lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OCCCCCCCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: PJEJEKTVCXUFFP-XDXHAIOFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 762.93, ALogP 6.21, HBA 10, HBD 5, PSA 206.35, QED 0.04
Compound (SMILES): CN1CC2(CN3CCC2CC3)OC1=O
InChIKey: PCLJPJDFFBIZIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: binding affinity in rat forebrain against alpha4-beta2 nicotinic receptor; value range is 1000.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 196.25, ALogP 0.53, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CCCCc1nc2cc(C)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: AXEWSQIQLGMTAD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.51, ALogP 6.1, HBA 3, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): C1=C(CCN2CCN(c3cccc4c3OCCO4)CC2)c2ccccc2CC1
InChIKey: LGXSXWYWLVQYEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.5, ALogP 4, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): C1=C(CCN2CCN(c3cccc4c3OCCO4)CC2)Cc2ccccc21
InChIKey: IBRYSOVHGOOYER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 362.47, ALogP 3.61, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)CC1
InChIKey: VQVVXSALLAVZRC-XVNBXDOJSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Evaluated for its ability to block the adherence of JY-8 cells to immobilized ICAM-1.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 480.37, ALogP 4.76, HBA 5, HBD 0, PSA 83.76, QED 0.35
Compound (SMILES): c1ccc2c(c1)CCCCC2CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: GMDUZTVEAQHOPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 392.54, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): CNC(=S)N(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NTUVEMUMVHHACY-SSRZRBEUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 539.66, ALogP 4.57, HBA 6, HBD 2, PSA 72.69, QED 0.32
Compound (SMILES): CC(=O)N(C)NC(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: JIQGCSABFPLGNQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 4.02, HBA 6, HBD 1, PSA 97.6, QED 0.38
Compound (SMILES): O=C1CCC(=O)N1C(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: JANZXFNVGRNHEL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.48, ALogP 4.19, HBA 6, HBD 0, PSA 102.64, QED 0.28
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3cccc(C(F)(F)F)c3)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: HSRYXNOZZMLYGS-KRXYOAFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 788.79, ALogP 4.28, HBA 9, HBD 4, PSA 132.19, QED 0.15
Compound (SMILES): CC(=O)NNC(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: XTVWXAJXXHEWEV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 3.68, HBA 6, HBD 2, PSA 106.39, QED 0.38
Compound (SMILES): COC(=O)NNC(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: KPZWQRFCBKBLDT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 436.47, ALogP 3.9, HBA 7, HBD 2, PSA 115.62, QED 0.37
Compound (SMILES): COC(=O)N(C)NC(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: TYDAPQSVVCOTNN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 450.5, ALogP 4.24, HBA 7, HBD 1, PSA 106.83, QED 0.36
Compound (SMILES): NC(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: JSSHYLDCNVIQTK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 4, HBA 5, HBD 1, PSA 91.28, QED 0.48
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)c2ccccc2Cl)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: MZNUNTIEUOYNNT-PZFYLCKJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 605.09, ALogP 6.56, HBA 6, HBD 1, PSA 77.73, QED 0.25
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)c2cnccn2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HPBJQOWLAKYNDM-HWQLMJRHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 572.63, ALogP 4.7, HBA 8, HBD 1, PSA 103.51, QED 0.33
Compound (SMILES): N#Cc1ccccc1-n1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3cccnc3)C(=O)N[C@H]3c4ccccc4OC[C@H]3O)[C@H](C(=O)NCC(F)(F)F)C2)c1
InChIKey: IBGSYHZPJOAHDT-QHQMVRJISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 745.8, ALogP 3.13, HBA 10, HBD 4, PSA 155.98, QED 0.16
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(-c3ccco3)c2C1
InChIKey: LXMGQKBZRKCRIR-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 297.44, ALogP 4.93, HBA 2, HBD 0, PSA 16.38, QED 0.75
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
InChIKey: QNRUTBJYFDXJDA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 264.33, ALogP 1.11, HBA 6, HBD 0, PSA 61.82, QED 0.81
Compound (SMILES): CCCn1c(=O)n(CC)c(=O)c2c1ncn2C
InChIKey: ICKASWYQERJTJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 236.27, ALogP 0.33, HBA 6, HBD 0, PSA 61.82, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(N)=O
InChIKey: LZQNOYOFRMAEJW-SYMNRJDYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1494.77
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HPBCORBMQSVMQA-VJCCQZEDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1528.83
