lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C)S(=O)(=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: HQKVKAXMWHPLPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 462.66, ALogP 3.3, HBA 6, HBD 0, PSA 58.02, QED 0.57
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C)C(=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: PXILWZJVXHFFTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 426.61, ALogP 3.75, HBA 5, HBD 0, PSA 40.95, QED 0.64
Compound (SMILES): CCCCS(=O)(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: ZPNFRIUEGZMXEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.63, ALogP 2.92, HBA 6, HBD 0, PSA 58.02, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)o2)CC1.O=C(O)CCC(=O)O
InChIKey: TZANKNYGUYSYIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 383.49, ALogP 3.12, HBA 5, HBD 0, PSA 49.16, QED 0.77
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCCCC3)s2)CC1.O=C(O)CCC(=O)O
InChIKey: LUPHZHAIMACZFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 427.61, ALogP 4.48, HBA 5, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)o2)CC1.O=C(O)CCC(=O)O
InChIKey: GTLMJERAQSGCIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 411.55, ALogP 3.9, HBA 5, HBD 0, PSA 49.16, QED 0.69
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCc2ccc(C(=O)C(=O)N3CCOCC3)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: YDQIWOGOFHLYTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 468.6, ALogP 2.22, HBA 7, HBD 0, PSA 67.25, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C(=O)C3CCCCC3)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: KECJGCJGAFDTGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 494.72, ALogP 5.45, HBA 5, HBD 0, PSA 40.95, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN(C(=O)C3CCCCC3)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: YJLNTMJJJHHBIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.67, ALogP 4.67, HBA 5, HBD 0, PSA 40.95, QED 0.57
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CCCC3=O)c2)CC1.O=C(O)CCC(=O)O
InChIKey: IPFHHEWOJWIIGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 435.57, ALogP 3.84, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CNc3cc(=O)n(C)c(=O)n3C)c2)CC1.O=C(O)CCC(=O)O
InChIKey: TZQYAWNMBNTUKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 477.61, ALogP 2.81, HBA 8, HBD 1, PSA 71.74, QED 0.54
Compound (SMILES): CC1CC(=O)N(Cc2cccc(CN3CCN(c4ccccc4OC(C)C)CC3)c2)C(=O)C1.O=C(O)CCC(=O)O
InChIKey: JWRIOTRCMXABIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 449.6, ALogP 4.08, HBA 5, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1.O=C(O)CCC(=O)O
InChIKey: VAIZRFKMPLOLFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 469.59, ALogP 4.59, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): CC(=O)N(C)Cc1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1.O=C(O)CCC(=O)O
InChIKey: IRUXEUDOFDWIHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.55, ALogP 3.77, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CNS(C)(=O)=O)c2)CC1.O=C(O)CCC(=O)O
InChIKey: FKWJCBNFONBCFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.58, ALogP 2.85, HBA 5, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): CC(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: JDBYNMFTCJUDPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.55, ALogP 3.11, HBA 5, HBD 0, PSA 40.95, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)o2)CC1.O=C(O)CCC(=O)O
InChIKey: ZEVVBSGXWYOSDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 397.52, ALogP 3.51, HBA 5, HBD 0, PSA 49.16, QED 0.75
Compound (SMILES): CC(=O)NCc1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1.O=C(O)CCC(=O)O
InChIKey: LZZKXMMWLWVQQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.52, ALogP 3.43, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): O=C(O)CCC(=O)O.O=C1CCCCN1Cc1ccc(CN2CCN(c3cccc4ccoc34)CC2)s1
InChIKey: PMPLOSPNQINPEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 409.56, ALogP 4.33, HBA 5, HBD 0, PSA 39.93, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CCC3=O)c2)CC1.O=C(O)CCC(=O)O
InChIKey: YTMJDJROLNAKEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.54, ALogP 3.45, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): Cc1ccccc1N1CCN(Cc2ccc(C(O)c3ccccc3)cc2)CC1.O=C(O)CCC(=O)O
InChIKey: DGNJAISOHVBCBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 372.51, ALogP 4.4, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CNC(=O)c3ccccc3)c2)CC1.O=C(O)CCC(=O)O
InChIKey: HRAFWGNTNREJJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 443.59, ALogP 4.73, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.N
InChIKey: YBUZQVAUIARFJZ-UNOMMWNGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity for Cholecystokinin type B receptor using [125I]-BH-CCK-8 in rat cortex synaptosomes
