lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: YNNABVPDZUANMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using [3H]-5-CT in rat hypothalamus membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 429.56, ALogP 4.8, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: VXWPNYXJBHALNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 (unknown origin)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.59, ALogP 3.96, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H]1CC(=O)O[C@@H]1CO
InChIKey: ZAAPYHDKFLKBSV-DLBZAZTESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity (Ki) towards Protein kinase C
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 342.48, ALogP 3.91, HBA 5, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): Fc1ccc(-n2cc(C3CCNCC3)c3cc(Cl)ccc32)cc1
InChIKey: YCXCLZSLZGBCTA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 328.82, ALogP 4.89, HBA 2, HBD 1, PSA 16.96, QED 0.71
Compound (SMILES): O=C1NCCN1CCN1CCC(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: UFIWZMXMDVOAMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 346.86, ALogP 3.03, HBA 2, HBD 2, PSA 51.37, QED 0.89
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(C(N)=O)cc2)oc1=O
InChIKey: WHOCZLROXUVOJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 381.45, ALogP 4.39, HBA 5, HBD 2, PSA 93.53, QED 0.68
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(C#N)cc2)oc1=O
InChIKey: UFHRLSMTRRLBHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 363.44, ALogP 5.16, HBA 5, HBD 1, PSA 74.23, QED 0.69
Compound (SMILES): C[C@H]1CCCN(CC[C@H](C)N(C)S(=O)(=O)c2cccc3ccccc23)C1
InChIKey: XZYWRBPKJXHPIN-ROUUACIJSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor in HEK 293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 374.55, ALogP 3.97, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): O=C1NCCN1CCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: CXAQDXCWRCDSDO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 454.98, ALogP 5.02, HBA 3, HBD 1, PSA 40.51, QED 0.57
Compound (SMILES): C[C@@H]1CCCN(CC[C@H](C)N(C)S(=O)(=O)c2cccc3ccccc23)C1
InChIKey: XZYWRBPKJXHPIN-MSOLQXFVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor expressed in HEK 293 cells using [3H]5-CT
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.55, ALogP 3.97, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: ARZIOMWQBRPJMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 420.53, ALogP 4.28, HBA 3, HBD 1, PSA 40.51, QED 0.67
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCN(C2CCCCC2)CC1)CCC3
InChIKey: WSHBWAIJJCWATC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Compound was evaluated for its ability to displace [3H]5-CT binding from cloned human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 395.59, ALogP 4.33, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CN1CCN(CCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: VPELVPDSELHKHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 359.5, ALogP 2.38, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CC1CCC(NC(=O)N(CCCl)N=O)CC1
InChIKey: FVLVBPDQNARYJU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.73, ALogP 2.5, HBA 3, HBD 1, PSA 61.77, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: JYMMCNNIDJZHJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using [3H]-5-CT in rat hypothalamus membranes
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 415.54, ALogP 4.41, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): CC(C)C1CCN(CCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: DFEGJCFQOIKENM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using [3H]-5-CT in rat hypothalamus membranes
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.51, ALogP 4.95, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=NN(CCCl)C(=O)NC1CCCCC1
InChIKey: GQYIWUVLTXOXAJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 233.7, ALogP 2.25, HBA 3, HBD 1, PSA 61.77, QED 0.46
Compound (SMILES): C[C@H]1CCCN(CC[C@@H](C)N(C)S(=O)(=O)c2cccc3ccccc23)C1
InChIKey: XZYWRBPKJXHPIN-ZWKOTPCHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor expressed in HEK 293 cells using [3H]5-CT
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.55, ALogP 3.97, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc2nc(O)c(O)nc2cc1-n1cccc1
InChIKey: FNXUJFFLRGBKLM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested for binding affinity against glycine site of NMDA receptor using [3H]glycine as a radioligand.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 272.22, ALogP 1.74, HBA 7, HBD 2, PSA 114.31, QED 0.54
Compound (SMILES): CC(=O)NCc1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c(=O)n3CC(=O)O)c1
InChIKey: XVFDQHLTMSIMNT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]glycine from NMDA receptor
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.34, ALogP 1.22, HBA 6, HBD 3, PSA 126.19, QED 0.53
Compound (SMILES): NCCCC(=O)O
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CN1CCN(CCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: NYKWIZDBKIIJPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using [3H]-5-CT in rat hypothalamus membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 2.83, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): C[C@@H]1CCCN(CC[C@@H](C)N(C)S(=O)(=O)c2cccc3ccccc23)C1
