lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC
InChIKey: AZMVGFZDGMMMJI-YKMUQIPPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 774.91, ALogP 2.21, HBA 9, HBD 9, PSA 265.35, QED 0.09
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NC(C)C)[C@H](C)CC
InChIKey: GVUVNPKKNZINKS-CEZNVEGPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 542.76, ALogP 3.26, HBA 6, HBD 5, PSA 145.86, QED 0.21
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCCC(C)C)[C@H](C)CC
InChIKey: RLSZPUIXDYGDNR-PEADLTECSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 570.82, ALogP 3.9, HBA 6, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC
InChIKey: SGLHSUCMCBCMGE-TUIVHCQHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 673.85, ALogP 3.64, HBA 7, HBD 7, PSA 198.95, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1
InChIKey: YSIBIWDZONWTAW-IRSSOGQRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 653.91, ALogP 3.11, HBA 8, HBD 5, PSA 158.33, QED 0.16
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCCCCCCO)[C@H](C)CC
InChIKey: CXGCHEZFTWDLBA-IJOAEDOZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of onversion of hemoglobin by commercially purchased bovine spleen Cathepsin D.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 600.84, ALogP 3.41, HBA 7, HBD 6, PSA 166.09, QED 0.12
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N(C)CC(C)C)[C@H](C)CC
InChIKey: PXEPJAOGMFSTFB-PEADLTECSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 570.82, ALogP 3.85, HBA 6, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](c2cn(C)c3ccccc3c2=O)NC1=O
InChIKey: MBUPURNAOZZFIU-XFOPQCFPSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Tested for Histone deacetylase enzyme inhibition assay using Eimeria tenella extract
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 621.78, ALogP 3.04, HBA 7, HBD 3, PSA 146.68, QED 0.35
Compound (SMILES): CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1cnc(C)nc1N)[C@@H](C)CC
InChIKey: KFDDSLXXEXBNTO-NLVSJJSZSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 744.91, ALogP 5.11, HBA 9, HBD 6, PSA 205.86, QED 0.09
Compound (SMILES): CCCn1cc([C@@H]2NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]3CCCCN3C(=O)[C@H]([C@H](C)CC)NC2=O)c(=O)c2ccccc21
InChIKey: QCAGJJVUDIGMDW-NAYSKJGCSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Tested for Histone deacetylase enzyme inhibition assay using Eimeria tenella extract
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 649.83, ALogP 3.91, HBA 7, HBD 3, PSA 146.68, QED 0.3
Compound (SMILES): CC[C@@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1Cc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)ccc2[C@@H](Cc2ccc(O)cc2)C1=O
InChIKey: HDBJENHVXLDKJI-SZOGRDGFSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for Angiotensin II receptor type 2 using [125I]- Ang II in pig uterus myometrium
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1035.17
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)cc1
InChIKey: DZZGWIOPCRAELG-ZSLSYWIWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 897, ALogP 0.23, HBA 11, HBD 11, PSA 322, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: XUMJJSAQQCTKAO-HZVVOHTCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) of rat cerebellum
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 924.11, ALogP 4.17, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DHRNHNAPGPSYGB-KIGKRTBVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) of rat cerebellum
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 848.01, ALogP 2.58, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: FFHBVWCUKLBZIM-ISNUVAIJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) of rat cerebellum
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 839.9, ALogP -0.27, HBA 10, HBD 11, PSA 330.97, QED 0.06
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DHRNHNAPGPSYGB-JAMUSYCNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) of rat cerebellum
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 848.01, ALogP 2.58, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HIMUEQQIDWTVOU-CXDMSSIXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) of rat cerebellum
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 836.99, ALogP 0.7, HBA 9, HBD 10, PSA 299.46, QED 0.06
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnccn2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: JDTSWTCDRKKTPI-LAYNIGNVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human somatostatin receptor type 4
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1639.89
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2cnccn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: BUGNDGJWDYBQHT-HQENSKJBSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human somatostatin receptor type 4
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1639.89
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=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](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-IKUHZTFSSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human somatostatin receptor type 4
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1637.91
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC(=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](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DWTUVBZITHQYDR-FDBSQBIVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human somatostatin receptor type 4
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1560.83
Compound (SMILES): CC[C@@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1Cc2cccc(NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)c2N[C@@H](Cc2ccc(O)cc2)C1=O