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 977.11, ALogP 1.6, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CCCCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: SRHSAABKYJDBDV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity against Protein tyrosine phosphatase TCPTP.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 470.29, ALogP 4.71, HBA 2, HBD 4, PSA 115.06, QED 0.24
Compound (SMILES): O=c1nc(NO)c(CO)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: DJERGEPPASPBDG-XLPZGREQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 cells
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 353.22, ALogP -1.71, HBA 10, HBD 6, PSA 183.6, QED 0.25
Compound (SMILES): O=c1nc(NO)c(I)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: PQKOSAZYYLHUND-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 cells
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 449.09, ALogP -0.59, HBA 9, HBD 5, PSA 163.37, QED 0.22
Compound (SMILES): O=c1nc(NO)c(F)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: NLJQYFRLORVALI-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.19, ALogP -1.06, HBA 9, HBD 5, PSA 163.37, QED 0.33
Compound (SMILES): O=c1nc(NO)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: YKOWBJJOJNGCAD-SHYZEUOFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 cells
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 323.2, ALogP -1.2, HBA 9, HBD 5, PSA 163.37, QED 0.33
Compound (SMILES): O=c1nc(NO)c(Br)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: HUIOYHFHCHKBGF-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 cells
Measurement: Ki = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 402.09, ALogP -0.44, HBA 9, HBD 5, PSA 163.37, QED 0.32
Compound (SMILES): O=c1nc(NO)c(Cl)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: LPQTXABYZTYBDH-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 cells
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 357.64, ALogP -0.54, HBA 9, HBD 5, PSA 163.37, QED 0.34
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(SCCCC(=O)O)c1O
InChIKey: XWBXRICFTFJDSS-BJMVGYQFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.37, ALogP 1.75, HBA 6, HBD 3, PSA 133.64, QED 0.28
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(SCC(=O)O)c1O
InChIKey: PMVJTDWQYNWPQI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 290.3, ALogP 2.01, HBA 6, HBD 2, PSA 114.34, QED 0.63
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1
InChIKey: ZVDMTWWOKZXJOE-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 219.79 nM (pChEMBL 6.659999847412109)
Descriptors: MW 465.58, ALogP 1.45, HBA 5, HBD 4, PSA 128.38, QED 0.31
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)O)CC2)c1
InChIKey: SDOWUAKIKFBMQP-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 579.43 nM (pChEMBL 6.239999771118164)
Descriptors: MW 508.6, ALogP 2.34, HBA 5, HBD 4, PSA 153.65, QED 0.27
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)c1
InChIKey: UEBUXFJINJUMIY-RRPNLBNLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 130.02 nM (pChEMBL 6.889999866485596)
Descriptors: MW 556.64, ALogP 3.05, HBA 5, HBD 4, PSA 153.65, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2Cc3ccccc3C=C2C(=O)O)c1
InChIKey: XTBXNIPLQUKJMI-SANMLTNESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 4497.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 554.63, ALogP 3.48, HBA 5, HBD 4, PSA 153.65, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H](C(=O)O)C2)c1
InChIKey: TVGVPLHQLCBZRF-GMAHTHKFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 508.6, ALogP 2.34, HBA 5, HBD 4, PSA 153.65, QED 0.27
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC[C@@H]2C(=O)O)c1
InChIKey: GNANSBQAIRJZPA-XZOQPEGZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 508.6, ALogP 2.48, HBA 5, HBD 4, PSA 153.65, QED 0.27
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC[C@H](C(=O)O)C2)c(C(C)C)c1
InChIKey: APYYAMRNTXCSIO-HOFKKMOUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 584.78, ALogP 4.55, HBA 5, HBD 4, PSA 153.65, QED 0.22
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)O)c1
InChIKey: MGJWAWMDSFPXHX-VXKWHMMOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 15995.58 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.57, ALogP 2.09, HBA 5, HBD 4, PSA 153.65, QED 0.28
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CC(C(=O)O)=Cc3ccccc32)c1
InChIKey: SIIOVSIYCFQWOC-SANMLTNESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 30974.19 nM (pChEMBL 4.510000228881836)
Descriptors: MW 554.63, ALogP 3.53, HBA 5, HBD 4, PSA 153.65, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@H](NCC(S)C(N)CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: VGZDDFYZZJFSCX-VYBQALIZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 442.56, ALogP -1.66, HBA 8, HBD 7, PSA 201.91, QED 0.15
