lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)CC(C)C)C1=O.Cl
InChIKey: RGTDVHRSMIRJRX-ACMTZBLWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 327.38, ALogP -0.44, HBA 6, HBD 2, PSA 118.8, QED 0.48
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1
InChIKey: OLNMZHAKEQTRPW-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 472.52, ALogP 2.37, HBA 7, HBD 4, PSA 152.69, QED 0.35
Compound (SMILES): CCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1
InChIKey: BYKXWUVZFQIAHX-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 486.55, ALogP 2.76, HBA 7, HBD 4, PSA 152.69, QED 0.32
Compound (SMILES): C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1
InChIKey: SUBVPGRHSNCYAQ-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 484.53, ALogP 2.53, HBA 7, HBD 4, PSA 152.69, QED 0.3
Compound (SMILES): CCN1CC(=O)N2[C@@H](c3ccccc3Br)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: LBLTUIPDXNIWQO-NQIIRXRSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 1.5 hrs by fluorescent polarization assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 438.33, ALogP 3.64, HBA 2, HBD 1, PSA 56.41, QED 0.66
Compound (SMILES): CCN1CC(=O)N2[C@@H](c3ccccc3Br)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: LBLTUIPDXNIWQO-RXVVDRJESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 1.5 hrs by fluorescent polarization assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 438.33, ALogP 3.64, HBA 2, HBD 1, PSA 56.41, QED 0.66
Compound (SMILES): CCN1CC(=O)N2[C@H](c3ccccc3Br)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: LBLTUIPDXNIWQO-GHTZIAJQSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 1.5 hrs by fluorescent polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.33, ALogP 3.64, HBA 2, HBD 1, PSA 56.41, QED 0.66
Compound (SMILES): CCCCN1CC(=O)N2[C@H](c3ccccc3Br)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: CVBFMUUIINJHRK-NFBKMPQASA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 1.5 hrs by fluorescent polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 466.38, ALogP 4.42, HBA 2, HBD 1, PSA 56.41, QED 0.62
Compound (SMILES): CC(C)CC(=O)c1c(O)cc2oc3c(C(=O)CC(C)C)c(O)cc(O)c3c2c1O
InChIKey: NSJHIYMKOLGKSR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig kidney fructose-1,6-bisphosphatase expressed in Escherichia coli BL21 (DE3) assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase/glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.43, ALogP 4.87, HBA 7, HBD 4, PSA 128.2, QED 0.43
Compound (SMILES): CCC(C)C(=O)c1c(O)cc2oc3c(C(=O)C(C)CC)c(O)cc(O)c3c2c1O
InChIKey: FOVPRACMJLBLEN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig kidney fructose-1,6-bisphosphatase expressed in Escherichia coli BL21 (DE3) assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase/glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.43, ALogP 4.87, HBA 7, HBD 4, PSA 128.2, QED 0.43
Compound (SMILES): CCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)[C@H](C)CC)C1=O.Cl
InChIKey: WOIPVDXSRJEFDP-TXRPFBSWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 327.38, ALogP -0.44, HBA 6, HBD 2, PSA 118.8, QED 0.48
Compound (SMILES): CCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C1=O.Cl
InChIKey: VWMONBMBMDDFAT-IODNYQNNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 361.4, ALogP -0.25, HBA 6, HBD 2, PSA 118.8, QED 0.51
Compound (SMILES): CCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)Cc2c[nH]cn2)C1=O.Cl
InChIKey: WSFGRRPEMRAMLX-ACMTZBLWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 351.36, ALogP -1.52, HBA 7, HBD 3, PSA 147.48, QED 0.4
Compound (SMILES): CCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)CCSC)C1=O.Cl
InChIKey: PVANSEYJGCZYBH-IYPAPVHQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 345.42, ALogP -0.74, HBA 7, HBD 2, PSA 118.8, QED 0.44