Compound (SMILES): O=C(O)C[C@@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: NGYIKLFRMYALTL-DEOSSOPVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Ability to displace [3H]arginine vasopressin in cloned human V2 receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 522.63, ALogP 6.59, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CCCCCCCCCCc1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: KEDHPNGRCYLTIG-IDNZQHFXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 782.88, ALogP 5.01, HBA 11, HBD 5, PSA 223.42, QED 0.06
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: WIIDKYKERXWVJN-AHXGGLODSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 776.92, ALogP 5.74, HBA 11, HBD 5, PSA 223.42, QED 0.04
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CC[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: QGBYFOLYEPZFML-MTSHKKHQSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 692.76, ALogP 3.11, HBA 11, HBD 5, PSA 223.42, QED 0.11
Compound (SMILES): CCCCc1nc2c(N)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ZJCZHZPIGNTHHG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.49, ALogP 5.37, HBA 4, HBD 2, PSA 81.14, QED 0.41
Compound (SMILES): O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCc2ccccc2)CN1
InChIKey: PASOIULNYLRHND-POLDFPFKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 579.7, ALogP 2.95, HBA 4, HBD 5, PSA 132.19, QED 0.23
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: LKDKLQFYRMRYMV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 578.64, ALogP 5.64, HBA 8, HBD 0, PSA 88.97, QED 0.2
Compound (SMILES): C1=C(CCN2CCN(c3cccc4c3OCCO4)CC2)c2ccccc2C1
InChIKey: HUWKCPFVNWFSLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 362.47, ALogP 3.61, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): CCCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: AXDZQZQUNHYUGL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 250.3, ALogP 1.1, HBA 5, HBD 1, PSA 72.68, QED 0.86
Compound (SMILES): COC(=O)N(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OQSTWXKHTZWKLD-SSRZRBEUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 524.58, ALogP 4.83, HBA 7, HBD 1, PSA 86.96, QED 0.36
Compound (SMILES): CCCCC(O)CN(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: DRCBMJUPXHWGMN-ZAYHXLHSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 566.7, ALogP 5.62, HBA 7, HBD 2, PSA 80.89, QED 0.27
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)c2cccc([N+](=O)[O-])c2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: TUBBFDZWFNUZLH-PZFYLCKJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 615.65, ALogP 5.82, HBA 8, HBD 1, PSA 120.87, QED 0.2
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1ncn2CC
InChIKey: BYOGTVLYVWFFPC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 222.25, ALogP 0.32, HBA 5, HBD 1, PSA 72.68, QED 0.81
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: SQCUQSFCCBSBQM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 611.65, ALogP 5.22, HBA 9, HBD 0, PSA 101.86, QED 0.19
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(-c3cccs3)c2C1
InChIKey: GCKSLAITDJGWSU-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 313.51, ALogP 5.39, HBA 2, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(-c3cccs3)c2C1
InChIKey: GCKSLAITDJGWSU-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 313.51, ALogP 5.39, HBA 2, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(-c3ccco3)c2C1
InChIKey: LXMGQKBZRKCRIR-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 297.44, ALogP 4.93, HBA 2, HBD 0, PSA 16.38, QED 0.75
Compound (SMILES): Cc1ccc(SCCNCCCOc2ccccc2)cc1
InChIKey: FGWDTOKLDRSCNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 301.45, ALogP 4.15, HBA 3, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1Cl)NCCCCCCO
InChIKey: HOIGJABORJXFAP-FMIVXFBMSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Evaluated for its ability to block the adherence of JY-8 cells to immobilized ICAM-1.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 424.39, ALogP 5.83, HBA 3, HBD 2, PSA 49.33, QED 0.37
Compound (SMILES): CCCCc1nc2ccc(N)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: DJQPXPQWGMZSJC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 399.49, ALogP 5.37, HBA 4, HBD 2, PSA 81.14, QED 0.41
Compound (SMILES): CCCCc1nc2ccc(N3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: AARLGRJNBAYPPW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.61, ALogP 6.78, HBA 4, HBD 1, PSA 58.36, QED 0.31
Compound (SMILES): CCCCCNc1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIKey: XYNNWCDDBWKRIQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.63, ALogP 7.39, HBA 4, HBD 2, PSA 67.15, QED 0.21
Compound (SMILES): c1ccc2c(c1)CCCC2CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: ZAXUTUNLFKXRSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 378.52, ALogP 4.09, HBA 4, HBD 0, PSA 24.94, QED 0.8
Compound (SMILES): Cc1cc(-c2c(F)cc3c4nn(-c5ccccc5)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: APNKHUNKJVGJLA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of calf thymus DNA/ethidium bromide complex formation.