InChIKey: IIDXHYWHUIOPIA-FDVGCMLVSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from angiotensin II receptor type 2 in pig uterus myometrium
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1149.32
Compound (SMILES): CC[C@@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1Cc2cccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)c2N[C@@H](Cc2ccc(O)cc2)C1=O
InChIKey: KTUBTCMWLDTEHO-AVXDUAIISA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from angiotensin II receptor type 2 in pig uterus myometrium
Measurement: Ki = 117.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1050.19
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2cnccn2)NC(=O)[C@@H]([C@H](C)O)NC(=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](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PBGRXJRISCBKBH-LBCVQTNTSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human somatostatin receptor type 4
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1639.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: MGEMHLQTRQZQKM-ZRUDDMCFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC in presence of ATP
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 923.06, ALogP 1.15, HBA 13, HBD 11, PSA 321.52, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccc(C)cc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)OC
InChIKey: BZCORVKMPCMYEF-STXTTYQKSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibition of complement C3
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1602.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)OC
InChIKey: ONZALKRWJBRGHJ-VJHZTZQRSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibition of complement C3
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1602.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccc(F)cc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)OC
InChIKey: LNBPPCFNDRANJB-OBYVLMSWSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibition of complement C3
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1606.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NCC(CCCCN)NC(=O)CNC(=O)C(CNCCN)CNCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DMDCNLGMRLTMHD-PLXGHWBHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-NT from human NTS1R expressed in HT29 cells
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1018.32
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(CC(=O)NCCCCCCNC(=O)CCSSCCNC(=O)C(CCCCNC(=O)CCCCC3SCC4NC(=O)NC43)NC(=O)c3ccc(N=[N+]=[N-])cc3)c3ccccc23)NC1=O
InChIKey: BLAMCUPCCCLUKP-ZEXHZIRZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of flag tagged HDAC3 in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1412.86
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CCCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1cn(OC)c2ccccc12)[C@H](C)CC)C(=O)O
InChIKey: WGYDJUMLABBZSI-VWIQTCEGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of flag-tagged HDAC4 by Biomol assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 641.81, ALogP 2.98, HBA 8, HBD 4, PSA 173.06, QED 0.18
Compound (SMILES): CC(O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DJUZHNZMVHIRPJ-CDFSJCEMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): C#CC(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HDHDZFOKOBYFND-DEVJFJGASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor from rat brain membranes using [3H]8-cyclopentyl-1,3-dipropylxanthine (DPCPX) 
Measurement: Ki = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 291.27, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): CCNC(O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5cc(C)on5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VVZNAPTWUAYRHJ-BUPJLPLLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed in CHO cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 589.59, ALogP 0.11, HBA 14, HBD 7, PSA 238.88, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=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)OC
InChIKey: SVSJNSUODBXQIG-RCNKGVCCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig brain membranes using 1 nM of (-)-[3H]ethylketazocine as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 995.2, ALogP -2.05, HBA 13, HBD 15, PSA 400.05, QED 0.02
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIKey: RLMLFADXHJLPSQ-QKCBWMAHSA-N
Target: Inositol phosphorylceramide synthase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O13332
Assay: Inhibition of Candida albicans inositol phosphorylceramide synthase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1101.44
Compound (SMILES): C=C([C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)CC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: FZFMUAZXNFWNCL-NHHPSZOVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonistic activity against Bradykinin receptor B2 of guinea pig ileum longitudinal smooth muscle.
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1145.4
Compound (SMILES): CCCOc1c(OC)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O
InChIKey: NZWPFJNQOZFEDT-QZTJIDSGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced rabbit platelet aggregation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.58, ALogP 4.51, HBA 8, HBD 0, PSA 89.52, QED 0.49
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)C1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)C[C@H](C)C1CCCCC1)[C@@H](C)O
InChIKey: UIBNVVULAWNCBI-UJUTWIMKSA-N
Target: HLA class II histocompatibility antigen, DR beta 3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P79483
Assay: Ability to compete for binding to Class II MHC using ELISA assay.