Compound (SMILES): CCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O.Cl
InChIKey: RWKQTDDZSNMAPJ-DMLYUBSXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 400.44, ALogP 0.23, HBA 6, HBD 3, PSA 134.59, QED 0.45
Compound (SMILES): Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: IDXSBDMSYRZLIU-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 490.51, ALogP 2.32, HBA 7, HBD 4, PSA 152.69, QED 0.32
Compound (SMILES): Cc1nc2ccc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: PQDODGYVNZOBOU-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 488.52, ALogP 1.34, HBA 8, HBD 5, PSA 172.92, QED 0.27
Compound (SMILES): Cc1nc2ccc(CN(CCCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: UGTDJDQIIPPMJE-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 502.55, ALogP 1.73, HBA 8, HBD 5, PSA 172.92, QED 0.25
Compound (SMILES): Cc1nc2ccc(CN(CC#N)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: FPTVCEGXPUIPTK-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 483.51, ALogP 1.87, HBA 8, HBD 4, PSA 176.48, QED 0.31
Compound (SMILES): CCCCN1CC(=O)N2[C@H](c3ccccc3Br)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: CVBFMUUIINJHRK-NZQKXSOJSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 1.5 hrs by fluorescent polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.38, ALogP 4.42, HBA 2, HBD 1, PSA 56.41, QED 0.62
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3Br)N2C(=O)CN1Cc1ccccc1
InChIKey: UJSPLYGHRKDZNE-ZEQKJWHPSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 1.5 hrs by fluorescent polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 500.4, ALogP 4.82, HBA 2, HBD 1, PSA 56.41, QED 0.44
Compound (SMILES): CCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O.Cl
InChIKey: JSLPOJCVHTWCJB-IODNYQNNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 377.4, ALogP -0.54, HBA 7, HBD 3, PSA 139.03, QED 0.43
Compound (SMILES): CCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)CCCCN)C1=O.Cl
InChIKey: VESRAEVMOVXTFA-ACMTZBLWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 342.4, ALogP -1.36, HBA 7, HBD 3, PSA 144.82, QED 0.27
Compound (SMILES): CCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)C2CCCN2)C1=O.Cl
InChIKey: IZNJMTLOUOBQBE-AHBWOGPESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 340.38, ALogP -1.74, HBA 7, HBD 3, PSA 130.83, QED 0.39
Compound (SMILES): Cl.NCC(=O)N[C@H]1CCC(=O)N(CC(=O)O)C1=O
InChIKey: FFWDIUIDCQFAFY-JEDNCBNOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 243.22, ALogP -2.34, HBA 5, HBD 3, PSA 129.8, QED 0.47
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)O)C1=O.Cl
InChIKey: RNLHLQIYGZJXND-GEMLJDPKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 257.25, ALogP -1.95, HBA 5, HBD 3, PSA 129.8, QED 0.5
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)O)C1=O.Cl
InChIKey: VDZKFIMFLNYPKT-YUWZRIFDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.3, ALogP -1.31, HBA 5, HBD 3, PSA 129.8, QED 0.54
Compound (SMILES): Cc1ccc2cccc(N3CCN(CCC(O)c4csc5ccccc45)CC3)c2n1
InChIKey: XSXIANABPCNAPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 417.58, ALogP 5, HBA 5, HBD 1, PSA 39.6, QED 0.5
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1
InChIKey: UJSNKTMPXQWMRP-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 483.51, ALogP 1.38, HBA 8, HBD 4, PSA 165.58, QED 0.31
Compound (SMILES): Cc1nc2ccc(CNc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: ZACSMGRZQZVJSZ-ZDUSSCGKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 445.46, ALogP 1.35, HBA 8, HBD 5, PSA 174.37, QED 0.33
Compound (SMILES): Cc1nc2ccc(CN(C)c3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: XUGXBPUAQDHYCB-AWEZNQCLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 459.48, ALogP 1.37, HBA 8, HBD 4, PSA 165.58, QED 0.37