InChIKey: XZYWRBPKJXHPIN-QZTJIDSGSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor expressed in HEK 293 cells using [3H]5-CT
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 374.55, ALogP 3.97, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CC1CCN(CCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: DOGKOAYINOKDKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using [3H]-5-CT in rat hypothalamus membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.51, ALogP 3.86, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCN1CCCCC1
InChIKey: NHEYYRVPHAQJEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using [3H]-5-CT in rat hypothalamus membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.48, ALogP 3.61, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CC1CCN(CCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: PFTTWXTWFHVTMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using [3H]-5-CT in rat hypothalamus membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.53, ALogP 4.25, HBA 3, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: KQPZDMZTTZGFPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 (unknown origin)
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.62, ALogP 4.35, HBA 5, HBD 0, PSA 53.09, QED 0.46
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: UPZHUDFDXXFEKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using [3H]-5-CT in rat hypothalamus membranes
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.54, ALogP 4.79, HBA 3, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): c1ccc2c3c([nH]c2c1)CN(CCCCCCCc1ccncc1)CC3
InChIKey: FOMPIZYPMSVLBB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.51, ALogP 5.11, HBA 2, HBD 1, PSA 31.92, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCn2c3c(c4ccccc42)CCN(CCc2ccccn2)C3)CC1
InChIKey: QUSHWYMMZWAFBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 529.13, ALogP 5.66, HBA 5, HBD 1, PSA 44.53, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1.[Cl-]
InChIKey: LZEZRIRPOALVCB-PNXDLZEOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membranes
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 606.89, ALogP 7.56, HBA 6, HBD 1, PSA 88.82, QED 0.11
Compound (SMILES): C[C@H](NC(c1cccc2nc(O)c(O)nc12)P(=O)(O)O)c1ccc(Br)cc1
InChIKey: XXZGNAZRWCBSBK-WFVOFKTRSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 454.22, ALogP 3.33, HBA 6, HBD 5, PSA 135.8, QED 0.37
Compound (SMILES): O=C1NCCN1CCN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: PFOLMILRZUSKJO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.93, ALogP 4.54, HBA 3, HBD 1, PSA 40.51, QED 0.64
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Br)cc23)CC1
InChIKey: YJMZMRGHNASRLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 485.4, ALogP 4.74, HBA 3, HBD 1, PSA 40.51, QED 0.57
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(F)cc23)CC1
InChIKey: UEWDNBBZGQGYEW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 424.5, ALogP 4.11, HBA 3, HBD 1, PSA 40.51, QED 0.67
Compound (SMILES): CC1CCN(CCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: BYFWIELZDBIPDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using [3H]-5-CT in rat hypothalamus membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 322.45, ALogP 4.31, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCN1CCCCC1
InChIKey: JTPWZWPJZQRZIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using [3H]-5-CT in rat hypothalamus membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.43, ALogP 4.07, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(F)cc23)CC1
InChIKey: ZFOGIHQMXAYDAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 324.37, ALogP 4.63, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): CN1CCN(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: LSIVEFHSNHEZSG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 343.83, ALogP 4.17, HBA 3, HBD 0, PSA 11.41, QED 0.69
Compound (SMILES): O=C1NCCN1CCN1CCN(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: YWEZQLWOBZAAFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.94, ALogP 3.57, HBA 4, HBD 1, PSA 43.75, QED 0.66
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCC[C@@H]2CCN2CCC(C)CC2)c1
InChIKey: YVWGGGGMRDLOGA-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor (human cloned receptor) in HEK293 cells using [3H]8-OH-DPAT as radioligand;
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 350.53, ALogP 3.27, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: JLVHTNZNKOSCNB-YSVLISHTSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 expressed in HEK-293 cells assessed as inhibition in serotonin-induced increase in cAMP level after 45 mins by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 362.5, ALogP 1.29, HBA 4, HBD 1, PSA 57.58, QED 0.9
Compound (SMILES): CC(=O)O.N=C(N)Nc1csc2c(=O)[nH]c(=O)[nH]c12
InChIKey: IFMXPCDYMODTHF-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Binding affinity towards recombinant thymidine phosphorylase TP
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 225.23, ALogP -0.42, HBA 4, HBD 5, PSA 127.62, QED 0.33