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 442.47, ALogP 5.58, HBA 5, HBD 0, PSA 52.71, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1)NCCCN1CCCC1=O
InChIKey: JMKWZXFWHSLFSK-WEVVVXLNSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Evaluated for its ability to block the adherence of JY-8 cells to immobilized ICAM-1.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 494.4, ALogP 5.19, HBA 5, HBD 1, PSA 92.55, QED 0.22
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: CVOBQYJEMLBSKG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 593.66, ALogP 5.08, HBA 9, HBD 0, PSA 101.86, QED 0.2
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2Cl)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: XUIQYWOAESGYMK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 610.11, ALogP 5.6, HBA 9, HBD 0, PSA 101.86, QED 0.18
Compound (SMILES): Clc1ccc(SCCNCCCOc2ccccc2)cc1
InChIKey: SDAOADFGOQZYMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 321.87, ALogP 4.49, HBA 3, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): Cc1ccc(OCCNCCCSc2ccccc2)cc1
InChIKey: AZGSWFQAJQTIDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 301.45, ALogP 4.15, HBA 3, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc(CCC(COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCCC2=O)cc1
InChIKey: DXMQNPLFFURGAV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 529.59, ALogP 4.88, HBA 6, HBD 0, PSA 110.06, QED 0.21
Compound (SMILES): O/N=C/c1ccc(-c2ccccc2)c(-c2ccccc2)c1O
InChIKey: RBSPTCQSWKXPGH-DEDYPNTBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Relative binding affinity for human estrogen receptor alpha compared to [3H]estradiol
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 289.33, ALogP 4.53, HBA 3, HBD 2, PSA 52.82, QED 0.42
Compound (SMILES): Fc1ccccc1C1=CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: FNJKJLLZOPKWHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.47, ALogP 5.42, HBA 1, HBD 1, PSA 19.03, QED 0.59
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2cnncc21
InChIKey: UUBDFUMHESGMLX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 229.02, ALogP 1.54, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2cnccc21
InChIKey: CGKGCWPTZATNNR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 228.03, ALogP 2.15, HBA 3, HBD 0, PSA 47.03, QED 0.68
Compound (SMILES): O=C1/C(=N\C(Cc2c[nH]c3ccccc23)C(=O)O)C(Cl)=C(O)c2cccnc21
InChIKey: LKQGPHHDCXKQMW-ULJHMMPZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.8, ALogP 3.36, HBA 5, HBD 3, PSA 115.64, QED 0.63
Compound (SMILES): CCOC(=O)c1cn(Cc2cc(F)ccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: PCMRBIWLTCACTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 611.65, ALogP 5.22, HBA 9, HBD 0, PSA 101.86, QED 0.19
Compound (SMILES): O=C1C(Cl)=C(NCCc2c[nH]c3ccccc23)C(=O)c2ncccc21
InChIKey: CHHRKUIAZMOQCW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 351.79, ALogP 3.22, HBA 4, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): c1ccc2c(c1)CC(CCCN1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: MNFCOAQMDZUSKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 378.52, ALogP 3.78, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): c1ccc2c(c1)CC(CCN1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: VHGOIRVUYYTQMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 364.49, ALogP 3.38, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): c1ccc2c(c1)CC(CN1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: CBDKXYNKQOGHRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 350.46, ALogP 2.99, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(C)=O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: GRENHRYHWHSBLM-VZYCLNPTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 508.58, ALogP 4.61, HBA 6, HBD 1, PSA 77.73, QED 0.38
Compound (SMILES): c1ccc2c(c1)CC2CCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: ZDUZQLINQVIXPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 378.52, ALogP 4.09, HBA 4, HBD 0, PSA 24.94, QED 0.71
Compound (SMILES): c1ccc2c(c1)CCC2CCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: IIVTVAYAEPTDFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 378.52, ALogP 4.09, HBA 4, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)cc1
InChIKey: SZNXYCJRPBZFFD-OIFRRMEBSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 703.89, ALogP 2.63, HBA 8, HBD 5, PSA 198.73, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C(C)(C)SC2(C)C)CC1
InChIKey: NCRXJBDPIYXLQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatal homogenate using [3H]- spiperone as radioligand
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 405.61, ALogP 3.69, HBA 5, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): Clc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: WWBXRAAWXACMHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.92, ALogP 5.93, HBA 1, HBD 1, PSA 19.03, QED 0.54
