lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1
InChIKey: YTGZSWOWFGVAFH-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro-15-1788 binding to human alpha-4-beta-3-gamma-2 GABA-A receptor expressed in L(tk-) cells
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 358.36, ALogP 3.21, HBA 8, HBD 0, PSA 91.23, QED 0.49
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1
InChIKey: QICPQLFMWYQJGX-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF receptor kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.58, ALogP 6.2, HBA 6, HBD 2, PSA 67.66, QED 0.33
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
InChIKey: PJFKNTBUDOJUIM-KCRUJQDRSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding ability against Luteinizing hormone-releasing hormone release in rat pituitary cells
Measurement: Kd = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 954.98, ALogP 7.3, HBA 14, HBD 1, PSA 179.91, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: AINJYWXKBKRQSX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 427.48, ALogP 2.91, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)c1
InChIKey: LCGYUHWSQNIRBE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity for androgen receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.38, ALogP 4.38, HBA 2, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): Oc1ccc([C@@H]2Sc3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: YFBBUNQHPDYKHQ-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 238.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CN2[C@@H]3CC[C@H]2C[C@H](c2c[nH]c4ccc(O)cc24)C3)CC1
InChIKey: DKMPNHJOVOVCMF-VSHVGKGISA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity for 5-hydroxytryptamine 1F receptor was determined
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 552.55, ALogP 7.28, HBA 3, HBD 3, PSA 68.36, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)cc1
InChIKey: OCFFXDBBLHVFSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was tested for CNS binding affinity towards Dopamine receptor D2 from cloned Human membranes
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 395.5, ALogP 2.62, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): Nc1c(F)cc(S(N)(=O)=O)cc1I
InChIKey: KDXNVSMWRXCNMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant CA 3 assessed as CO2 hydration by stopped flow kinetic assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 316.09, ALogP 0.66, HBA 3, HBD 2, PSA 86.18, QED 0.59
Compound (SMILES): CCOc1noc2c1CNCCC2
InChIKey: JGSYDDJSPMMTRM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M5 determined by receptor selection and amplification technology (R-SAT)
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 182.22, ALogP 1.11, HBA 4, HBD 1, PSA 47.29, QED 0.74
Compound (SMILES): C#CCOc1noc2c1CNCCC2
InChIKey: VBFXRCFWGDRJKA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M5 determined by receptor selection and amplification technology (R-SAT)
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 192.22, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(CC[C@H]3OCCc4cc(C(N)=O)ccc43)CC2)cc1
InChIKey: OCFFXDBBLHVFSW-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was tested for CNS binding affinity towards Dopamine receptor D2 from cloned Human membranes.
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 395.5, ALogP 2.62, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[K+]
InChIKey: OXCMYAYHXIHQOA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
InChIKey: WZOZEZRFJCJXNZ-ZBFHGGJFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP 0.1, HBA 8, HBD 3, PSA 148.26, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2n1
InChIKey: WKAAYYBBGYEZQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D2 receptor
Measurement: IC50 = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 458.39, ALogP 4.27, HBA 5, HBD 1, PSA 61.36, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)cc1
InChIKey: UKOYDIULRIOVQF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D3 receptor
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 532.25, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: SGVBRIHFEULKBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 432.35, ALogP 4.19, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21
InChIKey: LIOYKDHOQLNTTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 480.44, ALogP 5.43, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: WPLCSVMMEFEPPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.44, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: HZMBQYFOWZCHKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 446.38, ALogP 4.58, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): c1ccc(SCCSc2ccccc2)cc1
InChIKey: MHCVYAFXPIMYRD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.4, ALogP 4.57, HBA 2, HBD 0, PSA 0, QED 0.56
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br
InChIKey: GCQYYIHYQMVWLT-HQNLTJAPSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of thymidine kinase 2
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 349.14, ALogP -1.49, HBA 7, HBD 4, PSA 124.78, QED 0.53
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)C1c2ccccc2-c2ccccc21
InChIKey: SNZILXJFTMMHEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 411.55, ALogP 4.13, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: HOLJYLOVIHBQHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant carbonic anhydrase 6 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 387.83, ALogP 0.36, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2
