSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 390.57, ALogP 2.74, HBA 6, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CSCCSCC(=O)O
InChIKey: TYOKLUCZRWRWLV-BRDXMMLSSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 390.57, ALogP 2.6, HBA 6, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCOCC(=O)O
InChIKey: UWFCXHGOHSCEDY-XPLDUGHQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 374.5, ALogP 2.03, HBA 6, HBD 3, PSA 104.06, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)O
InChIKey: XPMFBRQXMYFOPC-JGEMWAQNSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Affinity for mouse Prostanoid EP1 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.53, ALogP 3.18, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4sc(CCC(=O)O)cc43)ccc21
InChIKey: DZGIOQCOHRMFAU-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for Retinoic acid receptor alpha activity in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.6, ALogP 6.58, HBA 2, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@@]([C@H](C)C(=O)NO)(N(C)C)C3=O)cc2)c2ccccc2n1
InChIKey: VQXXXMXDXGETFY-DWXRJYCRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki = 1299 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.55, ALogP 3.3, HBA 6, HBD 2, PSA 95, QED 0.41
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cn1
InChIKey: MQAWKKFGLSLALH-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 371.4, ALogP 3.65, HBA 4, HBD 5, PSA 124.12, QED 0.21
Compound (SMILES): CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIKey: IWXNYAIICFKCTM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 283.35, ALogP 0.63, HBA 3, HBD 2, PSA 115.61, QED 0.62
Compound (SMILES): CCOP(=O)(N[C@H](CCC(=O)NCCc1ccccc1)C(=O)NO)c1ccc(OC)cc1
InChIKey: IPBVPRHDESNKFG-FTHRPBJHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human Matrix metalloprotease-9
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 463.47, ALogP 2.15, HBA 6, HBD 4, PSA 125.99, QED 0.2
Compound (SMILES): CC(C)CC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: SREKTZDGSCHVQR-IBWPONPFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards human Prostanoid IP receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.56, ALogP 4.28, HBA 4, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): COC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: SBXPRGGYMRGODQ-IRLDBZIGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 478.51, ALogP 2.71, HBA 7, HBD 3, PSA 130.09, QED 0.35
Compound (SMILES): CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-CLYVBNDRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against recombinant human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@](N)(CC(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: LZYMCZBJTXXZLJ-QHCPKHFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 420.47, ALogP 2.45, HBA 6, HBD 3, PSA 117.78, QED 0.42
Compound (SMILES): CN(CC1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2)c1ccccc1
InChIKey: FQCPNKOAAITTSG-UHFFFAOYSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory activity against caspase-4
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.47, ALogP 2.11, HBA 5, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: HJVBXPOYFHMZAS-YYEGTTEGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 4.03, HBA 4, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: IQROZTCDGGUBKB-YJCCYYOKSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards human Prostanoid IP receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.51, ALogP 3.64, HBA 4, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): N=C(N)c1cc2c(I)cccc2s1
InChIKey: YERQOXAYAFWFEJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 302.14, ALogP 2.79, HBA 2, HBD 2, PSA 49.87, QED 0.47
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIKey: KRWGZAGTABTYNO-UHFFFAOYSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory activity against caspase-4
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.25, ALogP 2.32, HBA 4, HBD 0, PSA 80.52, QED 0.49
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: SLQMNVJNDYLJSF-VIFPVBQESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 324.36, ALogP 0.62, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-GKEZHNTDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIKey: PAYNQYXOKJDXAV-PMHJYTGQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.55, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.32
Compound (SMILES): CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: JPTDPTOWOMFBRY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 206.16, ALogP 0.75, HBA 4, HBD 0, PSA 80.52, QED 0.39
Compound (SMILES): Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: JECHDKUWRBFZLB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 395.2, ALogP 2.84, HBA 3, HBD 4, PSA 99.2, QED 0.37
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCC3)cc2C1=O
InChIKey: QKCWUYHXHMXOLG-UHFFFAOYSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory activity against caspase-4
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.31, ALogP 0.61, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2C/C=C/CCCC(=O)O)CCC1
InChIKey: HJVBXPOYFHMZAS-DXLHXWNHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Effective concentration which increases intracellular c-AMP production in mouse Prostanoid EP2 receptor
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 392.54, ALogP 4.03, HBA 4, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CC[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: JOFVFDZMGRFHQG-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 373.5, ALogP 1.93, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](N)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: DCPYFXNPRQTWHH-CTNGQTDRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki = 1964 nM (pChEMBL 5.710000038146973)
Descriptors: MW 420.47, ALogP 2.31, HBA 6, HBD 3, PSA 117.78, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)NO)N4CCCC4)C3=O)cc2)c2ccccc2n1
InChIKey: FDOUDYUDNHWREP-NOZRDPDXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 474.56, ALogP 3.44, HBA 6, HBD 2, PSA 95, QED 0.4
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4cnccn4)CC3)c2)cc1
InChIKey: WVEQYQHSBOYABA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.41, ALogP 3, HBA 5, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: OCWWFSWSVBBJST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.44, ALogP 4.21, HBA 3, HBD 0, PSA 19.37, QED 0.7