Compound (SMILES): NC(CCS(N)(=O)=O)C(S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: PWJMAUQVPJPRBA-FMPXUHTOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.56, ALogP -2.23, HBA 9, HBD 8, PSA 239.21, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)C(S)C(N)CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XAYLLDRUDUIGHS-ZGSDPWFJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.54, ALogP -2.13, HBA 8, HBD 7, PSA 218.98, QED 0.15
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(O)[C@H]2CCCN2C1=O
InChIKey: QXDWLOZJHHTTCF-CRLJADTFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human Melanocortin-4 receptor
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1036.25
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)C2(CCCC2)NC1=O
InChIKey: XATASKINOVYSLA-QKQXSSCFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human Melanocortin-4 receptor
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1048.26
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)C2(CCCCC2)NC1=O
InChIKey: FDLHDUZIGJCBAK-WRLVAQMBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human Melanocortin-4 receptor
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1062.29
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)C2(CC2)NC1=O
InChIKey: NEVVXMYOTHZJES-BYMRNIKTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist potency at human Melanocortin-3 receptor
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 1020.21
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: CZCIDYFBUVIGBB-KVVACOCFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human Melanocortin-4 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1096.3
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: JNEKRCCXHUFBPL-RBGSVQRDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human Melanocortin-4 receptor
Measurement: IC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 1034.23
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2C[C@@]3(C)CCCC[C@@]3(C)N2C1=O
InChIKey: KHGZKFBKKYRZCD-FFQWDCJVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human Melanocortin-4 receptor
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1116.38
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)N(C(=O)c2ccccc2)C(=O)N(C)[C@H](O)NC(=O)[C@@H](N)CSSCCNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ZNJBANIFTCTBBH-VGDGSBMUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1137.36
Compound (SMILES): C[C@@H]1NC(=O)N[C@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DUZUVYZQTYSAQK-SMWASMGWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1110.29
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@H](O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ICRWYWRNSMBPNB-XZIYXFDCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1197.41
Compound (SMILES): C[C@@H]1NC(=O)N(C)[C@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SEKPCRFTCJTKMS-CZNROWNISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1023.21
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)N[C@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AMSSXMFYNJXXDJ-HYJAQHSDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1124.31
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)N(C)[C@H](O)NC1=O
InChIKey: OZDREFLNGRGSTR-ATEMFORASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1034.23
Compound (SMILES): CC(C)=CCC/C(C)=C\CC/C(C)=C/COCP(=O)(O)CP(=O)(O)O
InChIKey: NQSFGDNIHNVCHW-KKYJLSSQSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibitory potency against rat liver microsomal squalene synthase
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 394.39, ALogP 4.79, HBA 3, HBD 3, PSA 104.06, QED 0.25
Compound (SMILES): CC(C)(C)NCC(O)CO/N=C1\CC2CCC1(C)C2(C)C.O=C(O)/C=C\C(=O)O
InChIKey: BJBSWMXVFAEEQQ-DBVCKXSISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 296.46, ALogP 2.95, HBA 4, HBD 2, PSA 53.85, QED 0.77
Compound (SMILES): CC(C)(C)NCC(O)CON=C1CCCCC1.O=C(O)/C=C\C(=O)O
InChIKey: ZJCDEPGGBBNVRH-BTJKTKAUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 242.36, ALogP 2.07, HBA 4, HBD 2, PSA 53.85, QED 0.73
Compound (SMILES): CC/C(C)=N\OCC(O)CNC(C)(C)C.O=C(O)/C=C\C(=O)O
InChIKey: QTRZHKYJBPTFMU-JKNKQJPMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 216.32, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.52
Compound (SMILES): CC(C)OCC(O)CNC(C)(C)C.O=C(O)/C=C\C(=O)O
InChIKey: BZSDYHKPTZSRPB-BTJKTKAUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 189.3, ALogP 1.16, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): CC(/C=C/c1ccccc1)=N\OCC(O)CNC(C)(C)C.O=C(O)/C=C\C(=O)O
InChIKey: XNNUMMFTHNLIDM-LBVCPAPMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 290.41, ALogP 2.84, HBA 4, HBD 2, PSA 53.85, QED 0.6
