lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(CCO)c3ccc(Cl)cc23)CC1
InChIKey: GGQKWWASEAXXOF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 552.5, ALogP 5.9, HBA 5, HBD 1, PSA 57.94, QED 0.3
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: SMQOHGNDLLULJT-JHPLCIQZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 859.03, ALogP 2.86, HBA 10, HBD 7, PSA 230.36, QED 0.07
Compound (SMILES): COC(=O)Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(c3ccccc3OC)CC2)c2cc(Cl)ccc21
InChIKey: GNOYESNOUWJQOE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 580.51, ALogP 6.08, HBA 6, HBD 0, PSA 64.01, QED 0.24
Compound (SMILES): CN(C)CCNC(=O)C1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: CCJCVFDNMOHXKD-FYWRMAATSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 319.41, ALogP 2.7, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CN(C)CCOC(=O)C1=C/C(=C\c2ccncc2)c2ccccc21
InChIKey: JOXSTTNEVMTGKF-DTQAZKPQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 320.39, ALogP 3.12, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
InChIKey: TYZROVQLWOKYKF-ZDUSSCGKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 337.35, ALogP 1.12, HBA 5, HBD 1, PSA 71.11, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](COC(C)(C)C)C(=O)NO)cc1
InChIKey: ZZICFCJRIRCEJP-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 480.54, ALogP 2.3, HBA 8, HBD 2, PSA 123.63, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccc(I)c2)[C@H](C)C(=O)O)cc1
InChIKey: SMCBDGKQTPLVPB-GFCCVEGCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 475.3, ALogP 2.96, HBA 4, HBD 1, PSA 83.91, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccccc3)[nH]c3ccc(F)cc23)CC1
InChIKey: DQVKBCGJAWOSEV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 457.55, ALogP 5.26, HBA 3, HBD 1, PSA 48.57, QED 0.43
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4cc5c(c(OCCN(C)C)c4)OCC5)cc3)c(C)c2)no1
InChIKey: UPTIAAUBTFAGBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 498.58, ALogP 5.15, HBA 7, HBD 1, PSA 89.72, QED 0.36
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)N(CCN(C)C)CCO5)cc3)c(C)c2)no1
InChIKey: CLSGNFLCVLTDRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O
InChIKey: MGMRIOLWEROPJY-FPACPZPDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Antagonistic activity against cholecystokinin type A receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 535.6, ALogP 3.14, HBA 7, HBD 3, PSA 116.56, QED 0.37
Compound (SMILES): COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(CC(C)C)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: OGNOFGYQGNFIMU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 589.71, ALogP 6.51, HBA 7, HBD 0, PSA 56.47, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1[nH]c2ccc(OCCCCCN)cc2c1CCCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F
InChIKey: BZLLPRXAHOVPHB-AWAWMKESSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Equilibrium dissociation constant at cloned rat Neurotensin receptor (NT) receptor
Measurement: Kd ~ 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 750.98, ALogP 4.93, HBA 8, HBD 8, PSA 221.89, QED 0.05
Compound (SMILES): COc1cccc(-c2[nH]c3ccc(C)cc3c2CCC(=O)N2CCN(c3ccccc3OC)CC2)c1
InChIKey: ORCDUGKGMAIHNW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 483.61, ALogP 5.44, HBA 4, HBD 1, PSA 57.8, QED 0.38
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCCC1)C2.[I-]
InChIKey: PJUALTWRJIYAHC-LPOVJKNVSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards rat Muscarinic acetylcholine receptor M1 was determined
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 358.5, ALogP 3.24, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2F)[C@H](C)C(=O)O)cc1
InChIKey: GCXPWTLINLEUET-LLVKDONJSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 446.29, ALogP 3.26, HBA 4, HBD 1, PSA 83.91, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2ccco2)C(=O)O)cc1
InChIKey: KAMDDVAONXTOQG-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 459.48, ALogP 2.9, HBA 7, HBD 1, PSA 115.51, QED 0.52
Compound (SMILES): CCN(CC)C(=N)NCCC[C@H](C(=O)O)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1
InChIKey: BMQUKGROQNIQML-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 534.64, ALogP 2.71, HBA 7, HBD 3, PSA 141.49, QED 0.2