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1
InChIKey: FDGUDBJYOFFZMI-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 473.51, ALogP 1.76, HBA 8, HBD 4, PSA 165.58, QED 0.34
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3Br)N2C(=O)CN1Cc1ccccc1
InChIKey: UJSPLYGHRKDZNE-JYFHCDHNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 1.5 hrs by fluorescent polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 500.4, ALogP 4.82, HBA 2, HBD 1, PSA 56.41, QED 0.44
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)O)C1=O.Cl
InChIKey: QZHNPJMIVATDBF-OZZZDHQUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 299.33, ALogP -0.92, HBA 5, HBD 3, PSA 129.8, QED 0.54
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)O)C1=O.Cl
InChIKey: ZNIVRXQEENKLLE-YTMBMSNTSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 299.33, ALogP -0.92, HBA 5, HBD 3, PSA 129.8, QED 0.54
Compound (SMILES): Cl.N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)O)C1=O
InChIKey: ZMSMVOSJPJUODG-FXMYHANSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 333.34, ALogP -0.73, HBA 5, HBD 3, PSA 129.8, QED 0.59
Compound (SMILES): Cl.N[C@H](C(=O)N[C@H]1CCC(=O)N(CC(=O)O)C1=O)C1CCCN1
InChIKey: NQVADOJNTDAZOB-KLUZNBEGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 312.33, ALogP -2.22, HBA 6, HBD 4, PSA 141.83, QED 0.42
Compound (SMILES): Cl.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)O)C1=O
InChIKey: CRRNFXNWBSGSDS-FXMYHANSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.34, ALogP -1.02, HBA 6, HBD 4, PSA 150.03, QED 0.48
Compound (SMILES): Cc1ccc2cccc(N3CCN(CCC(O)c4csc5ccc(F)cc45)CC3)c2n1
InChIKey: KJQSNZBBWNHIND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 435.57, ALogP 5.14, HBA 5, HBD 1, PSA 39.6, QED 0.47
Compound (SMILES): C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1
InChIKey: DQWAMBVPRVQIBH-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 485.52, ALogP 1.93, HBA 8, HBD 4, PSA 165.58, QED 0.3
Compound (SMILES): Cc1nc2ccc(CN(CCF)c3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: XDMPWFIRJMHUKW-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 491.5, ALogP 1.71, HBA 8, HBD 4, PSA 165.58, QED 0.31
Compound (SMILES): Cc1nc2ccc(CN(CCO)c3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: VIWVDLMJXRITSZ-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 489.51, ALogP 0.73, HBA 9, HBD 5, PSA 185.81, QED 0.26
Compound (SMILES): Cc1nc2ccc(CN(CCCO)c3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: HFOAUPCALHUDNA-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 503.54, ALogP 1.12, HBA 9, HBD 5, PSA 185.81, QED 0.24
Compound (SMILES): Cc1nc2[nH]c(C)c(Sc3ccncc3)c2c(=O)[nH]1
InChIKey: MTZLAGURLCMLEH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 272.33, ALogP 2.41, HBA 4, HBD 2, PSA 74.43, QED 0.75
Compound (SMILES): C[C@H]1Oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@H](C)[C@@H](C)C6=O)c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C
InChIKey: RHNVLFNWDGWACV-DDHJBXDOSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 546.53, ALogP 5.09, HBA 10, HBD 6, PSA 173.98, QED 0.19
Compound (SMILES): Cl.NCC(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O
InChIKey: VIRLQMUJUCSJCO-JEDNCBNOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 258.23, ALogP -2.92, HBA 6, HBD 4, PSA 141.83, QED 0.24
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O.Cl
InChIKey: GAUNQBCQLNVNGW-GEMLJDPKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 272.26, ALogP -2.53, HBA 6, HBD 4, PSA 141.83, QED 0.25
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O.Cl
InChIKey: WGAXZGOMIABRIU-YUWZRIFDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.31, ALogP -1.89, HBA 6, HBD 4, PSA 141.83, QED 0.27
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O.Cl