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 812.02, ALogP 1.5, HBA 9, HBD 7, PSA 240.57, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC#Cc1ccc(C(=O)NCC#Cc2ccc(C(=O)N[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)cc2)cc1)[C@@H](C)O
InChIKey: VOSNXWCQZKQJOK-KGJSJPFOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Dissociation binding constant for Syk tandem SH2 domain
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1474.42
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC#Cc1ccc(C(=O)NCC(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)cc1)[C@@H](C)O
InChIKey: CUIMMWZEXBOXRX-YIBBQWLCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Dissociation binding constant for Syk tandem SH2 domain
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1431.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: UTAIMHMEFWMDBI-HVVAZQHLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Dissociation binding constant for Syk tandem SH2 domain
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1481.44
Compound (SMILES): CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: XADPPDMHSMASPD-PKTZIBPZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.59, ALogP 2.61, HBA 5, HBD 4, PSA 126.31, QED 0.32
Compound (SMILES): CCCCNC(=O)C(=O)[C@H](CC(C)C)NC(=O)C1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3
InChIKey: RCMCRBZNHOYTQA-ZENAZSQFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 509.63, ALogP 1.41, HBA 7, HBD 2, PSA 131.11, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3[nH]nc(C(N)=O)c3CC4)c2)CC1
InChIKey: LEBAFGAECYWBLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.47, ALogP 2.46, HBA 8, HBD 3, PSA 125.29, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCF)CC4)c2)CC1
InChIKey: VPWDLLHGBJTELF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.52, ALogP 2.9, HBA 9, HBD 2, PSA 114.43, QED 0.45
Compound (SMILES): CCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: GQHQUZYTXNFEHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.53, ALogP 2.95, HBA 9, HBD 2, PSA 114.43, QED 0.51
Compound (SMILES): COCCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: ALDLYIYZAMAOJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.55, ALogP 2.58, HBA 10, HBD 2, PSA 123.66, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCCl)CC4)c2)CC1
InChIKey: OCPMRHZHACWECI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.97, ALogP 3.17, HBA 9, HBD 2, PSA 114.43, QED 0.43
Compound (SMILES): C=Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: IWNBRVJHAXKTLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Inhibition of NEK6
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 514.51, ALogP 3.03, HBA 9, HBD 2, PSA 114.43, QED 0.52
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)[C@@H](C)CC)C(C)C)N1CCC(Cc2ccccc2)C1=O
InChIKey: KIXQRCRIBOFAHT-GQGRLGCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 705.99, ALogP 5.43, HBA 6, HBD 4, PSA 140.73, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1
InChIKey: OBEBMOZTYJHEGE-SPHUHDBCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of binding to Endothelin B receptor of rat cerebellar membranes.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 937.15, ALogP 3.61, HBA 9, HBD 9, PSA 270.78, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1
InChIKey: FZNPXBBDYXQYLN-KFYDKIFBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of binding to Endothelin B receptor of rat cerebellar membranes.
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 937.15, ALogP 3.61, HBA 9, HBD 9, PSA 270.78, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GKTACTKOCSBPJR-KUIIPSLPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of binding to Endothelin B receptor of rat cerebellar membranes.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 938.14, ALogP 4.51, HBA 8, HBD 8, PSA 256.2, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(c1ccccc1)c1ccccc1)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: KZRQNWOEVPOLQO-KUIIPSLPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of binding to Endothelin B receptor of rat cerebellar membranes.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 938.14, ALogP 4.51, HBA 8, HBD 8, PSA 256.2, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)CNC(=O)[C@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC
InChIKey: HYKBICDYDPTWDJ-SLICBABFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of binding to Endothelin B receptor of rat cerebellar membranes.
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 937.15, ALogP 3.61, HBA 9, HBD 9, PSA 270.78, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)CNC(=O)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)[C@H](C)CC
InChIKey: CGCBRXFRVJPFHT-MDVOOFEXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of binding to Endothelin B receptor of rat cerebellar membranes.