Compound (SMILES): COc1ccc(CSC[C@H](C(=O)O)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: IUZPGGUITRJAJR-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 545.64, ALogP 4.01, HBA 8, HBD 1, PSA 111.6, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccc(Br)c2)[C@H](Cc2cccs2)C(=O)O)cc1
InChIKey: VUBFPYMRLZDVPK-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 510.43, ALogP 4.41, HBA 5, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)CC1
InChIKey: MTESWQRTXYKYRE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474, ALogP 5.78, HBA 3, HBD 1, PSA 48.57, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cc(F)cc(F)c2)[C@H](C)C(=O)NO)cc1
InChIKey: DFVGGHDBRMIDKT-LLVKDONJSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.4, ALogP 2.06, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): C=CCOc1ccc2ccc(CN([C@H](C)C(=O)NO)S(=O)(=O)c3ccc(OC)cc3)cc2c1
InChIKey: HFSQWNYPWKHICG-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.55, ALogP 3.5, HBA 6, HBD 2, PSA 105.17, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccc(C)c2[N+](=O)[O-])[C@H](C)C(=O)NO)cc1
InChIKey: HLUFTPCUQODHDQ-CYBMUJFWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.45, ALogP 2, HBA 7, HBD 2, PSA 139.08, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1[nH]c2c(OCCCCCN=C(N)N)cccc2c1CCCCCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F
InChIKey: UBEOEKAXELGWOF-UXMXCWPGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Equilibrium dissociation constant at cloned rat Neurotensin receptor (NT) receptor expressed in CHO-K1 cells; 0.3-0.7 uM
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 835.06, ALogP 3.56, HBA 8, HBD 10, PSA 298.65, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1[nH]c2c(OCCCCCN)cccc2c1CCCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QKYAWBPBOWGJLQ-UXMXCWPGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Equilibrium dissociation constant at cloned rat Neurotensin receptor (NT) receptor expressed in CHO-K1 cells; 0.3-0.7 uM
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 750.98, ALogP 4.93, HBA 8, HBD 8, PSA 221.89, QED 0.05
Compound (SMILES): NC1(C(=O)O)CC1CP(=O)(O)O
InChIKey: RACNCOSUCJNQDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Effective concentration against Metabotropic glutamate receptor 4
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 195.11, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): C[N+]1(C)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCCC2)CC1.[I-]
InChIKey: LVBIAEARUYKZRD-BOXHHOBZSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards rat Muscarinic acetylcholine receptor M1 was determined
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 346.49, ALogP 3.24, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CCNc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIKey: RUQBAFIWHCWACH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 298.31, ALogP 1.28, HBA 9, HBD 2, PSA 112.09, QED 0.59
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(CN4CCOCC4)o3)nn12
InChIKey: GYPRVBBSXWSJFC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP 2.39, HBA 10, HBD 1, PSA 112.53, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccccc3)[nH]c3ccc(C)cc23)CC1
InChIKey: RRQHBXFZUXIDJS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 453.59, ALogP 5.43, HBA 3, HBD 1, PSA 48.57, QED 0.42
Compound (SMILES): C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: HOOSGZJRQIVJSZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.45, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3nn(C)c(SC)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: BUPXLNFYXPSBGC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.5, ALogP 3.18, HBA 10, HBD 1, PSA 112.37, QED 0.39
Compound (SMILES): Cn1c(-c2ccccn2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ccc21
InChIKey: RSCUIJPMECVKOO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 488.03, ALogP 5.42, HBA 4, HBD 1, PSA 58.36, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NO)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: NOTUERNGVKFNTG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 653.71, ALogP 6.35, HBA 8, HBD 3, PSA 108.6, QED 0.12