InChIKey: GNKXQPZISNRNHG-OZZZDHQUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 314.34, ALogP -1.5, HBA 6, HBD 4, PSA 141.83, QED 0.27
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O.Cl
InChIKey: GCQLJBNZHASCMY-YTMBMSNTSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 314.34, ALogP -1.5, HBA 6, HBD 4, PSA 141.83, QED 0.27
Compound (SMILES): Cl.N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O
InChIKey: AZFNNISMELGQEG-FXMYHANSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 348.36, ALogP -1.3, HBA 6, HBD 4, PSA 141.83, QED 0.29
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ncc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1
InChIKey: XXANSTYFSHIUSU-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 473.51, ALogP 1.76, HBA 8, HBD 4, PSA 165.58, QED 0.34
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1nnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1
InChIKey: XKJRUIAEMMMVAC-AWEZNQCLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 474.5, ALogP 1.16, HBA 9, HBD 4, PSA 178.47, QED 0.33
Compound (SMILES): Cl.N[C@H](C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O)C1CCCN1
InChIKey: TVWOSCGPORQZAP-KLUZNBEGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 327.34, ALogP -2.8, HBA 7, HBD 5, PSA 153.86, QED 0.21
Compound (SMILES): Cl.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O
InChIKey: JVSBMSRMKGNOQQ-FXMYHANSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 364.36, ALogP -1.6, HBA 7, HBD 5, PSA 162.06, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2csc(C)c2)CC1
InChIKey: HWWBNLQPAUOLHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 346.5, ALogP 3.31, HBA 5, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): Oc1cc(O)cc([C@@H]2c3cc([C@@H]4Oc5cc(/C=C/c6ccc(O)cc6O)cc(O)c5[C@H]4c4cc(O)cc(O)c4)c(O)cc3O[C@H]2c2ccc(O)cc2O)c1
InChIKey: ICXRYDWDNDYFEC-LUJHVKMYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 transfected in african green monkey COS1 cells assessed as alpha-D-[U-14C]glucopyranoside uptake after 30 mins by scintillation counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 728.71, ALogP 7.44, HBA 12, HBD 10, PSA 220.76, QED 0.08
Compound (SMILES): Oc1cc(O)cc([C@@H]2c3cc([C@@H]4Oc5cc(-c6cc7ccc(O)cc7o6)cc(O)c5[C@H]4c4cc(O)cc(O)c4)c(O)cc3O[C@H]2c2ccc(O)cc2O)c1
InChIKey: HGGUGLARKRGHTC-IASBXJNJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 transfected in african green monkey COS1 cells assessed as alpha-D-[U-14C]glucopyranoside uptake after 30 mins by scintillation counting
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 726.69, ALogP 7.98, HBA 12, HBD 9, PSA 213.67, QED 0.08
Compound (SMILES): Cc1ccc(OC(CCN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)cc1
InChIKey: HSSKUHYKFYVFRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 420.98, ALogP 5.98, HBA 3, HBD 0, PSA 15.71, QED 0.47
Compound (SMILES): CC1CN(CCC(O)c2csc3ccc(F)cc23)CCN1c1cccc2c1OCO2
InChIKey: CUMQLDOZEJSPSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 428.53, ALogP 4.4, HBA 6, HBD 1, PSA 45.17, QED 0.65
Compound (SMILES): CC(C)[C@@](O)(C[C@H]1C(=O)/C(=C(\O)[C@H]2[C@@H]3CCCC[C@H]3C=C[C@H]2C)C(=O)N1C)C(=O)O
InChIKey: DIFKWHRMEGFLSD-DBEUHZBBSA-N
Target: Proteasome assembly chaperone 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BT73
Assay: Inhibition of PAC3 homodimerization by protein fragment complementation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.52, ALogP 2.7, HBA 5, HBD 3, PSA 115.14, QED 0.27
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3C(F)(F)F)ncc1CC2
InChIKey: URBLFMVEDFWKGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 388.35, ALogP 2.84, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cccc(C(F)(F)F)c3)ncc1CC2
InChIKey: AHUQZOZSCWOMOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 388.35, ALogP 2.84, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): Cc1cc(N2CCN(S(C)(=O)=O)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: JNGUPQQSJDYXDB-JOCHJYFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 557.08, ALogP 3.11, HBA 7, HBD 4, PSA 134.42, QED 0.27
Compound (SMILES): Cc1cc(N2CCN(CCO)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: IHQMLJBDDJVMHI-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 523.04, ALogP 3.14, HBA 7, HBD 5, PSA 120.51, QED 0.24
Compound (SMILES): Cc1cc(N2CCN(CCCO)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZQLGJARKBUVURE-XMMPIXPASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.06, ALogP 3.53, HBA 7, HBD 5, PSA 120.51, QED 0.22
Compound (SMILES): CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCCNCC3)nc12
InChIKey: KBQCZXKHJACKAD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 465.48, ALogP 2.3, HBA 10, HBD 2, PSA 105.91, QED 0.48
Compound (SMILES): CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCCN(C)CC3)nc12
InChIKey: HMXWWEZJHIDDEP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 6.48 nM (pChEMBL 8.1899995803833)
Descriptors: MW 479.51, ALogP 2.64, HBA 10, HBD 1, PSA 97.12, QED 0.49
Compound (SMILES): CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N(C)C3CCN(C)CC3)nc12
InChIKey: RFUQTPAAFXXWIY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 493.54, ALogP 3.03, HBA 10, HBD 1, PSA 97.12, QED 0.45
Compound (SMILES): Cc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN[C@H](C)C3)nc12
InChIKey: NXDWVPHCXAJSKA-GFCCVEGCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 451.46, ALogP 2.05, HBA 10, HBD 2, PSA 105.91, QED 0.52
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1
InChIKey: KKIBGZAKMLYCDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in human U251 cells after 10 mins by FLISA
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.17, ALogP 5.94, HBA 4, HBD 3, PSA 79.62, QED 0.35
Compound (SMILES): Nc1nc(Nc2ccc(Br)cc2Cl)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1
InChIKey: KLSFLISRKPNSSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in human U251 cells after 10 mins by FLISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.61, ALogP 6.6, HBA 4, HBD 3, PSA 79.62, QED 0.3
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccccc1CC2
InChIKey: XCPQKGPAGJNOBL-XYGWBWBKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human Bcl-XL Y101A mutant by surface plasma resonance based biosensor system
Measurement: Kd = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 524.6, ALogP 3.79, HBA 7, HBD 1, PSA 90.12, QED 0.41
Compound (SMILES): CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)C(c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)c1
InChIKey: KTYSKLXYVOPNRM-IMRQLAEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 552.65, ALogP 4.27, HBA 8, HBD 0, PSA 79.12, QED 0.32
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4ccccc4OCC(=O)O)c(=O)n31)c1ccccc1CC2
InChIKey: LKTCVMLVWYNKDM-XYGWBWBKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 524.6, ALogP 3.79, HBA 7, HBD 1, PSA 90.12, QED 0.41
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1cc(C(=O)O)ncn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: KNCARWQABJNUDQ-UQBPGWFLSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 537.36, ALogP 3.79, HBA 7, HBD 1, PSA 130.73, QED 0.5
Compound (SMILES): Cc1nc(N2C[C@@H](c3ccc(C#N)cc3)[C@]3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)ccc1C(=O)O
InChIKey: RGINYBTXUVTPLK-WXVAWEFUSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 550.4, ALogP 4.71, HBA 6, HBD 1, PSA 117.84, QED 0.47
Compound (SMILES): Cc1cc(N2C[C@@H](c3ccc(C#N)cc3)[C@]3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)ncc1C(=O)O
InChIKey: NYIQRNXFPZZFNO-WXVAWEFUSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 550.4, ALogP 4.71, HBA 6, HBD 1, PSA 117.84, QED 0.47