InChIKey: LFQZHAKGDXWDRR-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): O=C(NCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: HTQLYZCPYPEYGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 522.48, ALogP 5.93, HBA 4, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): Nc1c(I)cc(S(N)(=O)=O)cc1I
InChIKey: BYEIAMGUAPMMHK-UHFFFAOYSA-N
Target: Astrosclerin-3 (SINGLE PROTEIN), Astrosclera willeyana
UniProt: A6YCJ1
Assay: Inhibition of GST-tagged astrosclera willeyana Astrosclerin-3 expressed in Escherichia coli after 15 mins preincubation by stopped flow CO2 hydration assay
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 424, ALogP 1.13, HBA 3, HBD 2, PSA 86.18, QED 0.52
Compound (SMILES): Nc1c(Br)cc(S(N)(=O)=O)cc1Br
InChIKey: DLXJPWSYRLLYSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant CA 3 assessed as CO2 hydration by stopped flow kinetic assay
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 330, ALogP 1.44, HBA 3, HBD 2, PSA 86.18, QED 0.76
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: YJGPWNCHDJDGJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 483.44, ALogP 5.39, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): CC(C)CCNC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: WABAJXKDQWZIOJ-KGLIPLIRSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibitory activity against Leucine aminopeptidase
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 264.37, ALogP 1.08, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): O=C(NC/C=C\CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIKey: DHOCETPWLQILEE-PLNGDYQASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D2 receptor
Measurement: IC50 = 7.49 nM (pChEMBL 8.130000114440918)
Descriptors: MW 404.34, ALogP 4.1, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIKey: DHOCETPWLQILEE-SNAWJCMRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D2 receptor
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 404.34, ALogP 4.1, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: ZCTVOGWWMHRQLN-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK 293 cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCC
InChIKey: QWCNQXNAFCBLLV-YWALDVPYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat HA-tagged D1 dopamine receptor expressed in CHO cells
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 260.38, ALogP 2.82, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: IMCPEGAWOYJDMH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 463.38, ALogP 4.95, HBA 3, HBD 2, PSA 51.37, QED 0.49
Compound (SMILES): NS(=O)(=O)O
InChIKey: IIACRCGMVDHOTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 97.09, ALogP -1.25, HBA 2, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-IHRRRGAJSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1
InChIKey: WGGMBWMYJSVPSG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response in reporter gene assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.51, ALogP 4.57, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1
InChIKey: QOTBQNVNUBKJMS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.25, ALogP 2.98, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: RRRMTTFOHGYQIH-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP addition measured after 30 mins by IMAP assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 501.63, ALogP 5.76, HBA 5, HBD 0, PSA 53.73, QED 0.35
Compound (SMILES): CCCCCN(C(=O)c1ccccc1)c1ccc2nc(CCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)c2c1
InChIKey: JQXJNTQZCWEHKS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory concentration against angiotensin II receptor, type 2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 611.75, ALogP 7.08, HBA 7, HBD 1, PSA 109.66, QED 0.15
Compound (SMILES): CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIKey: DDNCQMVWWZOMLN-IRLDBZIGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(Cl)c3c2C1
InChIKey: AXWVKOPRBOVXMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO-K1 cells, using [3H]U-86170 as the radioligand.
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 304.87, ALogP 4.8, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CC(=O)NN[C@H]1CSSSSC[C@@H]2NC(=O)[C@@H]3CSSSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CSSSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5c[nH]cn5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC2=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N4
InChIKey: MYQDHXIMPMJXBQ-MNQAAEEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Inhibitory concentration towards melanocortin MC4 receptor by displacing radioligand [125I]NDP-MSH
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 4241.19
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
InChIKey: VMXHWDJFMZJHSQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 expressed in CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 312.46, ALogP 4.35, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 expressed in CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Cl)cc1F
InChIKey: WWKUDAJCCSNRRV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 432.95, ALogP 5.37, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound is evaluated for in vitro receptor binding affinity against Dopamine receptor D2
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MIBNONCHNQYLDV-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 517.71, ALogP 1.31, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]ccc3c2C1
