lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1c(C(=O)SCC)c(CC)c(C(=O)OCC)c(-c2ccccc2)[n+]1C.[I-]
InChIKey: ZLFAIDPVWXZEEP-UHFFFAOYSA-M
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 414.59, ALogP 5.15, HBA 4, HBD 0, PSA 47.25, QED 0.42
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: DXPBRYSUDXIFKV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against Thrombin.
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 446.53, ALogP 0.85, HBA 6, HBD 4, PSA 151.44, QED 0.24
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1ccc3ocnc3c1)CC2
InChIKey: PRJMPBIQJPDJOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 354.41, ALogP 3.29, HBA 6, HBD 2, PSA 76.75, QED 0.63
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1cccc3[nH]ccc13)CC2
InChIKey: CZCGGKGZTISBCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 352.43, ALogP 3.63, HBA 4, HBD 3, PSA 66.51, QED 0.57
Compound (SMILES): N[C@@H]1Cc2cc(O)ccc2[C@H]1c1ccccc1
InChIKey: FSUHLVITEOOXIA-HUUCEWRRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 225.29, ALogP 2.41, HBA 2, HBD 2, PSA 46.25, QED 0.78
Compound (SMILES): N=C(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc(C(=N)N)cc2)C(=O)O)cc1
InChIKey: MREBMJAXNFLJHN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against plasma kallikrein
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 446.49, ALogP -0.65, HBA 6, HBD 7, PSA 212.31, QED 0.18
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1
InChIKey: XUBBHZIMNINHAR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against Thrombin.
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 491.6, ALogP 0.79, HBA 7, HBD 6, PSA 175.29, QED 0.12
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)N)cc1
InChIKey: PQBCMKLFEMRYGK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against Thrombin.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.54, ALogP -0.18, HBA 7, HBD 6, PSA 201.31, QED 0.15
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)[C@H](C)N(O)C=O
InChIKey: QUEIBYWBRFSDLX-QXSJWSMHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 533.68, ALogP 0.35, HBA 9, HBD 5, PSA 196.18, QED 0.07
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1ccc3ncoc3c1)CC2
InChIKey: CXFWQKBYEKNDEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.41, ALogP 3.29, HBA 6, HBD 2, PSA 76.75, QED 0.63
Compound (SMILES): CC(C)CNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: UHAXULWNOLCYKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 235.33, ALogP 2.33, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CCCCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: GCAJXYRTVDUMNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 263.38, ALogP 3.26, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1
InChIKey: CMUBVICFNAQVEP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against Thrombin.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 457.51, ALogP 0.41, HBA 7, HBD 4, PSA 175.23, QED 0.23
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)N)cc1
InChIKey: RHXBSZXVGSHOPS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against Thrombin.
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 474.54, ALogP -0.18, HBA 7, HBD 6, PSA 201.31, QED 0.15
Compound (SMILES): O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CC[C@@H](CNCc1ccccc1)O2
InChIKey: GOHZILRCASNQHS-UQKRIMTDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 4961 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CC[C@H](CNCc1ccccc1)O2
InChIKey: GOHZILRCASNQHS-PFEQFJNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): N#CC(c1ccc(O)cc1)C(C#N)c1ccc(O)cc1
InChIKey: CVYGUAJDEHYTCH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 264.28, ALogP 3.01, HBA 4, HBD 2, PSA 88.04, QED 0.89
Compound (SMILES): CNC(=O)c1c([Se][Se]c2c(C(=O)NC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: KKTAXCWCKSLCHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr) using ATP substrate
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 532.36
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: BVGDNYUHGIMUDM-NHCUHLMSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 309.45, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C=CCN(C)[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: XWQIFHFKVSCKAY-RTBURBONSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 279.38, ALogP 3.57, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(=O)/C(C)=N\O
InChIKey: FSEUPUDHEBLWJY-HYXAFXHYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 101.11, ALogP 0.43, HBA 3, HBD 1, PSA 49.66, QED 0.3
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1
InChIKey: KKUDJWAGBDOUJA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against Thrombin.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 457.51, ALogP 0.41, HBA 7, HBD 4, PSA 175.23, QED 0.23