Compound (SMILES): O=C(OC1CN2CCC1CC2)C1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: VDRDKKLNMTZAMF-GHRIWEEISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 358.44, ALogP 3.66, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): O=C(OC1CN2CCC1CC2)C1=C/C(=C\c2ccncc2)c2ccccc21
InChIKey: USQJGTQEUASCDF-QGOAFFKASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.44, ALogP 3.66, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
InChIKey: DMJNNHOOLUXYBV-PQTSNVLCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.47, ALogP -0.31, HBA 6, HBD 3, PSA 110.18, QED 0.56
Compound (SMILES): CCNc1c2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)nn1C
InChIKey: HVOOLKXFKGSNFT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.46, ALogP 3.36, HBA 10, HBD 3, PSA 136.43, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(C)(C)C)cc3)[nH]c3ccc(C)cc23)CC1
InChIKey: UZMHAYYMGKNSCN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 509.69, ALogP 6.73, HBA 3, HBD 1, PSA 48.57, QED 0.31
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(OCC(=O)O)cc3)nn12
InChIKey: GWKPSJVVEIUIBY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.44, ALogP 2.43, HBA 9, HBD 2, PSA 133.45, QED 0.4
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccccc3)nn12
InChIKey: VVMOQQWICVMRIP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 355.41, ALogP 2.97, HBA 7, HBD 1, PSA 86.92, QED 0.54
Compound (SMILES): O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
InChIKey: PHLBKPHSAVXXEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 4485 nM (pChEMBL 5.349999904632568)
Descriptors: MW 371.87, ALogP 2.36, HBA 6, HBD 0, PSA 45.78, QED 0.69
Compound (SMILES): COc1ccc(Nc2c3c(nc(N)n4nc(-c5ccco5)nc34)nn2C)cc1
InChIKey: YSARQOUDKLYUTQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 376.38, ALogP 2.61, HBA 10, HBD 2, PSA 121.32, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)c(N4CCN(C)CC4)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: HVXDWPXMPDWBAE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 502.54, ALogP 2.68, HBA 11, HBD 2, PSA 130.88, QED 0.37
Compound (SMILES): CSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1CCCc1ccccc1
InChIKey: UKNAWBIMMPPIBW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 405.49, ALogP 3.67, HBA 9, HBD 1, PSA 100.06, QED 0.43
Compound (SMILES): CN(C)CCOc1ccccc1-c1ccccc1
InChIKey: HEGXUUYKFGNKJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 241.33, ALogP 3.29, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
InChIKey: NNYBQONXHNTVIJ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 287.36, ALogP 3.38, HBA 2, HBD 2, PSA 62.32, QED 0.91
Compound (SMILES): CCCCCCCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC2
InChIKey: RPMGDSWCTGGBNZ-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 407, ALogP 5.22, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIKey: BKZJUXQQYKNDDO-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 337.85, ALogP 2.38, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): C=CC(=O)N(c1ccc2c(c1)N(C(C)=O)CC2)C1CCN(Cc2ccccc2)CC1
InChIKey: JZOKWBGRHPGLEP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 403.53, ALogP 3.78, HBA 3, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Compound was evaluated for binding affinity towards cloned human histamine H1 receptors stably expressed in CHO-K1 cells using [3H]mepyramine
Measurement: Ki = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CCCCC/C=C/C/C=C\C=C\C=C\[C@@H](Sc1ccc2c(=O)cc(C(=O)O)oc2c1)[C@H](O)CCCC(=O)O
InChIKey: HSUDRNXLIMNVIJ-FLHALIOTSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was evaluated for its ability to displace [3H]LTD4 from Cysteinyl leukotriene D4 receptor in guinea pig lung membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 540.68, ALogP 6.76, HBA 6, HBD 3, PSA 125.04, QED 0.09
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1
InChIKey: NBQKINXMPLXUET-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity towards Cysteinyl leukotriene D4 receptor (cysLT1) was measured by the displacement of [3H]LTD4 radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.51, ALogP 4.63, HBA 7, HBD 2, PSA 123, QED 0.29
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(O)cc3)nn12
InChIKey: NVZPXCAHWZJVHG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 371.4, ALogP 2.67, HBA 8, HBD 2, PSA 107.15, QED 0.5