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2C#N)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: UPSDFJYPLKEVPC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 600.68, ALogP 4.81, HBA 10, HBD 0, PSA 125.65, QED 0.2
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)C2(CCCCc3ccccc3)OC(C(=O)O)C(O)(C(=O)O)C1(C(=O)O)O2
InChIKey: PRGJHIMMIHZQBQ-KRXSOTKASA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 580.63, ALogP 2.37, HBA 9, HBD 5, PSA 197.12, QED 0.15
Compound (SMILES): CC(/C=C/CCC(=O)O[C@@H]1[C@@H](O)C2(CCCCC(C)Cc3ccccc3)OC(C(=O)O)C(O)(C(=O)O)C1(C(=O)O)O2)CCCc1ccccc1
InChIKey: ZOTNYZYRJOAANS-OIAIRNFISA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 696.79, ALogP 4.54, HBA 9, HBD 5, PSA 197.12, QED 0.08
Compound (SMILES): CC(=O)OC(CCCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CC/C=C/C(C)CCCc1ccccc1)[C@H]2O)C(C)Cc1ccccc1
InChIKey: KQMNJFMTGHRJHM-RZQDBNOPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 754.83, ALogP 4.08, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): O/N=C/c1ccc(-c2ccccc2)c(-c2ccccc2)c1
InChIKey: XSIHFOOFJWBVHK-XSFVSMFZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Relative binding affinity for human estrogen receptor alpha compared to [3H]estradiol
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 273.34, ALogP 4.83, HBA 2, HBD 1, PSA 32.59, QED 0.41
Compound (SMILES): CNc1c(/C=N/O)ccc(-c2ccccc2)c1-c1ccccc1
InChIKey: QZSRDRNUAKSSNZ-HYARGMPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Relative binding affinity for human estrogen receptor alpha compared to [3H]estradiol
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 302.38, ALogP 4.87, HBA 3, HBD 2, PSA 44.62, QED 0.41
Compound (SMILES): C1=C(c2ccccc2)CCN(CCCCCCc2c[nH]c3ccccc23)C1
InChIKey: IAKOYHDOZKAROP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.53, ALogP 6.06, HBA 1, HBD 1, PSA 19.03, QED 0.48
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccccc2)cc1C
InChIKey: KXVOVPCKFATOKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 299.41, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C(O)c1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: UQFPRGQGNOACGM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 315.37, ALogP 2.82, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): O=C(Cc1ccc(C2CCCCC2)cc1)N1CCCCC1CN1CCCC1
InChIKey: QRIZARXGKJRHBY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 368.57, ALogP 4.75, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C1NC2(CO1)CN1CCC2CC1
InChIKey: LISSUXFVFOSFNM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity in rat hippocampi against Nicotinic acetylcholine receptor alpha7
Measurement: Ki > 4300 nM (pChEMBL 5.367000102996826)
Descriptors: MW 182.22, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CN1C(=O)NCC12CN1CCC2CC1
InChIKey: OYGCWHVWXUQANG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity in rat hippocampi against Nicotinic acetylcholine receptor alpha7
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 195.27, ALogP 0.11, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)C(C)C)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: QFKDTIQOWPCHHC-JVDZYOIDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 608.59, ALogP 0.91, HBA 11, HBD 5, PSA 223.42, QED 0.16
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: LUZUJBRCLNAISU-HVQIROLHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 622.62, ALogP 1.3, HBA 11, HBD 5, PSA 223.42, QED 0.15
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N1CCCCC1CN1CCCC1
InChIKey: FQMJNNUMEYMJCW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 365.32, ALogP 3.47, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): c1ccc2c(c1)CC2CCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: LLKWFNZPBXIJAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 364.49, ALogP 3.7, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccc(Cl)cc2n1
InChIKey: IUYNTOUXPMAIEK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.92, ALogP 5.88, HBA 5, HBD 1, PSA 76.58, QED 0.36
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccccc3F)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: JHOFCODADOCEIF-NGKSUJSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 738.78, ALogP 3.4, HBA 9, HBD 4, PSA 132.19, QED 0.15
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccccc3Cl)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: PGBOPLATAWOMRE-NGKSUJSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 755.24, ALogP 3.91, HBA 9, HBD 4, PSA 132.19, QED 0.16
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(OCCF)ccc2n1
InChIKey: MKPLRVPHRDVIRY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.52, ALogP 5.57, HBA 6, HBD 1, PSA 85.81, QED 0.3
Compound (SMILES): Fc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: CHPQXURJLAVZHE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.47, ALogP 5.42, HBA 1, HBD 1, PSA 19.03, QED 0.59