Compound (SMILES): CCCC1=C(C(=O)OCC)[C@@H](c2ccnc3ccccc23)C(C#N)=C(C)N1
InChIKey: LIHLXWYJHXJFEM-FQEVSTJZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 361.45, ALogP 4.34, HBA 5, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): CCCC1=C(C(=O)OCC)[C@H](c2ccnc3ccccc23)C(C#N)=C(C)N1
InChIKey: LIHLXWYJHXJFEM-HXUWFJFHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.45, ALogP 4.34, HBA 5, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): COC(=O)C1=C(CCl)NC(C)=C(C#N)[C@@H]1c1ccnc2ccccc12
InChIKey: FLUAOTJNABTFRM-KRWDZBQOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.81, ALogP 3.39, HBA 5, HBD 1, PSA 75.01, QED 0.68
Compound (SMILES): COC(=O)C1=C(CCl)NC(C)=C(C#N)[C@H]1c1ccnc2ccccc12
InChIKey: FLUAOTJNABTFRM-QGZVFWFLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 353.81, ALogP 3.39, HBA 5, HBD 1, PSA 75.01, QED 0.68
Compound (SMILES): COC(=O)C1=C(CCl)NC(C)=C(C#N)[C@@H]1c1ccc(F)cc1Cl
InChIKey: HXMHWKPUYLJIJN-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 355.2, ALogP 3.63, HBA 4, HBD 1, PSA 62.12, QED 0.66
Compound (SMILES): FCCOCO/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIKey: COWVACUYAATJMX-KNTRCKAVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat brain P2 membrane after 45 mins by beta counting
Measurement: Ki = 8.41 nM (pChEMBL 8.069999694824219)
Descriptors: MW 288.32, ALogP 2.86, HBA 4, HBD 0, PSA 43.71, QED 0.36
Compound (SMILES): FCCCOCO/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIKey: YOQRPSJENXBPBZ-LVZFUZTISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat brain P2 membrane after 45 mins by beta counting
Measurement: Ki = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 302.35, ALogP 3.25, HBA 4, HBD 0, PSA 43.71, QED 0.35
Compound (SMILES): FCCOCCO/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIKey: IKBQPNVYXHKVJS-LVZFUZTISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat brain P2 membrane after 45 mins by beta counting
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 302.35, ALogP 2.9, HBA 4, HBD 0, PSA 43.71, QED 0.46
Compound (SMILES): Cc1cccc(C#CC2=C/C(=N/OCCOCCF)CCC2)n1
InChIKey: IMUUOOJJUBUGGL-DYTRJAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat brain P2 membrane after 45 mins by beta counting
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 316.38, ALogP 3.21, HBA 4, HBD 0, PSA 43.71, QED 0.46
Compound (SMILES): [18F]CCOCCO/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIKey: IKBQPNVYXHKVJS-IYFNJICDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity to mGluR5 ligand binding site 1 in Sprague-Dawley rat brain P2 membrane after 45 mins by gamma counting
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 302.35, ALogP 2.9, HBA 4, HBD 0, PSA 43.71, QED 0.46
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)OC2)cc1
InChIKey: SPEPBRXGJOHWET-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 326.35, ALogP 3.18, HBA 5, HBD 0, PSA 53.99, QED 0.79
Compound (SMILES): Clc1ccc(C(c2cc3ccccc3o2)n2ccnc2)cc1
InChIKey: FOEQEUXVWSHARQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 308.77, ALogP 4.92, HBA 3, HBD 0, PSA 30.96, QED 0.54
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2-c2ccc(Cl)cc2)c1)NO
InChIKey: BOHHDKREAFDOOX-MDWZMJQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 389.84, ALogP 4.86, HBA 4, HBD 2, PSA 67.15, QED 0.3
Compound (SMILES): COc1ccc(-n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)cc1
InChIKey: SLARRDVFWGBXGX-NTEUORMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.42, ALogP 4.22, HBA 5, HBD 2, PSA 76.38, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCc2ccccc2)c1)NO
InChIKey: OMOXBIORXCIFMM-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.45, ALogP 4.46, HBA 4, HBD 2, PSA 67.15, QED 0.29