InChIKey: YCTBHVBIEDZWCH-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 288.41, ALogP 4.29, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): O=c1oc2ccccc2cc1-c1ccc(O)cc1
InChIKey: ROGXIFKSIOPJFE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): Nc1ccc(C2(C3CCCCC3)CCC(=O)NC2=O)cc1
InChIKey: NTKWRAAWKFNECW-UHFFFAOYSA-N
Target: Cholesterol side-chain cleavage enzyme, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P00189
Assay: Inhibition of bovine adrenal desmolase
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 286.38, ALogP 2.52, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DSEPKSLFXGYPIU-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CCC)C1CCc2c(ccc(F)c2N)C1
InChIKey: GBMSGSHLNWAQNZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 264.39, ALogP 3.39, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(C)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: NDXFHBBFUCQHAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: The compound was tested for the binding affinity against Muscarinic acetylcholine receptor M5
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 425.64, ALogP 6.01, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human wild-type histamine H1 receptor expressed in COS-7 cells by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): O=c1oc(-c2ccc(O)c(O)c2)cc2cc(O)cc(O)c12
InChIKey: NHFGEHLUROYMEB-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CNC(=O)Cn1c2c(c3ccccc31)CCN(CCCCC13CCCc4cccc(c41)NC3=O)C2
InChIKey: WTHVGNDEIMLIHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at 5-hydroxytryptamine 2C receptor in pig choroid plexus using 3[H]mesulergine as the radioligand
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 470.62, ALogP 4.14, HBA 4, HBD 2, PSA 66.37, QED 0.51
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: HGEYJZMMUGWEOT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.47, ALogP 4.99, HBA 2, HBD 2, PSA 39.26, QED 0.62
Compound (SMILES): C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BXPSHOXUOUAVOO-DTLZHJRJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Inhibitory concentration towards melanocortin MC4 receptor by displacing radioligand [125I]-hAGRP(82-132)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1421.5
Compound (SMILES): C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BXPSHOXUOUAVOO-XLFZXRFMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Inhibitory concentration towards melanocortin MC4 receptor by displacing radioligand [125I]-hAGRP(82-132)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1421.5
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccnc(C(N)=O)c3)cc2)c1
InChIKey: VSHBEBIVNLJTGI-OWOJBTEDSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for its inhibitory activity against Plasmin
Measurement: Ki > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 415.45, ALogP 2.28, HBA 5, HBD 5, PSA 155.18, QED 0.3
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XEZOOYRFZJZPBS-UOCTVQLESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Inhibitory concentration towards melanocortin MC4 receptor by displacing radioligand [125I]-hAGRP(82-132)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1421.5
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XEZOOYRFZJZPBS-AGAQULSSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Inhibitory concentration towards melanocortin MC4 receptor by displacing radioligand [125I]NDP-MSH
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 1421.5
Compound (SMILES): CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChIKey: CXOXHMZGEKVPMT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 3.37, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]ccc3c2C1
InChIKey: YCTBHVBIEDZWCH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 288.41, ALogP 4.29, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(CC2CN3C(=O)Nc4ccccc4C3=N2)CC1
InChIKey: ZAKQYSXDZKMEJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound is evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-8-OH- -DPAT in rat brain cortex
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
InChIKey: JBQOYPLKTTXLSQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to displace [3H]spiperone binding from Dopamine receptor D2 in rat striatum.
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 386.54, ALogP 5.17, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: IULOBWFWYDMECP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was tested for its binding affinity at Thromboxane A2/ Prostaglandin H2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 353.83, ALogP 2.49, HBA 3, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DSEPKSLFXGYPIU-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(=O)C(F)(F)F)c3c2C1
InChIKey: FNUVHMFBVOHLQV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 366.43, ALogP 4.89, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3cccc(C(N)=O)c3)cc2)c1
InChIKey: LGGSWURRUMPZNN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for its inhibitory activity against Plasmin
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 416.48, ALogP 2.8, HBA 4, HBD 5, PSA 142.29, QED 0.22
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3c(ccn3C)c2C1
InChIKey: VAATVGITWGBTOR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 302.44, ALogP 4.3, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): Cc1ncc2c(c1O)COP(=O)(O)OC2
InChIKey: KCAJHODRYGNBSX-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: Compound was tested in a functional ion channel assay of ATP-induced current at recombinant rat P2X1 receptor expressed in Xenopus oocytes.