Compound (SMILES): CCOc1ccccc1-c1nc2c3cnn(CCc4ccccc4)c3nc(N)n2n1
InChIKey: XYZIYVQZMNJYBH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.46, ALogP 3.36, HBA 8, HBD 1, PSA 96.15, QED 0.47
Compound (SMILES): NC(=O)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: DQMALWRRERBILB-UHFFFAOYSA-N
Target: Putative nitroreductase (SINGLE PROTEIN), Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)
UniProt: Q4A0P1
Assay: Binding affinity to Staphylococcus saprophyticus nitroreductase NtrB
Measurement: Ki = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 351.15, ALogP 1.89, HBA 6, HBD 1, PSA 132.61, QED 0.43
Compound (SMILES): CCC(C1=C(O)OC(CC)(c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)CC1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1
InChIKey: BEWMLKAHXSTRMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for in vitro inhibition of human immunodeficiency virus type 1 (HIV-1) Protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 698.78, ALogP 5.38, HBA 11, HBD 3, PSA 212.23, QED 0.18
Compound (SMILES): CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
InChIKey: VRBKIVRKKCLPHA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 470.02, ALogP 3.55, HBA 7, HBD 0, PSA 55.53, QED 0.45
Compound (SMILES): CCOC(=O)COc1ccc(-c2nc3c4cnn(CCc5ccccc5)c4nc(N)n3n2)cc1
InChIKey: QXUUJXYXTIKCSF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.49, ALogP 2.91, HBA 10, HBD 1, PSA 122.45, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)c(SC)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: GJFVCSIWUJNFMJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.48, ALogP 3.65, HBA 10, HBD 2, PSA 124.4, QED 0.39
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccn3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: PSCKKNDEBHYXLM-ACCUITESSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 480.61, ALogP 4.7, HBA 4, HBD 0, PSA 56.75, QED 0.48
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccsc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: XFUQSWMVELPEBU-JXMROGBWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 485.65, ALogP 5.37, HBA 4, HBD 0, PSA 43.86, QED 0.44
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3C(F)(F)F)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: YGFGZUNKXKNZIL-WYMLVPIESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 547.62, ALogP 6.33, HBA 3, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): O=C(O)CCS[C@@H](CC(=O)O)c1ccccc1CCCCCCCCc1ccccc1
InChIKey: QTZPRMCKSZATQD-DEOSSOPVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was evaluated for its ability to displace [3H]LTD4 from Cysteinyl leukotriene D4 receptor in guinea pig lung membranes
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.62, ALogP 6.54, HBA 3, HBD 2, PSA 74.6, QED 0.29
Compound (SMILES): COc1ccccc1-c1[nH]c2ccc(C)cc2c1CCC(=O)N1CCN(c2ccccc2OC)CC1
InChIKey: CMVXFHWNHDMDCR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 483.61, ALogP 5.44, HBA 4, HBD 1, PSA 57.8, QED 0.38
Compound (SMILES): CCCCCCCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C
InChIKey: YZVZOJQCZLMJMC-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 450.02, ALogP 4.64, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): CN(C)CCNC(=O)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: HHAOUXZZQFSSJV-FOWTUZBSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.41, ALogP 2.7, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: URCPIVZAKGXXGX-LFENUTDDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1712.9
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(S)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: VHZCCIRHQVLGCE-TVASZCQJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1642.95
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: LWNGMKLDKMJZNX-KFWUOWAJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1769.95
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC1=CNCN1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: ODBFYWHWXWJPCA-VXQKWGFBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1586.78