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCCc2ccccc2)c1)NO
InChIKey: VHBJRVDXDKAVLL-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.48, ALogP 4.85, HBA 4, HBD 2, PSA 67.15, QED 0.27
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2Cc2ccccc2)c1)NO
InChIKey: JEBDCKAINDLRQN-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.42, ALogP 4.27, HBA 4, HBD 2, PSA 67.15, QED 0.31
Compound (SMILES): O=C(NCC1(O)CCCCC1)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIKey: NPKWTUPLJQXKEA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 363.82, ALogP 3.36, HBA 4, HBD 2, PSA 75.11, QED 0.87
Compound (SMILES): O=C(NCC1(O)CCCC1)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIKey: LYJIEJROHPBWSQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 349.79, ALogP 2.97, HBA 4, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): O=C(NCC1(O)CCCCCC1F)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIKey: XGBCTOPMWMSTNZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.84, ALogP 3.7, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): O=C(NCC1(O)CCCC(F)(F)CC1)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIKey: ZOQUSKSMFRGDQE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 413.83, ALogP 4, HBA 4, HBD 2, PSA 75.11, QED 0.74
Compound (SMILES): O=C(NCC1(O)CCCC(F)(F)C1)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIKey: ZNZFAEUFDSBTTN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 399.8, ALogP 3.61, HBA 4, HBD 2, PSA 75.11, QED 0.82
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(C(F)(F)F)cc3)ncc1CC2
InChIKey: HJKBVLZABNNRFO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 388.35, ALogP 2.84, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): CC(=O)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: NUQUWKXNHFMEAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 362.39, ALogP 2.02, HBA 7, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): CC(=O)c1cccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: OMOOZNJIAYMBSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 362.39, ALogP 2.02, HBA 7, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): CC(=O)c1ccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cc1
InChIKey: XWQNZYCWLMEIBB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 362.39, ALogP 2.02, HBA 7, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): COc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: XEMJTISGDXHELX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 350.38, ALogP 1.83, HBA 7, HBD 2, PSA 107.95, QED 0.74
Compound (SMILES): CNC(=O)CN1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: CQVTWPREUGIHHR-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 550.06, ALogP 2.89, HBA 7, HBD 5, PSA 129.38, QED 0.23
Compound (SMILES): Cc1cc(N2CCN(CC(=O)NCCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: CNSKMPGFRZEZNV-XMMPIXPASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 582.08, ALogP 3.23, HBA 7, HBD 5, PSA 129.38, QED 0.19
Compound (SMILES): Cc1cc(N2CCN(CCCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: VUVAXIBXIAPBBM-XMMPIXPASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 539.06, ALogP 4.51, HBA 6, HBD 4, PSA 100.28, QED 0.25
Compound (SMILES): CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN[C@H](C)C3)nc12
InChIKey: UCRSYBKADUKGLT-CYBMUJFWSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 465.48, ALogP 2.3, HBA 10, HBD 2, PSA 105.91, QED 0.48
Compound (SMILES): Cc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN[C@@H](C)C3)nc12
InChIKey: NXDWVPHCXAJSKA-LBPRGKRZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 451.46, ALogP 2.05, HBA 10, HBD 2, PSA 105.91, QED 0.52
Compound (SMILES): CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(NCCN)nc12
InChIKey: UEVIFNWBXVHDGP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 9.52 nM (pChEMBL 8.020000457763672)