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 937.15, ALogP 3.61, HBA 9, HBD 9, PSA 270.78, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)NCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1
InChIKey: YHLPUFACGFCANE-KFYDKIFBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of binding to Endothelin B receptor of rat cerebellar membranes.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 937.15, ALogP 3.61, HBA 9, HBD 9, PSA 270.78, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZLLZUVCWXGJJGJ-KUIIPSLPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of binding to Endothelin B receptor of rat cerebellar membranes.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 938.14, ALogP 4.51, HBA 8, HBD 8, PSA 256.2, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: UFAYTJZYHSQRAW-KUIIPSLPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of binding to Endothelin B receptor of rat cerebellar membranes.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 938.14, ALogP 4.51, HBA 8, HBD 8, PSA 256.2, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FLYYNGHZBWJEHS-DHTODDSISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Inhibition of radioligand [3H]AVP binding to V2 receptor in bovine kidney inner medulla membrane
Measurement: Kd = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1061.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C(=O)Cc2ccccc2)NC1=O
InChIKey: ONHTZJLXGIZPCI-SRHNDFAOSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 582.74, ALogP 2.62, HBA 6, HBD 3, PSA 141.75, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](c2cn(CC)c3ccccc3c2=O)NC1=O
InChIKey: QIRFIQOIPIMCJZ-SHUILBLCSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 635.81, ALogP 3.52, HBA 7, HBD 3, PSA 146.68, QED 0.32
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](c2cn(OC)c3ccccc3c2=O)NC1=O
InChIKey: IEVZGTIIJVLPRE-YVHAWAGASA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Tested for Histone deacetylase enzyme inhibition assay using Eimeria tenella extract
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 637.78, ALogP 2.56, HBA 8, HBD 3, PSA 155.91, QED 0.32
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(CC(=O)O)c3ccccc23)NC1=O
InChIKey: SOGXSPMNYVWNRR-FTXZBAAWSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 651.81, ALogP 3.09, HBA 7, HBD 4, PSA 166.91, QED 0.24
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)Cc2ccccc2)NC1=O
InChIKey: LPLNOQJRDCBMJX-CLFZCTPNSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 596.77, ALogP 3.01, HBA 6, HBD 3, PSA 141.75, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)C(C)(C)C)NC1=O
InChIKey: MUZSIPXZOGAVSZ-LPXUDWAYSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 562.75, ALogP 2.82, HBA 6, HBD 3, PSA 141.75, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](c2cnc3ccccc3c2N2CCCCC2)NC1=O
InChIKey: JPJYOPNEGMWFJL-RVNUKJHSSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 674.89, ALogP 4.72, HBA 7, HBD 3, PSA 140.81, QED 0.29
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](c2cnc3ccccc3c2Cl)NC1=O
InChIKey: JMMPUTVKLCAIID-LAFGWOFKSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 626.2, ALogP 4.39, HBA 6, HBD 3, PSA 137.57, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC1=O
InChIKey: RZIVQAPDZCRFHM-GMFLJSBRSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 607.8, ALogP 3.55, HBA 6, HBD 3, PSA 129.61, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(N)=O
InChIKey: GOGYOJLEICLZPO-IIFQFWMTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity for p56 Lck tyrosine kinase SH2 domain and Ac-pTyr-Glu-Glu-Ile-amide.
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 690.75, ALogP -0.85, HBA 9, HBD 8, PSA 274.63, QED 0.09
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VVIYTKUUQHJMTQ-FXSKREIISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 569.87, ALogP 7.62, HBA 3, HBD 3, PSA 86.63, QED 0.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@H](C)CC)[C@H](C)CC
InChIKey: POYLSUREGUKHOD-BVUYPQBNSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Inhibition of recombinant human corticotropin releasing factor receptor 2 beta (CRF2beta) assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine as radioligand
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 3581.24
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@H](C)CC)[C@H](C)CC)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: BYXIIQICFOHBMN-BICBBIRHSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Inhibition of recombinant human corticotropin releasing factor receptor 2 beta (CRF2beta) assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine as radioligand
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 3594.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@H](C)CC)[C@H](C)CC)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O
InChIKey: HPYIIXJJVYSMCV-MMXCLQGXSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Inhibition of recombinant human corticotropin releasing factor receptor 2 beta (CRF2beta) assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine as radioligand
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 3563.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@H](C)CC)[C@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O
InChIKey: CJCOVJOOLONIPG-ULKLKXEZSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Inhibition of recombinant human corticotropin releasing factor receptor 2 beta (CRF2beta) assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 3485.1
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)c1ccccc1