Compound (SMILES): c1cnc(N2CCN(Cc3cccc4c3Cc3ccccc3-4)CC2)nc1
InChIKey: SRKMMWQNEAUSLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.45, ALogP 3.37, HBA 4, HBD 0, PSA 32.26, QED 0.57
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIKey: CQTUBBGJACSDPZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.41, ALogP 3, HBA 5, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccccc4F)CC3)c2)cc1
InChIKey: YQZMYCFYXGYDEA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 365.43, ALogP 4.35, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): COc1cccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4cccc(OC)c4n3C)n(C)c12
InChIKey: AHAJMDDSMVHMGD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF receptor autophosphorylation in mouse fibroblasts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.77, ALogP 7.99, HBA 8, HBD 2, PSA 86.52, QED 0.16
Compound (SMILES): C[C@@H]([C@H]1CCN(c2ccc(OCc3ccccc3)cc2)C1=O)N(O)C=O
InChIKey: VJDIWGRVXNTKIX-HNAYVOBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 354.41, ALogP 2.85, HBA 4, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): Fc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1
InChIKey: HSIMYBORWJJPOY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 348.42, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccc(F)cc4)CC3)c2)cc1
InChIKey: INZGZBABHYINRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.43, ALogP 4.35, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): CCn1c(N2CCNCC2)nc2ccccc21
InChIKey: LQERTCSWJVMEIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro by displacement of [3H]raclopride from Dopamine receptor D2 on rat striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 230.31, ALogP 1.47, HBA 4, HBD 1, PSA 33.09, QED 0.85
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: YBAUCGTYXKRKDX-VRDFFRDUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 424.58, ALogP 2.71, HBA 6, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): Cc1ccccc1C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
InChIKey: XOFHGQOZQJBUFN-MNYXPOPXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 424.58, ALogP 2.71, HBA 6, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
InChIKey: IWJGMNXHWPYORN-XPLDUGHQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 390.57, ALogP 2.74, HBA 6, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccccn4)CC3)c2)cc1
InChIKey: WCHWFNCOZFCZSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.42, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): c1ccc2c(c1)nc(N1CCNCC1)n2C1CC1
InChIKey: FMLVXBNJACPTIP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro by displacement of [3H]raclopride from Dopamine receptor D2 on rat striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 242.33, ALogP 1.78, HBA 4, HBD 1, PSA 33.09, QED 0.87
Compound (SMILES): CCCn1c(N2CCNCC2)nc2ccccc21
InChIKey: XDHIOZBDJAHMKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro by displacement of [3H]raclopride from Dopamine receptor D2 on rat striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 244.34, ALogP 1.86, HBA 4, HBD 1, PSA 33.09, QED 0.89
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)N4CCOCC4)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YYHIIRGQRSUJIF-NOZRDPDXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 533.59, ALogP 2.39, HBA 7, HBD 3, PSA 133.33, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)C(C)(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: VOKDMWUXBXSQQZ-VWNXMTODSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 504.59, ALogP 3.51, HBA 6, HBD 3, PSA 120.86, QED 0.33
Compound (SMILES): CCCCOC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: RGHQIKPHUVHVFH-NOZRDPDXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 520.59, ALogP 3.88, HBA 7, HBD 3, PSA 130.09, QED 0.21
Compound (SMILES): c1cnc(N2CCN(Cc3cccc4c3-c3ccccc3C4)CC2)nc1
InChIKey: GARRNCFUWHSEJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 342.45, ALogP 3.37, HBA 4, HBD 0, PSA 32.26, QED 0.57
Compound (SMILES): Fc1ccccc1-c1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIKey: MZCVVBNYRQNALN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.42, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): Fc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIKey: GVYUEZFLXAHJAB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 348.43, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): CCCN(CCC)C1CCc2c(C)ccc(O)c2C1
InChIKey: BNMXVEWINKAJLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was evaluated for binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampal membranes using [3H]8-OH-DPAT as radioligand in the presence of 3*10e-5 M GTP gamma S
Measurement: Ki = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 261.41, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: GNPGYSPKCSSKDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro by displacement of [3H]raclopride from Dopamine receptor D2 on rat striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: KPYPLDPMBWPEBO-BTJKTKAUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.48, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CSCCCCC(=O)O
InChIKey: CWUOLAUUOCLFCW-ZVBMZXMJSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Affinity for mouse Prostanoid EP4 receptor expressed in CHO cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): Cc1cc(C[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)O)[C@H](Cl)C[C@H]2O)ccc1O
InChIKey: RVZYLDOSYAWBKP-CNMKTADYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Affinity for mouse Prostanoid EP4 receptor expressed in CHO cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 422.95, ALogP 3.97, HBA 4, HBD 4, PSA 97.99, QED 0.26
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc(O)c(O)cc32)c2cc(O)c(O)cc21
InChIKey: POFMQEVZKZVAPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of strand -transfer (ST) activity in the presence of Mn2+