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIKey: GEOKEKDIFTYNMR-UQKRIMTDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 271.32, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): CC1=C2C(=O)NC(N)N=C2N(C)C=C1
InChIKey: SAKRAQLCQWKSKE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.54
Compound (SMILES): CCCN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: GMLQXCJLQFOMRX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 206.25, ALogP -0.08, HBA 4, HBD 2, PSA 70.72, QED 0.66
Compound (SMILES): CC1=CN(C)C2=NC(N)NC(=O)C2=C1
InChIKey: BVYZVVHRQPDCLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.54
Compound (SMILES): COc1cc(Cl)ccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: RTHNQOOZIMUOPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 416.97, ALogP 4.81, HBA 5, HBD 1, PSA 35.94, QED 0.63
Compound (SMILES): OC(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: ZVBKPKJTFRRRND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 314.4, ALogP 3.07, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): CCOc1ccc(F)c(CC/N=C(\S)N[n+]2ccc(Cl)cn2)c1Cl
InChIKey: BTRLKRGVCIXAMP-UHFFFAOYSA-O
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.29, ALogP 3.29, HBA 3, HBD 2, PSA 50.39, QED 0.34
Compound (SMILES): Cc1cc(C(O)CCN2CCN(c3ccccc3O)CC2)c(C)s1
InChIKey: ILEHGFRGCDSQNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 346.5, ALogP 3.32, HBA 5, HBD 2, PSA 46.94, QED 0.87
Compound (SMILES): C/C(=N/O)[C@H]1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
InChIKey: WGIMTKVWTJMLDA-YAUGWMLNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 329.48, ALogP 4.98, HBA 3, HBD 1, PSA 49.66, QED 0.42
Compound (SMILES): CO/N=C(\C#N)[C@@H]1CN2CC[C@H]1C2
InChIKey: COFRKLYXCWVCKM-WGRRCAOGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 179.22, ALogP 0.46, HBA 4, HBD 0, PSA 48.62, QED 0.46
Compound (SMILES): Oc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: ABYMPOVMMYXTTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 368.5, ALogP 3.85, HBA 5, HBD 2, PSA 46.94, QED 0.72
Compound (SMILES): OC(CCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: GNEPRYRWYXNGOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 298.39, ALogP 1.72, HBA 5, HBD 1, PSA 52.49, QED 0.91
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for binding inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M2 expressed in A9 L cells
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)N(O)C=O
InChIKey: FUDBZSGMQCENEH-BDXSIMOUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 561.73, ALogP 1.14, HBA 9, HBD 5, PSA 196.18, QED 0.07
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIKey: JERYKMOBMXUTFQ-AABGKKOBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 610.76, ALogP 1.71, HBA 10, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIKey: VUYBRUBUOZYSQS-FSSWDIPSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 664.84, ALogP 2.28, HBA 11, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): O=C(COC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CWYQQNFWYKYBDI-UGFLWSHBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for the binding affinity against the Kappa opioid receptor in guinea pig brain using [3H]U-69593
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 519.68, ALogP 3.98, HBA 6, HBD 2, PSA 79.23, QED 0.59
Compound (SMILES): CO/N=C(\C#N)C12CCN(CC1)C2
InChIKey: LRXMLERJAJTUBK-DHZHZOJOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M3
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 179.22, ALogP 0.61, HBA 4, HBD 0, PSA 48.62, QED 0.46
Compound (SMILES): O=C(CCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: PEUZJVQWTJDZOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 296.37, ALogP 1.87, HBA 5, HBD 0, PSA 49.33, QED 0.79
Compound (SMILES): CC1CCC(C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c2ccccn2)C(=O)Nc2nccs2)[C@H](C(C)C)N(O)C=O)CC1
InChIKey: UBBKFTZMBAKVDC-OSBIAPMOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 664.86, ALogP 2.74, HBA 10, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIKey: QXSADLFWPARWTP-QSBPQZLJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 664.86, ALogP 2.88, HBA 10, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): CC1CCC(C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)NS(C)(=O)=O)C(=O)Nc2nccs2)[C@H](C(C)C)N(O)C=O)CC1
InChIKey: ZAUSLRXPYLUTHB-KJFGXLEFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 601.8, ALogP 1.92, HBA 9, HBD 5, PSA 196.18, QED 0.05
Compound (SMILES): COc1ccc(N2CCN(CCC(=O)c3ccccc3)CC2)cc1
InChIKey: RRQAUDQQWYBVBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.42, ALogP 3.09, HBA 4, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CCOc1ccc(F)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1C#N
InChIKey: ABMFUNFAKALUSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 423.31, ALogP 4.19, HBA 4, HBD 2, PSA 70.3, QED 0.42