InChIKey: NRYHNFJZVXIWQC-UKIQKLBQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 472.61, ALogP 3.14, HBA 5, HBD 5, PSA 115.73, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](S)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIKey: UOXNFAVZGOZSKT-STECZYCISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 410.54, ALogP 1.99, HBA 5, HBD 5, PSA 115.73, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIKey: DYLYXTDDXPNHHM-OZSYNXCXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.57, ALogP 2.72, HBA 4, HBD 3, PSA 86.71, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)COCCOCCNC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: WJTNUAPHJUPOEL-LDJOPDBLSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: In vitro ability to displace [125 I]CGRP from Calcitonin gene-related peptide type receptor at 4 degrees Celsius in rabbit porcine c+i
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 3188.64
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=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](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-QYXZBPAHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-2 receptor expressed on CHO cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1637.91
Compound (SMILES): C[C@H](O)[C@@H](NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: FJFHRLOYVRDSRR-QKOIMYGBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.59, ALogP 3.56, HBA 6, HBD 5, PSA 162.26, QED 0.18
Compound (SMILES): Cl.O=C1Nc2ccc(-c3cccnc3)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: FIGCSMLMEFLPMM-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 472.14, ALogP 5.47, HBA 3, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=Cc1cc(Br)c(O)c(Br)c1)C(=O)N2
InChIKey: XGIIRMLBZISRPR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 453.09, ALogP 4.2, HBA 4, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): Cl.Nc1nc(-c2ccc3c(c2)C(=Cc2cc(Br)c(O)c(Br)c2)C(=O)N3)cs1
InChIKey: UBABNUZHWFXYNS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Evaluated for the binding affinity towards vasopressin (V2) receptor in rat kidney membrane using [3H]AVP as radioligand
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 493.18, ALogP 5.12, HBA 5, HBD 3, PSA 88.24, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(CCc4ccncc4)c32)cc1
InChIKey: YMXPTERDVSXRPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.48, ALogP 2.28, HBA 6, HBD 3, PSA 126.54, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC=C2C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: LTYGAJVXAFJKSY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 372.43, ALogP 2.35, HBA 6, HBD 3, PSA 114.18, QED 0.61
Compound (SMILES): O=C1Nc2ccccc2/C1=C/Nc1ccc(-n2cncn2)cc1
InChIKey: KMHXVUCYJPXSIV-DHDCSXOGSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf1 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.32, ALogP 2.67, HBA 5, HBD 2, PSA 71.84, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2/C1=C/Nc1ccc2[nH]c(=O)[nH]c2c1
InChIKey: WPAUHINVDSQAEQ-FLIBITNWSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf1 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 2.26, HBA 3, HBD 4, PSA 89.78, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UGKCASUMDGHTLI-UVTDQMKNSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf1 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP 2.46, HBA 4, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C2\C(=O)Nc3ccccc32)c1
InChIKey: KCVNXJLUFNZAMY-LCYFTJDESA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf1 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 1.74, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): COc1ccc(Nc2ncc(-c3ccccc3)o2)cc1OC.Cl
InChIKey: CKZWKYHFXVABMB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 296.33, ALogP 4.1, HBA 5, HBD 1, PSA 56.52, QED 0.77
Compound (SMILES): Cl.N#Cc1cccc(Nc2ncc(-c3ccccc3)o2)c1
InChIKey: UMRCHWHZJBYWLH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 1031.2 nM (pChEMBL 5.989999771118164)
Descriptors: MW 261.28, ALogP 3.96, HBA 4, HBD 1, PSA 61.85, QED 0.77
Compound (SMILES): COc1ccccc1Nc1ncc(-c2ccccc2)o1.Cl
InChIKey: IHXLWHUWFVFLCY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 1031.2 nM (pChEMBL 5.989999771118164)
Descriptors: MW 266.3, ALogP 4.09, HBA 4, HBD 1, PSA 47.29, QED 0.77
Compound (SMILES): O=S(=O)(CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)c1ccccc1
InChIKey: MTHDVQYDQJZAFB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 643.14, ALogP 7.57, HBA 8, HBD 2, PSA 106.35, QED 0.13
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CCN)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: ZNQRTKUBYISFTI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.39, ALogP 0.12, HBA 10, HBD 3, PSA 156.92, QED 0.41
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCNCC3)c21.O=C(O)C(F)(F)F
InChIKey: JZMFBTBVTPAGEQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC3CCNCC3)c21.O=C(O)C(F)(F)F
InChIKey: KKMDOYLDYOJWIA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.47, ALogP 1.34, HBA 10, HBD 3, PSA 137.14, QED 0.54
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC[C@@H](O)CO)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: JVAPIYLPNKDKAQ-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.97, ALogP 3.71, HBA 8, HBD 3, PSA 119.83, QED 0.33
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: OPJOIUDMJCRLNO-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 kinase domain expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 558.63, ALogP 6.07, HBA 7, HBD 1, PSA 82.61, QED 0.28
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: FCJBLTLQBCHRIE-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 kinase domain expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 525.07, ALogP 5.7, HBA 7, HBD 1, PSA 82.61, QED 0.32