Compound (SMILES): CCC/C(C)=N\OCC(O)CNC(C)(C)C.O=C(O)/C=C\C(=O)O
InChIKey: RUGPOIUAAIYRNU-DSHZJHIISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 230.35, ALogP 1.93, HBA 4, HBD 2, PSA 53.85, QED 0.52
Compound (SMILES): CC(C)COCC(O)CNC(C)(C)C.O=C(O)/C=C\C(=O)O
InChIKey: ICKKTFPBDBSWGU-BTJKTKAUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 203.33, ALogP 1.41, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CC(C)CC(NC(=O)C(CC(=O)O)Cc1ccccc1)C(=O)O
InChIKey: NCSSMGXILSGJBE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: 50% Inhibitory potency against angiotensin I converting enzyme from mouse striatum.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.37, ALogP 1.94, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccccc1)NCCC(=O)O)C(=O)O
InChIKey: UVYVUYQSYUDFDH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: 50% Inhibitory potency against angiotensin I converting enzyme from mouse striatum.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.42, ALogP 1.28, HBA 4, HBD 4, PSA 115.73, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@@H](O)[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-MAAJBBKLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-GYJOZPATSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-ZJQIPYTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-RAJZJHGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-LSANMVLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@H](O)C/C=C/[C@@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-ZZEHBAPTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: RYHITPRHAAWYLY-LAJGZZDBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 555.68, ALogP 1.49, HBA 5, HBD 4, PSA 147.62, QED 0.27
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@H](O)C/C=C/[C@@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-BJMUYUMPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)O[C@H](CO)Cc1ccccc1
InChIKey: VLEBVIXAWMWDMY-KVMIIFOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 547.69, ALogP 3.55, HBA 7, HBD 5, PSA 133.24, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)OCCc1ccccc1
InChIKey: FWZKNXOQDVISEU-JKROCSJBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 517.67, ALogP 4.19, HBA 6, HBD 4, PSA 113.01, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)O[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DCJFBZIBSWVDCC-ZJQIPYTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 560.69, ALogP 3.05, HBA 7, HBD 5, PSA 156.1, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: UCHJCPCIOFYUCC-BLFUYLKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 546.71, ALogP 3.13, HBA 6, HBD 6, PSA 136.04, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@@H](O)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-PFTLFKNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-RUGFHNIFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-JKROCSJBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1
InChIKey: RDLPVSKMFDYCOR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(F)(F)C(O)C1OP(=O)(O)O
InChIKey: JEHSVQICCQDKLQ-UHFFFAOYSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14573
Assay: Compound was evaluated for its effective dose to inhibit the calcium release as a measure of affinity for Ins(1,4,5)P3 receptor
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 440.07, ALogP -2.21, HBA 8, HBD 8, PSA 240.74, QED 0.2
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1=O
InChIKey: YXSHAUMNJBEKLS-ROUUACIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa determined in Vitro
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 554.63, ALogP -0.89, HBA 8, HBD 6, PSA 221.08, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)O
InChIKey: FNERQDASDNXFMT-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa determined in Vitro
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.59, ALogP -0.68, HBA 6, HBD 6, PSA 194.78, QED 0.12
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCN1C
InChIKey: PMRIBROJBCQKRW-ZVBMGDMTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity 
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 326.35, ALogP -1.35, HBA 6, HBD 3, PSA 125.2, QED 0.59
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CSC(=N)NCCC[C@@H](N)C(=O)O
InChIKey: NGVMVBQRKZPFLB-RXMQYKEDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 205.28, ALogP 0.07, HBA 4, HBD 4, PSA 99.2, QED 0.29
Compound (SMILES): NC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
InChIKey: RHUZQIJSAKZPDO-UHFFFAOYSA-N
Target: Type 1 InsP3 receptor isoform S2 (SINGLE PROTEIN), Sus scrofa
UniProt: P79248
Assay: Binding affinity against IP3 receptor in pig cerebellar membranes at a pH of 7.6 using [3H]Ins(1,4,5)P3 as the radioligand.