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 231.14, ALogP 1.24, HBA 5, HBD 2, PSA 88.88, QED 0.65
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): Nc1ccccc1N
InChIKey: GEYOCULIXLDCMW-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 108.14, ALogP 0.85, HBA 2, HBD 2, PSA 52.04, QED 0.48
Compound (SMILES): CN(C)CCOC(C)(c1ccccc1)c1ccccn1
InChIKey: HCFDWZZGGLSKEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.38, ALogP 2.92, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): O=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-IRXDYDNUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin (Matrix metalloprotease-7)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): CC(=O)NN[C@H]1CSSSSC[C@@H]2NC(=O)[C@@H]3CSSSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CSSSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5c[nH]cn5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC2=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NN(Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N4
InChIKey: VXPXNPZGHGRGER-GVUQCVNKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Inhibitory concentration towards melanocortin MC4 receptor by displacing radioligand [125I]NDP-MSH
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 4418.35
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(CC(F)(F)F)c3c2C1
InChIKey: LKUMKJQSYINUSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 352.44, ALogP 5.25, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: RANJJVIMTOIWIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of Human gonadotropin-releasing hormone receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 657.78, ALogP 7.85, HBA 7, HBD 1, PSA 80.64, QED 0.15
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: YOILXOMTHPUMRG-TZMCWYRMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)ccn1)c1ccccc1
InChIKey: ZLQKJFNLHHGAQF-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF receptor kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.59, ALogP 6.81, HBA 5, HBD 2, PSA 54.77, QED 0.3
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cn(C)nn4)nn23)no1
InChIKey: NZMJFRXKGUCYNP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1
InChIKey: YTGZSWOWFGVAFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to human alpha-6-beta-3-gamma-2 GABA-A receptor expressed in L(tk-) cells
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 358.36, ALogP 3.21, HBA 8, HBD 0, PSA 91.23, QED 0.49
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1
InChIKey: QICPQLFMWYQJGX-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of gamma-32p-ATP incorporation into biotin peptide substrate after 60 mins by scintillation counter
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.58, ALogP 6.2, HBA 6, HBD 2, PSA 67.66, QED 0.33
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
InChIKey: PJFKNTBUDOJUIM-KCRUJQDRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat GnRH receptor assessed as luteinizing hormone release in rat pituitary cells
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 954.98, ALogP 7.3, HBA 14, HBD 1, PSA 179.91, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: AINJYWXKBKRQSX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.48, ALogP 2.91, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CN2[C@@H]3CC[C@H]2C[C@H](c2c[nH]c4ccc(O)cc24)C3)CC1
InChIKey: DKMPNHJOVOVCMF-VSHVGKGISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor was determined
Measurement: Ki < 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 552.55, ALogP 7.28, HBA 3, HBD 3, PSA 68.36, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)cc1
InChIKey: OCFFXDBBLHVFSW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: The compound was tested for CNS binding affinity towards Dopamine receptor D4 from cloned Human membranes
Measurement: Ki = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 395.5, ALogP 2.62, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[K+]
InChIKey: OXCMYAYHXIHQOA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro antagonistic potency against angiotensin II receptor using [125I]- Sar,Ile8-angiotensin II as the radioligand in rat adrenal cortical membranes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
InChIKey: WZOZEZRFJCJXNZ-ZBFHGGJFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP 0.1, HBA 8, HBD 3, PSA 148.26, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2n1
InChIKey: WKAAYYBBGYEZQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK 293 cells
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 458.39, ALogP 4.27, HBA 5, HBD 1, PSA 61.36, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)cc1
InChIKey: UKOYDIULRIOVQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK 293 cells
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 532.25, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: HOLJYLOVIHBQHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 387.83, ALogP 0.36, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2
InChIKey: LFQZHAKGDXWDRR-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK 293 cells
Measurement: Ki = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): Nc1c(Br)cc(S(N)(=O)=O)cc1Br
InChIKey: DLXJPWSYRLLYSV-UHFFFAOYSA-N
Target: Astrosclerin-3 (SINGLE PROTEIN), Astrosclera willeyana
UniProt: A6YCJ1
Assay: Inhibition of GST-tagged astrosclera willeyana Astrosclerin-3 expressed in Escherichia coli after 15 mins preincubation by stopped flow CO2 hydration assay
Measurement: Ki = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 330, ALogP 1.44, HBA 3, HBD 2, PSA 86.18, QED 0.76
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: YJGPWNCHDJDGJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 483.44, ALogP 5.39, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): CC(C)CCNC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: WABAJXKDQWZIOJ-KGLIPLIRSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Inhibitory activity against aminopeptidase B
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 264.37, ALogP 1.08, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): O=C(NC/C=C\CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIKey: DHOCETPWLQILEE-PLNGDYQASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.34, ALogP 4.1, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIKey: DHOCETPWLQILEE-SNAWJCMRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 404.34, ALogP 4.1, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: ZCTVOGWWMHRQLN-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK 293 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6