Descriptors: MW 425.42, ALogP 1.87, HBA 10, HBD 3, PSA 128.69, QED 0.42
Compound (SMILES): CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCOCC3)nc12
InChIKey: NNMNAQMGEUTGRC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 3.92 nM (pChEMBL 8.40999984741211)
Descriptors: MW 452.44, ALogP 2.34, HBA 10, HBD 1, PSA 103.11, QED 0.52
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2F)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1
InChIKey: POTIQPCBICOMND-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in human U251 cells after 10 mins by FLISA
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 436.71, ALogP 5.97, HBA 4, HBD 3, PSA 79.62, QED 0.37
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1
InChIKey: QUIDZUWCCTZDCX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in human U251 cells after 10 mins by FLISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.26, ALogP 5.32, HBA 4, HBD 3, PSA 79.62, QED 0.43
Compound (SMILES): Nc1nc(Nc2cccc(C(F)(F)F)c2)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1
InChIKey: ATDJLDZCOSGBPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human A431 cells after 10 mins by FLISA
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 452.27, ALogP 6.2, HBA 4, HBD 3, PSA 79.62, QED 0.34
Compound (SMILES): C#Cc1cccc(Nc2nc(N)nc3[nH]c(Cc4ccc(Cl)cc4Cl)cc23)c1
InChIKey: ZCRINIKANCTMRT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in human U251 cells after 10 mins by FLISA
Measurement: IC50 = 85600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 408.29, ALogP 5.16, HBA 4, HBD 3, PSA 79.62, QED 0.41
Compound (SMILES): Nc1nc(Nc2ccc(C(F)(F)F)c(F)c2)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1
InChIKey: AGRZDXRWPOUZPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human A431 cells after 10 mins by FLISA
Measurement: IC50 = 91700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 470.26, ALogP 6.34, HBA 4, HBD 3, PSA 79.62, QED 0.3
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4ccc(OCC(=O)O)cc4)c(=O)n31)c1ccccc1CC2
InChIKey: WIONWZSKKIITNQ-XYGWBWBKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 524.6, ALogP 3.79, HBA 7, HBD 1, PSA 90.12, QED 0.41
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4ccc(/C=C/C(=O)O)cc4)c(=O)n31)c1ccccc1CC2
InChIKey: AAOOPKUWOUCKMS-SVPMCJQISA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 520.61, ALogP 4.43, HBA 6, HBD 1, PSA 80.89, QED 0.4
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n31)c1ccccc1CC2
InChIKey: AFHTZALMMQUULM-JLPGSUDCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.57, ALogP 4.03, HBA 6, HBD 1, PSA 80.89, QED 0.46
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4ccc(-c5cccc(C(=O)O)c5)cc4)c(=O)n31)c1ccccc1CC2
InChIKey: PDAWGEUNLGZMEW-FSGOGVSDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 570.67, ALogP 5.69, HBA 6, HBD 1, PSA 80.89, QED 0.29
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4ccc(-c5cccc(C(=O)O)c5)o4)c(=O)n31)c1ccccc1CC2
InChIKey: JFLOLDKHVUOMJE-VEILYXNESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 560.63, ALogP 5.29, HBA 7, HBD 1, PSA 94.03, QED 0.32
Compound (SMILES): COc1ccc(C2C3=C(N=c4s/c(=C\c5ccc(OCc6cccc(C(=O)O)c6)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1
InChIKey: GNFYUMDTXAXKFG-RGXNXFOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human Bcl-XL Y195A mutant by surface plasma resonance based biosensor system
Measurement: Kd = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 630.72, ALogP 5.61, HBA 8, HBD 1, PSA 99.35, QED 0.24
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ncc(C(=O)O)s1)C[C@H]2c1ccc(C#N)cc1
InChIKey: BFZWHXBQAYWTFR-MHECFPHRSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 542.4, ALogP 4.46, HBA 7, HBD 1, PSA 117.84, QED 0.48