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1
InChIKey: VKRAXSZEDRWLAG-SJKOYZFVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from recombinant human 5-HT7 receptor expressed in African green monkey COS7 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 402.34, ALogP 3.67, HBA 2, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1.[I-]
InChIKey: IJCDSMQCLUYGEM-SLLDEWIRSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membranes
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 616.91, ALogP 8.49, HBA 5, HBD 1, PSA 88.82, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: FXYIAYZLDPKRGT-VMXYRSAXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membranes
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 618.88, ALogP 7.62, HBA 6, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[Cl-]
InChIKey: UTIAGVSCQXQHEQ-VMXYRSAXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 618.88, ALogP 7.62, HBA 6, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: SBHRHKVHBGHDKA-PNXDLZEOSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membranes
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 547.8, ALogP 7.13, HBA 5, HBD 0, PSA 68.95, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: FXYIAYZLDPKRGT-ZNBLAKOKSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membranes
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 618.88, ALogP 7.62, HBA 6, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2cc(Cl)cc(Cl)c2)oc1=O
InChIKey: WYINEUBBIWELLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 407.32, ALogP 6.59, HBA 4, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): Cc1cccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)c1
InChIKey: JWHJBCAUIIRKGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 352.46, ALogP 5.6, HBA 4, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): c1cnc(N2CCN(CCCN3CCc4c([nH]c5ccccc45)C3)CC2)nc1
InChIKey: ATPAOWGTPARMOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 376.51, ALogP 2.53, HBA 5, HBD 1, PSA 51.29, QED 0.74
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1
InChIKey: GUDVQJXODNJRIJ-CALCHBBNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.47, ALogP 3.87, HBA 3, HBD 1, PSA 20.2, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccc(OC)cc2)S1.[Cl-]
InChIKey: YHINHPBQWDHKIL-ZHARXUKSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membranes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 727.04, ALogP 9.64, HBA 7, HBD 1, PSA 98.05, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YJLKYUMEUZAMMP-IWIISZHXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for binding affinity towards kappa opioid receptor in guinea pig cerebellar membrane using [3H]bremazocine
Measurement: Ki = 0.146 nM (pChEMBL 9.84000015258789)
Descriptors: MW 1603
Compound (SMILES): CC1CC(O)=NN=C1c1ccc(-n2ccnc2)cc1
InChIKey: AEZZPAQOEUQNBB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 2.57, HBA 4, HBD 1, PSA 62.77, QED 0.89
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2cccc([N+](=O)[O-])c2)oc1=O
InChIKey: BHRDFGRRCRBTNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 383.43, ALogP 5.2, HBA 6, HBD 1, PSA 93.58, QED 0.48
Compound (SMILES): O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIKey: JCKYGMPEJWAADB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.22, ALogP 3.38, HBA 2, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: JJCFRYNCJDLXIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine 7 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O
InChIKey: KTIFKIQIKSWUCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease at pH 6.2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 338.43, ALogP 5.29, HBA 4, HBD 1, PSA 50.44, QED 0.7
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CCN(CCCCc1ccnc2ccccc12)C3
InChIKey: AEBCLIZNJBUUSQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 373.48, ALogP 5.24, HBA 2, HBD 1, PSA 31.92, QED 0.49
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2ccccc2Cl)oc1=O
InChIKey: YXWCXRVLEUDATR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 372.87, ALogP 5.94, HBA 4, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: SBHRHKVHBGHDKA-MFABWLECSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membranes
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 547.8, ALogP 7.13, HBA 5, HBD 0, PSA 68.95, QED 0.11
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O
InChIKey: UQOFGTXDASPNLL-XHNCKOQMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 174.26, ALogP 0.23, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(Cl)c2)oc1=O
InChIKey: SKZIETYYFMFBNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.87, ALogP 5.94, HBA 4, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(Cl)cc2)oc1=O
InChIKey: WLWNCMJSZYJCCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 372.87, ALogP 5.94, HBA 4, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): COc1ccccc1-c1cc(O)c(Sc2ccccc2C(C)C)c(=O)o1
InChIKey: OGYFLKVIQSYXFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.45, ALogP 5.3, HBA 5, HBD 1, PSA 59.67, QED 0.66