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C(F)(F)F)c3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: XGQHYAKRJXFSKW-JLHYYAGUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 547.62, ALogP 6.33, HBA 3, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: XUDCIPKRXUWXDU-NTEUORMPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 547.62, ALogP 6.33, HBA 3, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/C=C/c3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: JPRXROIKMOJKFY-NVXXTVOZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 505.66, ALogP 5.86, HBA 3, HBD 0, PSA 43.86, QED 0.3
Compound (SMILES): COc1ccc(-c2[nH]c3ccc(C)cc3c2CCC(=O)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: UCNRXWCDRMHTEI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 483.61, ALogP 5.44, HBA 4, HBD 1, PSA 57.8, QED 0.38
Compound (SMILES): COc1ccccc1-c1cccc2c1CNCC2
InChIKey: RVFFYFPIZYIKEY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to PCP receptor
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 239.32, ALogP 3.01, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): COc1ccc(C2NCCc3ccccc32)cc1
InChIKey: FSFZUYODRIULLG-UHFFFAOYSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Inhibition of GID4 (124 to 289) (unknown origin) expressed in Escherichia coli BL21(DE3) using PGLWKS-FITC peptide by competitive-fluorescence polarization binding assay
Measurement: IC50 = 89800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 239.32, ALogP 2.93, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CNCCN(Cc1ccc(OC)cc1)c1ccccn1
InChIKey: LWKSMQXIHQRJJJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand
Measurement: Kd = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 271.36, ALogP 2.32, HBA 4, HBD 1, PSA 37.39, QED 0.84
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)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-PKNMDTBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]- DAGO from opioid receptor mu in rat brain membrane
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(F)c3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: YARKZZXTGJXJEP-JLHYYAGUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 497.61, ALogP 5.45, HBA 3, HBD 0, PSA 43.86, QED 0.43
Compound (SMILES): CN(C)CCN(C)C(=O)C1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: QDIDITZTHXPBSB-JQIJEIRASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 333.44, ALogP 3.04, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): C=CCN(CCCN(C(=O)/C=C/c1ccccc1)c1ccc2c(c1)N(C(C)=O)CC2)Cc1ccccc1
InChIKey: DVWVVCSNWFLQJF-OBGWFSINSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 493.65, ALogP 5.72, HBA 3, HBD 0, PSA 43.86, QED 0.25
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cc(Cl)cc(Cl)c3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: PDVLWVXVOZYFHT-JXMROGBWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 548.51, ALogP 6.61, HBA 3, HBD 0, PSA 43.86, QED 0.33
Compound (SMILES): CC(=O)N1CCc2ccc(N(C/C=C/c3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: MLLLFLGHHBZUNH-MDWZMJQESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 465.64, ALogP 5.78, HBA 3, HBD 0, PSA 26.79, QED 0.44
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(Cc4ccccc4)C3)cc21
InChIKey: KKTSSEGXCGRMLE-NTCAYCPXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 465.6, ALogP 4.92, HBA 3, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: WOTXBFGWYQHVLY-LFENUTDDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 1713.88
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: AILIMXLQDAOMKD-RYWOIVIGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 5.84 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1598.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: UCMCIMRDJCGRNT-KLMBZYLCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1613.86
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc([S+]([O-])C(F)(F)F)c3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: KLMLMBZALYAYAZ-JLHYYAGUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 595.69, ALogP 5.93, HBA 4, HBD 0, PSA 66.92, QED 0.25
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C\c3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: RPUTVAIXMBFZLI-QINSGFPZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 479.62, ALogP 5.31, HBA 3, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): CC(C)(C)/N=C(/S)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: RGGXEZXJJJANGJ-YBFXNURJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 397.54, ALogP 5.26, HBA 3, HBD 3, PSA 74.58, QED 0.26