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.42, ALogP 4.16, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)c4ccccc4)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OWZWNKSSYNZLEH-VPUSJEBWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 524.58, ALogP 3.78, HBA 6, HBD 3, PSA 120.86, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: VEFKMPXOOGXXSQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro by displacement of [3H]raclopride from Dopamine receptor D2 on rat striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 306.41, ALogP 2.8, HBA 4, HBD 1, PSA 33.09, QED 0.81
Compound (SMILES): COc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIKey: MNVXJRRRFDLIDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.46, ALogP 3.47, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): COc1cccc2c1nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: XJFVRGTXVRPNMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro by displacement of [3H]raclopride from Dopamine receptor D2 on rat striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): Clc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: RDAXAGXJSCEYLT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro by displacement of [3H]raclopride from Dopamine receptor D2 on rat striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 326.83, ALogP 3.15, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): Oc1ccc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1
InChIKey: HLYAGHNCWJSUKC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro by displacement of [3H]raclopride from Dopamine receptor D2 on rat striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 2.2, HBA 5, HBD 2, PSA 53.32, QED 0.78
Compound (SMILES): CCOP(=O)(N[C@H](CC(C)C)C(=O)NO)c1ccc(OC)cc1
InChIKey: KTCRMROJXXSPQJ-PDNQZYNLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human Matrix metalloprotease-9
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 344.35, ALogP 2.06, HBA 5, HBD 3, PSA 96.89, QED 0.36
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to partially antagonise [3H]-SCH- 23388 binding to the Dopamine receptor D2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C1=Cc2cc(Cl)ccc2OC1
InChIKey: FUDPGCHBEDGBSA-HMBFSZGFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: 50% effective concentration required to inhibit Human Rhinovirus 10 Protease 3C
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 418.88, ALogP 2.25, HBA 5, HBD 2, PSA 93.73, QED 0.52
Compound (SMILES): COc1cccc(C#CCO/N=C2\CN3CC[C@@H]2C3)c1
InChIKey: FXBXWJPMXQHOGD-UVTIVQHFSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Amplification of transfected NIH3T3 cells was measured in Muscarinic acetylcholine receptor M4 required to produce half maximal effect
Measurement: ED50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): c1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1
InChIKey: MLDCBJPLHBPJET-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 291.44, ALogP 4.56, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIKey: BCHIMBJKORTZTR-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 397.52, ALogP 3.38, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3=O
InChIKey: PWARHDUWOJUADN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.24, ALogP 1.46, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DDROKKYSSQPXQO-FWEHEUNISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]propionylCCK8 from rat pancreatic CCK1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 696.83, ALogP 2.01, HBA 8, HBD 7, PSA 221.81, QED 0.11
Compound (SMILES): O=C(CCc1cccc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: ZTODQCQSAAIXEK-KRWDZBQOSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 397.82, ALogP 4.17, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: MQUQNUAYKLCRME-INIZCTEOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.86, ALogP 2.69, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): Fc1ccc(C2=CC3CCC(C2)N3CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIKey: NRZHEKZOMMPQDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperidol.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.59, ALogP 7.55, HBA 2, HBD 0, PSA 8.17, QED 0.25
Compound (SMILES): CN(C)CCOC(=O)COc1ccc(Cl)cc1
InChIKey: XZTYGFHCIAKPGJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.72, ALogP 1.82, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-XMSQKQJNSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): C[C@@]1(OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)CCCNC[C@H]1NC(=O)c1ccc(O)cc1
InChIKey: USEYXZSHZLLAJS-KPURRNSFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 564.55, ALogP 2.54, HBA 10, HBD 7, PSA 202.72, QED 0.16
Compound (SMILES): Nc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: PUKKYURTEBJMKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CCCCC(C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS(=O)(=O)O
InChIKey: CXTXIOKJMBPYTQ-UWMRZMSRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B phosphatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.57, ALogP 5.55, HBA 3, HBD 1, PSA 63.6, QED 0.47
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4ccccc4)CC3)cc2s1
InChIKey: VIWOVTLDNLVWAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.46, ALogP 3.37, HBA 5, HBD 1, PSA 39.6, QED 0.79
Compound (SMILES): COc1cc(Br)cc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1OC
InChIKey: RYXXRKZWJMNUEJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat dopamine D3 receptor using [11C]GR-218,231
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.31, ALogP 5.11, HBA 5, HBD 1, PSA 54.04, QED 0.44
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: WOWYFQWPMWYJNL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 508.45, ALogP 5.54, HBA 4, HBD 1, PSA 52.65, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3nc(O)sc3c2)CC1
InChIKey: WLRGRIASWLNOKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 369.49, ALogP 3.38, HBA 6, HBD 1, PSA 48.83, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CC2
InChIKey: UNYNHWPKQAKANT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in quinea pig brain membranes
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 507.43, ALogP 4.05, HBA 6, HBD 1, PSA 69.26, QED 0.49
Compound (SMILES): c1ccc(CNCCOc2cccc3[nH]ccc23)cc1
InChIKey: ZEHDEZWEFBOGNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 266.34, ALogP 3.34, HBA 2, HBD 2, PSA 37.05, QED 0.67
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4ccccc4)CC3)ccc21
InChIKey: DGHMFEZDVIXRST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.49, ALogP 2.96, HBA 5, HBD 0, PSA 28.48, QED 0.72