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIKey: NFWKVWVWBFBAOV-MISYRCLQSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant C-terminal His6-tagged full length human Cdk2/human recombinant N-terminal GST-tagged full-length Cyclin E using histone H1 substrate after 40 mins by radiometric filter binding assay
Measurement: IC50 = 36290 nM (pChEMBL 4.440000057220459)
Descriptors: MW 300.44, ALogP 4.9, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CC1CCN(CC[C@@H](C)N(C)S(=O)(=O)c2ccc(Br)c(Br)c2)CC1
InChIKey: UJQYOAOHDMKAOJ-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor expressed in HEK 293 cells using [3H]5-CT
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.28, ALogP 4.34, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): c1ccc2nc(CCCCN3CCc4c([nH]c5ccccc45)C3)ccc2c1
InChIKey: WKXZOEAHOWJCTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 355.49, ALogP 5.1, HBA 2, HBD 1, PSA 31.92, QED 0.51
Compound (SMILES): CCOC(=O)c1cccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)c1
InChIKey: WLIOPFHPKLKOSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 1934 nM (pChEMBL 5.710000038146973)
Descriptors: MW 410.49, ALogP 5.46, HBA 6, HBD 1, PSA 76.74, QED 0.54
Compound (SMILES): c1ccc2c(CCCCN3CCc4c([nH]c5ccccc45)C3)ccnc2c1
InChIKey: ZVHBEVLGJGQNKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 355.49, ALogP 5.1, HBA 2, HBD 1, PSA 31.92, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)cc1
InChIKey: OWKTURPWBQBXJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 410.49, ALogP 5.46, HBA 6, HBD 1, PSA 76.74, QED 0.54
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CCN(CCc1ccc2ccccc2n1)C3
InChIKey: HCVJCBSIUZWNIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 345.42, ALogP 4.46, HBA 2, HBD 1, PSA 31.92, QED 0.59
Compound (SMILES): Cc1ccccc1-c1cc(O)c(Sc2ccccc2C(C)C)c(=O)o1
InChIKey: APPQMWKQFRWSJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 352.46, ALogP 5.6, HBA 4, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): Clc1cccc(N2CCN(CCCn3c4c(c5ccccc53)CCN(CCc3ccccn3)C4)CC2)c1
InChIKey: LHEHOKKOUQZWGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 514.12, ALogP 5.5, HBA 5, HBD 0, PSA 27.54, QED 0.31
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCN3CCc4c([nH]c5ccccc45)C3)CC2)c1
InChIKey: AGWOUMXKBMIRJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 442.53, ALogP 4.76, HBA 3, HBD 1, PSA 25.51, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BXGXJEMEYIJXSW-QGLCVQHVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for binding affinity towards kappa opioid receptor in guinea pig cerebellar membrane using [3H]bremazocine
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1631.06
Compound (SMILES): Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: RNLQIBCLLYYYFJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: WTJYDHGHZDHLQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using [3H]-5-CT in rat hypothalamus membranes
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.65, ALogP 4.74, HBA 5, HBD 0, PSA 53.09, QED 0.42
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: ABULGJVJGNYVCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using [3H]-5-CT in rat hypothalamus membranes
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.59, ALogP 4.34, HBA 4, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): c1ccc2nc(CCN3CCc4c([nH]c5ccccc45)C3)ccc2c1
InChIKey: CJBOQCANXATUMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 327.43, ALogP 4.32, HBA 2, HBD 1, PSA 31.92, QED 0.61
Compound (SMILES): c1ccc(Cn2c3c(c4ccccc42)CCN(CCc2ccccn2)C3)cc1
InChIKey: QHDUKKOEVFYFNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 367.5, ALogP 4.69, HBA 3, HBD 0, PSA 21.06, QED 0.51
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(O)c2)oc1=O
InChIKey: QXQYYOWFJAICOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 354.43, ALogP 4.99, HBA 5, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(CN2CCN(CCCN3CCc4c([nH]c5ccccc45)C3)CC2)cc1
InChIKey: NXFMXOKIVYLELN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.56, ALogP 4.75, HBA 3, HBD 1, PSA 25.51, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1.[Cl-]
InChIKey: CROWRBZZDULADT-ZNBLAKOKSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membranes
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 634.95, ALogP 8.34, HBA 6, HBD 1, PSA 88.82, QED 0.09
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(O)cc2)oc1=O
InChIKey: PSMFZJGARFLDCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 354.43, ALogP 4.99, HBA 5, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): c1ccc2c3c([nH]c2c1)CN(CCCc1ccncc1)CC3
InChIKey: LGZZWINDXDHJPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 291.4, ALogP 3.55, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): c1cncc(CCCN2CCc3c([nH]c4ccccc34)C2)c1
InChIKey: OPKWRJFGFHYVMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 291.4, ALogP 3.55, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CO)CCC[C@]21C
InChIKey: WSKGRAGZAQRSED-SLFFLAALSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) by mobility shift assay
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 286.46, ALogP 4.81, HBA 1, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccc(OC)cc2)S1.[Cl-]