Compound (SMILES): OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccsc1
InChIKey: MDAQRCAZAXMXKJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.89, ALogP 3.65, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccccc2)CC1
InChIKey: HSQVZFKXMAGWDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.42, ALogP 3.09, HBA 4, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2cccc3ccccc23)c2cccs2)CC1
InChIKey: MTHGYQOEWSGLNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 458.63, ALogP 6.24, HBA 5, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2cccc3ccccc23)c2ccsc2)CC1
InChIKey: FCNUZSYKUANYNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity at 5-hydroxytryptamine 1D receptor from calf caudate using [3H]5-HT as radioligand (For sumatriptan = Ki(nM)-12+/-1.9)
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 458.63, ALogP 6.24, HBA 5, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): CCCN(C)[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: JSEXLEGBBZMMOQ-RTBURBONSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 281.4, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2cccs2)CC1
InChIKey: YCYJELCQDPWXRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 332.47, ALogP 3, HBA 5, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): O=C(CCN1CCN(c2ccccc2O)CC1)c1csc2ccccc12
InChIKey: CNPYMPYNOIVAMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.49, ALogP 4, HBA 5, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccccc12
InChIKey: BOOBJEJRGOYHJN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.95, ALogP 4.8, HBA 4, HBD 1, PSA 26.71, QED 0.68
Compound (SMILES): CCN(CC)c1cc(C)nc2ncnn12
InChIKey: GSNOZLZNQMLSKJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 205.26, ALogP 1.28, HBA 5, HBD 0, PSA 46.32, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2cc(C)sc2C)CC1
InChIKey: ZXCPBBDQMAZIEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.52, ALogP 3.62, HBA 5, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): CCCN(C/C=C/I)C1COc2c(O)cccc2C1
InChIKey: ONVPKPUWGYFERX-QPJJXVBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the inhibitory activity against Dopamine D3 receptor in infected Sf9 cells
Measurement: Ki = 6.69 nM (pChEMBL 8.180000305175781)
Descriptors: MW 373.23, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-PKLMIRHRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CN1CCc3ccccc3C1)CC2
InChIKey: USVQLBNHBWWMGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.38, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): N=C(N)c1ccc(S(=O)(=O)NCC(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)O)cc1
InChIKey: ALBBEOUDFZPYNJ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against plasma kallikrein
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 446.49, ALogP -0.65, HBA 6, HBD 7, PSA 212.31, QED 0.18
Compound (SMILES): NC(Cc1c(SSc2[nH]c3ccccc3c2CC(N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: MCNYLFAPBYIPPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr) using ATP substrate
Measurement: Ki = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 648.86, ALogP 5.82, HBA 6, HBD 6, PSA 141.82, QED 0.09
Compound (SMILES): N[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: FLDPVLFJZMQUDO-HUUCEWRRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 225.29, ALogP 2.41, HBA 2, HBD 2, PSA 46.25, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@H](CN1CCc3ccccc3C1)CC2
InChIKey: USVQLBNHBWWMGD-FERBBOLQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.38, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccc(Cl)cc1)CC2
InChIKey: DMPPIAONRCOHOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CCCN(C/C=C/I)C1CCc2c(O)cccc2C1
InChIKey: LYFXQSOWXVVQIV-RUDMXATFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the inhibitory activity against Dopamine D3 receptor in infected Sf9 cells
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc(OC(CCN2CCN(c3ncccn3)CC2)c2ccccc2)cc1
InChIKey: BMVWZIALIBDXGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.49, ALogP 4.83, HBA 5, HBD 0, PSA 41.49, QED 0.52
Compound (SMILES): CCCN(C/C=C/I)C1CCc2cc(O)ccc2C1
InChIKey: AQKFTLWWZGTUKW-FPYGCLRLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the inhibitory activity against Dopamine D3 receptor in infected Sf9 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)N[N+](=O)[O-])N(O)C=O
InChIKey: FAEZTVRCESNVJN-NCOADZHNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.64, ALogP 1.37, HBA 9, HBD 5, PSA 205.18, QED 0.05
Compound (SMILES): Nc1nccc(OCCCNCC2CCc3ccc(O)cc3O2)n1.O=C(O)C(=O)O
InChIKey: CUJMOQFOZVWSDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 330.39, ALogP 1.52, HBA 7, HBD 3, PSA 102.52, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC(CNCc1ccccc1)CC2.O=C(O)C(=O)O
InChIKey: ADBHAOWZUBHQLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 346.45, ALogP 2.54, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccc(F)cc1)CC2
InChIKey: HDJGXWUCCQKIKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 287.33, ALogP 3.01, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CCCCCCOc1ccc(C(=N)NO)cc1
InChIKey: FQNPEJUAXSAVMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 236.31, ALogP 2.95, HBA 3, HBD 3, PSA 65.34, QED 0.29
Compound (SMILES): N/C(=N/CCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](C1CC1)N(O)C=O)C(=O)Nc1nccs1)N[N+](=O)[O-]
InChIKey: HZRAYMWLJLWNAA-QYZOEREBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 552.66, ALogP 1.66, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCCN(C/C=C/I)C1COc2ccc(O)cc2C1
InChIKey: HDSARMPSJMIESZ-ZZXKWVIFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for the inhibitory activity against 5-hydroxytryptamine 1A receptor in rat hippocampal
Measurement: Ki = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 373.23, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-NTISSMGPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): ON=C1CCCCC1
InChIKey: VEZUQRBDRNJBJY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 113.16, ALogP 1.78, HBA 2, HBD 1, PSA 32.59, QED 0.38
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O
InChIKey: ZLIOUDYFRDHHSM-IKGGRYGDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 547.7, ALogP 0.89, HBA 9, HBD 5, PSA 196.18, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)N[N+](=O)[O-])[C@H](C)N(O)C=O
InChIKey: HUBNMJYLBBXLHV-BARDWOONSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 500.58, ALogP 0.59, HBA 9, HBD 5, PSA 205.18, QED 0.06
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N\O)c2csc3ccccc23)CC1
InChIKey: KDBHQIAMSKUAFX-FCDQGJHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.53, ALogP 4.3, HBA 6, HBD 1, PSA 48.3, QED 0.38
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccncc1)CC2
InChIKey: GRUAKBIWIFRXQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 270.33, ALogP 2.27, HBA 4, HBD 2, PSA 54.38, QED 0.89
Compound (SMILES): CN(Cc1ccccc1)CC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: QEPSYLPDBRVKTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 283.37, ALogP 3.22, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CCC(CNCc1ccccc1)O2
InChIKey: GOHZILRCASNQHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): COc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIKey: MKEGUJPBCIXABO-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): C/C(CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)=N\O
InChIKey: BBTANPTXEJOKGM-OEAKJJBVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.51, ALogP 5.37, HBA 3, HBD 1, PSA 49.66, QED 0.42
Compound (SMILES): CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C/C=N/O)CCC12
InChIKey: GVLIGTLAUZUYFV-WSDLNYQXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 329.48, ALogP 4.98, HBA 3, HBD 1, PSA 49.66, QED 0.44
Compound (SMILES): Nc1cccc(OCCCNCC2CCc3ccc(O)cc3C2)c1.O=C(O)C(=O)O
InChIKey: MSUCUTJMPABCKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 326.44, ALogP 3.14, HBA 4, HBD 3, PSA 67.51, QED 0.54
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCc1ccccc1)CC2
InChIKey: VUYSYAOJQGIASA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 283.37, ALogP 2.92, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCc1ccccc1)CC2
InChIKey: FXDDXAAQCDZWNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 297.4, ALogP 3.31, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: DPECFBBZFTXROT-JIDHJSLPSA-M
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat PGI2 receptor assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 465.55, ALogP 6.9, HBA 4, HBD 1, PSA 72.56, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2ccc3c(c2)OCO3)c2ccccc2)CC1
InChIKey: WFXHLPQBXUDHQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.55, ALogP 4.76, HBA 6, HBD 0, PSA 43.4, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)CC1
InChIKey: DKAXYCXGSBKEAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 470.54, ALogP 6.05, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): Cn1cccc1CC/N=C(\S)Nc1ccc(C#N)cn1
InChIKey: ZHALZSRGISCBSZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 285.38, ALogP 2.23, HBA 4, HBD 2, PSA 66, QED 0.51
Compound (SMILES): Nc1cccc(OCCCNC[C@H]2COc3ccc(O)cc3O2)c1
InChIKey: XQRSLRUXPXVCRY-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 330.38, ALogP 2.17, HBA 6, HBD 3, PSA 85.97, QED 0.53
Compound (SMILES): C/C(CC1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)=N\O
InChIKey: FEMIUPGALVTKAK-YDZHTSKRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of Human steroid 5-alpha-reductase type I expressed in HEK293 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 357.49, ALogP 4.55, HBA 4, HBD 1, PSA 66.73, QED 0.45