Compound (SMILES): c1ccc2c(c1)CC(N1CCN(c3cccc4c3OCCCO4)CC1)C2
InChIKey: KYHNIRCDHUTJHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 350.46, ALogP 3.14, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: FVGVYAMTXQUAFY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor in HEK cells by fluorescence based calcium influx assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 333.86, ALogP 4.29, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)[C@H](O)NC4=O
InChIKey: YSVVBGPTTSJYPA-XEDQVFLKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O
InChIKey: PBCZSGKMGDDXIJ-YODCGEJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)CN)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: SMZYTCQRZVNFFJ-PVAPRNRXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 523.59, ALogP 3.55, HBA 7, HBD 2, PSA 103.75, QED 0.38
Compound (SMILES): Cc1ccccc1-n1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3cccnc3)C(=O)N[C@H]3c4ccccc4OC[C@H]3O)[C@H](C(=O)NCC(F)(F)F)C2)c1
InChIKey: CEXRANZMBATAHS-QHQMVRJISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 734.82, ALogP 3.57, HBA 9, HBD 4, PSA 132.19, QED 0.16
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(OC(C)C)ccc2n1
InChIKey: WKPMEBRCZJUODK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 465.56, ALogP 6.01, HBA 6, HBD 1, PSA 85.81, QED 0.3
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(OC)ccc2n1
InChIKey: VRBGNMLKAUIIEZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 437.5, ALogP 5.23, HBA 6, HBD 1, PSA 85.81, QED 0.38
Compound (SMILES): CCOC(=O)c1cn(CC2CC2)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: GCDCEDCLHWYOML-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.64, ALogP 4.3, HBA 9, HBD 0, PSA 101.86, QED 0.26
Compound (SMILES): Clc1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: ZHDNXHKBRYCOSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 305.8, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C1CSCN1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: KMJQEKNRQDMGCF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 337.46, ALogP 2.26, HBA 4, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): O=C1CSCN1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: BVQFKTWXDRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 353.92, ALogP 2.78, HBA 4, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): NC(C(=O)O)c1ccc(Cl)cc1
InChIKey: QGJGBYXRJVIYGA-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 185.61, ALogP 1.42, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1COC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C
InChIKey: ZOZQKLIRZXANDO-JFWGVUMMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAGO from Opioid receptor mu 1 of adult male mouse brain.
Measurement: Ki = 1915 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1004.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C)C(N)=O)C(C)C
InChIKey: LISMJSZLMCGABX-WTMJUUSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAGO from Opioid receptor mu 1 of adult male mouse brain.
Measurement: Ki = 1898 nM (pChEMBL 5.71999979019165)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCc1nc2ccc(-c3nc4ccccc4o3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GZXAWHVPDYMEJL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 511.59, ALogP 6.69, HBA 7, HBD 1, PSA 98.31, QED 0.26
Compound (SMILES): COC1OC(=O)[C@H](O)C12[C@H](C(C)(C)C)[C@@H](O)C1OC(=O)C3[C@@H]4[C@@H](OC(=O)[C@H]4C)[C@H](O)[C@@]312
InChIKey: RZTCGAGHVJBENA-TURQEJHBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62035
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (PAF)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.45, ALogP -1.02, HBA 10, HBD 3, PSA 148.82, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: VWAPFQCSFJNUJM-YTCPBCGMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 734.86, ALogP 2.44, HBA 10, HBD 6, PSA 239.37, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: CPSHNAKHKBMLFV-YTCPBCGMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 815.76, ALogP 3.14, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(OCc2nc3ccccc3s2)c1
InChIKey: BOEBSCAESJMPFC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit the rat Lipoxygenase in vitro was determined
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.43, ALogP 3.77, HBA 6, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)ccc(C(C)=O)c2C1
InChIKey: KEBFMKIINLQFBA-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 291.41, ALogP 4.01, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)cccc2C1
InChIKey: WFENTJXFRAVXHY-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 249.37, ALogP 3.81, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=C[n+]1cccn1-c1cc2c(cc1Cl)NC(C(=O)O)n1nc(C(=O)O)cc1-2
InChIKey: BDOJVWYJWABRTK-UHFFFAOYSA-O
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 388.75, ALogP 1.03, HBA 7, HBD 3, PSA 130.33, QED 0.45