InChIKey: HWEAOYMQYLERQA-AIHXPYQNSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membranes
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 655.97, ALogP 9.15, HBA 6, HBD 0, PSA 68.95, QED 0.08
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc21
InChIKey: MMCVENIYCFWXTF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested for binding affinity against glycine site of NMDA receptor using [3H]glycine as a radioligand.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.26, ALogP 1.58, HBA 5, HBD 2, PSA 97.09, QED 0.7
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCCN3CCc4c([nH]c5ccccc45)C3)CC2)cc1
InChIKey: LDFFNESLZJXVMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 500.64, ALogP 5.6, HBA 3, HBD 1, PSA 25.51, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)N1C(=O)c1ccccc1.[Cl-]
InChIKey: BNBMJJSMZNFFEX-RUKDTIIFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membranes
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 722, ALogP 8.75, HBA 6, HBD 1, PSA 109.13, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1.[Cl-]
InChIKey: CROWRBZZDULADT-VMXYRSAXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membranes
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 634.95, ALogP 8.34, HBA 6, HBD 1, PSA 88.82, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccc(OC)cc2)S1.[Cl-]
InChIKey: WXUXFDGELAUHCE-OZBLHQGLSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 698.99, ALogP 8.86, HBA 7, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CCN(CCCCc1ccncc1)C3
InChIKey: OHEFAVHDCYKXAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone was determined at 10 uM concentration.
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 323.42, ALogP 4.08, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): CCc1cccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)c1
InChIKey: PWYIIZLNUOZWEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 366.48, ALogP 5.85, HBA 4, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): Cc1cc(C)cc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)c1
InChIKey: PQLMBHNVFJYRDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.48, ALogP 5.9, HBA 4, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): O=C(NCc1ccn(-c2cc3nc(O)c(O)nc3cc2[N+](=O)[O-])c1)Nc1ccccc1
InChIKey: HYXRLESSUQXLHP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]glycine from NMDA receptor
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.39, ALogP 3.06, HBA 8, HBD 4, PSA 155.44, QED 0.29
Compound (SMILES): Clc1ccc2[nH]c3c(c2c1)CCN(CCc1ccncc1)C3
InChIKey: IECKPENINRJPEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 311.82, ALogP 3.82, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)N1C(C)=O.[Cl-]
InChIKey: LGJPAHLIEMKKRM-SWIBWIMJSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membranes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 659.93, ALogP 7.46, HBA 6, HBD 1, PSA 109.13, QED 0.09
Compound (SMILES): Clc1cccc(N2CCN(CCCn3c4c(c5ccccc53)CCN(CCCc3cccnc3)C4)CC2)c1
InChIKey: MYITWYAKEJQAFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 528.14, ALogP 5.89, HBA 5, HBD 0, PSA 27.54, QED 0.27
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(C(=O)O)cc2)oc1=O
InChIKey: LEGUEXHJORLUKZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 382.44, ALogP 4.99, HBA 5, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(Cl)c(Cl)c2)oc1=O
InChIKey: CWJYRKNPQDOXNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.32, ALogP 6.59, HBA 4, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)cc1
InChIKey: UQPJNOYPZHQCTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 368.45, ALogP 5.3, HBA 5, HBD 1, PSA 59.67, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCC[C@H]1C(=O)O[C@@H](CO)[C@@H]1OC(C)=O
InChIKey: ZUKHVOLIPVGCHQ-HSALFYBXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [20-3H]phorbol-12,13-dibutyrate (PDBU) binding to protein kinase C (alpha)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.53, ALogP 4.54, HBA 5, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): O=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2[nH]c1=O
InChIKey: GBWIZNYOJITVFI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards glycine binding site on NMDA receptor was determined in rat whole brain membrane using strychnine-insensitive [3H]Gly as radioligand
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 273.21, ALogP 0.31, HBA 6, HBD 2, PSA 126.68, QED 0.39
Compound (SMILES): COc1ccc(CCCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: JKIMMHVNXRAOAO-KRWDZBQOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 331.41, ALogP 2.36, HBA 5, HBD 3, PSA 70.95, QED 0.58
Compound (SMILES): CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 81700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1.[Cl-]
InChIKey: WFJOWZSLSGNVSS-XBPPRYKJSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 563.87, ALogP 7.85, HBA 5, HBD 0, PSA 59.72, QED 0.11
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChIKey: INVGWHRKADIJHF-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn7) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 > 83135 nM (pChEMBL 4.079999923706055)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37