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(Br)c3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: RCISFYDBGIFBSU-JLHYYAGUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 558.52, ALogP 6.07, HBA 3, HBD 0, PSA 43.86, QED 0.35
Compound (SMILES): CN(C)CCN(C)C(=O)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: OPLKWFZZUZVAEU-GHRIWEEISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 333.44, ALogP 3.04, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CN(C)CCNC(=O)C1=C/C(=C\c2ccncc2)c2ccccc21
InChIKey: IAVVJRZRDIWUJA-DTQAZKPQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 319.41, ALogP 2.7, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cc[n+]([O-])cc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: RSKYYZVFQNZCRU-JXMROGBWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 496.61, ALogP 3.94, HBA 4, HBD 0, PSA 70.8, QED 0.29
Compound (SMILES): CC(=O)N1CCc2ccc(N(CCCNCc3ccccc3)C(=O)/C=C/c3ccccc3)cc21
InChIKey: PGBPJQZKIZOSQA-DTQAZKPQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 453.59, ALogP 4.82, HBA 3, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccccc1)N(c1ccc2c(c1)N(C(=O)C(F)(F)F)CC2)C1CCN(Cc2ccccc2)CC1
InChIKey: ZTAQOVDEAOOASU-SDNWHVSQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 533.59, ALogP 5.85, HBA 3, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: LLSVWWKJYYDTJE-NTCAYCPXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 515.68, ALogP 4.72, HBA 4, HBD 0, PSA 60.93, QED 0.43
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)C/C=C/c3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: LOQNZFLQNQMESQ-MDWZMJQESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 493.65, ALogP 5.7, HBA 3, HBD 0, PSA 43.86, QED 0.42
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCCN(Cc4ccccc4)C3)cc21
InChIKey: XQGXCFPHZVHVIS-SAPNQHFASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.62, ALogP 5.31, HBA 3, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(CCC4CCCC4)CC3)cc21
InChIKey: JKRGNGFKHLMMMZ-SDNWHVSQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 485.67, ALogP 5.69, HBA 3, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: WJCNZQLZVWNLKY-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 201.25, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)C#Cc3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: VNOWYLZHPMASRJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 477.61, ALogP 4.64, HBA 3, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): CCCc1c(OCCCSc2ccc([C@@H](O)[C@H](C)CC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: YNHQJUJPBNEXHQ-GYCJOSAFSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was evaluated for its ability to displace [3H]LTD4 from LTD4 receptor in guinea pig lung membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.59, ALogP 5.25, HBA 6, HBD 3, PSA 104.06, QED 0.21
Compound (SMILES): CN(C)CCOC(=O)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: ITTZJEYXTVMDSM-FOWTUZBSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 320.39, ALogP 3.12, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O
InChIKey: BZMKNPGKXJAIDV-VAWYXSNFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.56, ALogP 5.8, HBA 4, HBD 2, PSA 79.29, QED 0.55
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccc(Cl)cc3)C3CCN(CCC4CCCCC4)CC3)cc21
InChIKey: IWGHLFYOZWJKIH-NTEUORMPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 534.14, ALogP 6.73, HBA 3, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: CZEHIPZTTDKBEM-YBFXNURJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.48, ALogP 4.69, HBA 3, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): CCCCc1n[nH]c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MYXADWBUIHCXIM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.46, ALogP 3.89, HBA 5, HBD 3, PSA 120.44, QED 0.41
Compound (SMILES): c1cnc2c(c1)[C@H]1NCC[C@H]1CC2
InChIKey: CCFNZJZCYYFGHV-KCJUWKMLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.25, ALogP 1.68, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): CN1CC[C@@H]2CCc3ccncc3[C@@H]21
InChIKey: ZZGFWRKTYORFQP-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 188.27, ALogP 2.02, HBA 2, HBD 0, PSA 16.13, QED 0.62