Compound (SMILES): C/C(=N/O)[C@H]1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC21C
InChIKey: SLYPLXIICAIYLS-JCASMQIKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 343.47, ALogP 4.16, HBA 4, HBD 1, PSA 66.73, QED 0.44
Compound (SMILES): CNC(=O)c1c(SSc2c(C(=O)NC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: XUXNEGDCCYQQNC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr) using ATP substrate
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 438.58, ALogP 4.19, HBA 6, HBD 2, PSA 68.06, QED 0.46
Compound (SMILES): CC1=C(CCCCC(=O)O)C(=O)c2c(O)cccc2C1=O
InChIKey: QMRPDNQZHUUULQ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.3, ALogP 2.73, HBA 4, HBD 2, PSA 91.67, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccccc2)CC1
InChIKey: RUJGLDVSJMAWNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 326.44, ALogP 2.94, HBA 4, HBD 1, PSA 35.94, QED 0.89
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: YOPXVYHUZKYRHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.52, ALogP 4.29, HBA 5, HBD 1, PSA 35.94, QED 0.67
Compound (SMILES): Fc1ccc(N2CCN(CCC(Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1
InChIKey: IWEYSMKGYWBMOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.5, ALogP 6.18, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): O=C(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: NXCCMUDPNPXACY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.39, ALogP 3.22, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)c1cccc(Cl)c1
InChIKey: HGVRINLIZKXTQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M3
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 266.75, ALogP 2.21, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): COc1nsnc1OCCCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: JETRJUTXVVSGTR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for binding inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M2 expressed in A9 L cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.72, ALogP 5.48, HBA 10, HBD 0, PSA 82.49, QED 0.27
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)NS(C)(=O)=O)C(=O)Nc1nccs1)[C@H](C(C)C)N(O)C=O
InChIKey: YBQLENDMILTZBB-IKGGRYGDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 547.7, ALogP 0.75, HBA 9, HBD 5, PSA 196.18, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)[C@H](Cc1ccccc1)N(O)C=O
InChIKey: HDTMIVHMPQVMJD-AABGKKOBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 562.65, ALogP 1.56, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CN(CC4CC4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: HMHMTFRLVFSEQY-DQEYMECFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 488.59, ALogP 3.91, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): CCCN1CCCC12COc1cccc(O)c1C2
InChIKey: SHUXJMKMECCNTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]SDZ-205-501 from Dopamine receptor D2 in calf caudate nucleus.
Measurement: IC50 = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: RJSKOAOWDAMMHR-GMAHTHKFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 448.52, ALogP 3.28, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(Oc2ccnc3ccccc23)cc1
InChIKey: SXUMCLTUZSYGJQ-FPOVZHCZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 474.52, ALogP 3.35, HBA 6, HBD 3, PSA 120.86, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(OC(CCN2CCN(c3ccccc3Cl)CC2)c2ccccc2)cc1
InChIKey: FAVQYEYEEFOPQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.95, ALogP 6.69, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): OC(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIKey: CFSSJPMMVUWJTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 330.86, ALogP 3.59, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): COc1ccc(F)c(CC/N=C(\S)Nc2ccc(C#N)cn2)c1C#N
InChIKey: XERIEOGWOGJQKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 355.4, ALogP 2.91, HBA 5, HBD 2, PSA 94.09, QED 0.49
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: KCZGFJPNYDYQHF-UNMCSNQZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 488.54, ALogP 3.13, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): N/C(=N/CCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](CCC(F)(F)F)N(O)C=O)C(=O)Nc1nccs1)N[N+](=O)[O-]
InChIKey: JLPMPXKOGZSSRK-SQNIBIBYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 608.64, ALogP 2.59, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: DMLVDDOTMAJLAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.86, ALogP 3.59, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: WSPGJGOBUJGMBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.84, ALogP 3.74, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COc1ccc(OC(CCN2CCN(c3ccccc3OC)CC2)c2ccccc2)cc1
InChIKey: UJPPBKZKXYUAMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.56, ALogP 5.04, HBA 5, HBD 0, PSA 34.17, QED 0.47