Measurement: IC50 = 5652 nM (pChEMBL 5.25)
Descriptors: MW 419.11, ALogP -3.52, HBA 9, HBD 9, PSA 266.76, QED 0.19
Compound (SMILES): CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H](Cn2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HQXDQVBDUIILNZ-VKISENBKSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Inhibition of Escherichia coli K12 methionyl tRNA synthetase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 412.47, ALogP -1.48, HBA 12, HBD 4, PSA 171.63, QED 0.37
Compound (SMILES): Cc1ccc(Nc2nccc(-c3ccnc(N4CCN(CCN)CC4)c3)n2)cc1Cl
InChIKey: RHOOHUMOHVIXEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Binding affinity to Vps34 (unknown origin) assessed as dissociation constant
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 423.95, ALogP 3.32, HBA 7, HBD 2, PSA 83.2, QED 0.63
Compound (SMILES): O=C(O)O
InChIKey: BVKZGUZCCUSVTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 62.02, ALogP 0.22, HBA 1, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: NRLBNECCSXRCMS-CXYUPCIPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 6.98 nM (pChEMBL 8.15999984741211)
Descriptors: MW 455.5, ALogP 5.28, HBA 4, HBD 3, PSA 82.69, QED 0.41
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@H](O)C[C@H](O)CC(=O)O
InChIKey: GQOQQDINYJTQDY-GOHIESPPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 456.49, ALogP 4.68, HBA 5, HBD 3, PSA 95.58, QED 0.43
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@H](O)C[C@@H](O)CC(=O)O
InChIKey: GQOQQDINYJTQDY-LBNTZDJNSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 456.49, ALogP 4.68, HBA 5, HBD 3, PSA 95.58, QED 0.43
Compound (SMILES): O=NO
InChIKey: IOVCWXUNBOPUCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli
Measurement: Ki = 63000000 nM (pChEMBL 1.2000000476837158)
Descriptors: MW 47.01, ALogP 0.14, HBA 2, HBD 1, PSA 49.66, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO[PH](O)(O)O)cc1
InChIKey: LCRADRCUDVEFGB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.47, ALogP 2.62, HBA 6, HBD 5, PSA 116.17, QED 0.25
Compound (SMILES): O=S(O)O
InChIKey: LSNNMFCWUKXFEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibitory activity against mouse carbonic anhydrase XIII expressed in Escherichia coli TOP 10
Measurement: Ki = 75500000 nM (pChEMBL 1.1200000047683716)
Descriptors: MW 82.08, ALogP -0.32, HBA 1, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): N#CO
InChIKey: XLJMAIOERFSOGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 43.03, ALogP -0.16, HBA 2, HBD 1, PSA 44.02, QED 0.38
Compound (SMILES): CCN1/C(=C/C=C/C2N(CCCCCC(=O)NCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc54)CC3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: CLFCFFSQWDESLM-ZFUKADQNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay
Measurement: Kd = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 1083.34
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(Br)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: DQVYAZUDRQNWCL-JFDWIMJISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 559.45, ALogP 1.15, HBA 8, HBD 5, PSA 162.26, QED 0.27
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(CCc2ccccc2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: VUPBNIGOBAKZIX-LUQFTUDASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 584.71, ALogP 2.17, HBA 8, HBD 5, PSA 162.26, QED 0.23
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: QJPHNDJWAXNTPW-QFDSZWTGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 480.56, ALogP 0.39, HBA 8, HBD 5, PSA 162.26, QED 0.3
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](Oc1ccccc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: QJPHNDJWAXNTPW-AMQFHODYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.56, ALogP 0.39, HBA 8, HBD 5, PSA 162.26, QED 0.3
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: MIRYZSRLLJOGGT-TYLVMCJZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 514.58, ALogP 0.23, HBA 8, HBD 6, PSA 165.42, QED 0.26
Compound (SMILES): COC(=O)/C=C/c1ccc(O[C@@H](C(=O)NC(=O)[C@@H](C)C(C)C)[C@H](O)[C@@H](O)[C@@H](O)C(=O)NC(=O)[C@@H](C)C(C)C)cc1
InChIKey: NKJBMXWSEUUZIR-FGEBYAIDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 564.63, ALogP 0.57, HBA 10, HBD 5, PSA 188.56, QED 0.17
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(-c2nccs2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: ZTFIVHPCQBGGPZ-UHCOOQJHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 563.67, ALogP 1.51, HBA 10, HBD 5, PSA 175.15, QED 0.26
Compound (SMILES): CCO[C@@H](C(=O)NC(=O)[C@@H](C)C(C)C)[C@H](O)[C@@H](O)[C@@H](O)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: SEVHZENTOZCMOS-KPRKPIBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 432.51, ALogP -0.66, HBA 8, HBD 5, PSA 162.26, QED 0.29
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(C2=C(O)C(=O)CCC2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: IXWGICLYPDYNRP-BFDWOWDRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 590.67, ALogP 1.41, HBA 10, HBD 6, PSA 199.56, QED 0.21
Compound (SMILES): O=C(NC1c2ccccc2C[C@@H]1O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: IXTOIBYLCNBZPK-IVOYZJQRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 548.59, ALogP 0.07, HBA 8, HBD 7, PSA 168.58, QED 0.2
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(-c2ccccn2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: NZJYBQLQEXGDPZ-PMIQEXSYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 557.64, ALogP 1.45, HBA 9, HBD 5, PSA 175.15, QED 0.26
Compound (SMILES): CSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O
InChIKey: PLIGEAXYYNDCDB-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 295.37, ALogP -0.36, HBA 7, HBD 5, PSA 120.08, QED 0.52