lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1)C(N)=O
InChIKey: ZBIGPIGBZCWOPB-KJUNGTLASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 588.71, ALogP -0.91, HBA 8, HBD 6, PSA 206.18, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: NTXPPIBCRQQDJL-YNWVVALRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 687.84, ALogP -0.77, HBA 9, HBD 7, PSA 235.28, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1)C(N)=O
InChIKey: ZBIGPIGBZCWOPB-SSYWQYGSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 588.71, ALogP -0.91, HBA 8, HBD 6, PSA 206.18, QED 0.2
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(=O)NC
InChIKey: GFGCGEHUBWCQBS-BAWWECFCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 851.02, ALogP 3.14, HBA 9, HBD 7, PSA 233.92, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)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)NC1=O
InChIKey: DAYPZACBUSYCEQ-GSHCQLSTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1011.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)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: HVKRDVWLTZLNHZ-MIJUZMFWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1041.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@H](CO)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: ZPCUBEVVSSXLJD-LHVAPPFFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 965.24, ALogP 0.9, HBA 12, HBD 5, PSA 255.61, QED 0.19
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(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-XNNIJQTJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1101.44
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-UHDDLPQZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1101.44
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(=C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIKey: FXTRBRNZAIPKSS-MHYMGKOVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1083.43
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)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIKey: RHWDFMQTQSGQIG-POGRDONZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1043.36
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)N[C@H](CCC(=O)O)C(=O)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIKey: YYXBPQJVIURWFM-XTINZZESSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 > 8960 nM (pChEMBL 5.047999858856201)
Descriptors: MW 1160.42
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-GKUVLGOWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1101.44
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(C)C)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: SCMFDLJANPJUPW-RQCIRJHXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1087.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CCCCCCCNC(=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: JHZZQCVXBQGNJC-YUYCYJJGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 837.16, ALogP 4.04, HBA 9, HBD 4, PSA 194.76, QED 0.25
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-BRIONJOASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1101.44
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-IZQZXGLPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 > 2730 nM (pChEMBL 5.564000129699707)
Descriptors: MW 1101.44
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-SUPROSMQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 1101.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccc(OCC3CCCCC3)cc2)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: GIGJYVWJODXLEM-HWTKNHNFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1137.51
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(C(C)C)OC1=O
InChIKey: NBMYNKIXYQMJCL-NDXMGTNASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1088.4
Compound (SMILES): CC(C)[C@H](C(=O)N[C@H]1C(O)=Cc2ccccc21)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)[C@@H](C)O
InChIKey: RYULPDBFZUIZAW-CSPSPLQSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV-1 protease
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 701.86, ALogP 4.3, HBA 8, HBD 7, PSA 177.45, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O)C(N)=O
InChIKey: GXFOELVLPNGXIW-IBBLXCSCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 was evaluated
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 847.92, ALogP -4.71, HBA 15, HBD 13, PSA 354.45, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: YLMMKCKBNBSMTL-PWRRRBSQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 was evaluated
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 685.78, ALogP -2.54, HBA 10, HBD 10, PSA 275.3, QED 0.07
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O
InChIKey: JFIITURTLJMTOM-YYNDKXLMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1282.42
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@](C)(c2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(N)=O)c2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O
InChIKey: MRGPBAZYRUEDDT-PTPRNMFZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1126.37
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@](C)(c2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@H](C(N)=O)c2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O
InChIKey: BBABDJYQAOTGDM-ICAZMPRUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1484.68
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCCC4)nc(Cl)nc32)C[C@@H]1O
InChIKey: DYLVDRLBSNJJLQ-BFHYXJOUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]-DPCPX (without GTP) from rat cortical membranes.
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 395.89, ALogP 2.65, HBA 8, HBD 3, PSA 105.32, QED 0.68
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)ncnc32)C[C@@H]1O
InChIKey: YVCDHVIJLXJZCD-BFHYXJOUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]-DPCPX (without GTP) from rat cortical membranes.
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 347.42, ALogP 1.6, HBA 8, HBD 3, PSA 105.32, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)nc(Cl)nc32)C[C@@H]1O
InChIKey: JOAYOCQYPAGDGT-YNEHKIRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]-DPCPX (without GTP) from rat cortical membranes.
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 381.86, ALogP 2.26, HBA 8, HBD 3, PSA 105.32, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: UHOYWVNHWOKOQC-SRUDYHKNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1339.47
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: OXFDSXJSRLFTMF-NWEJTYBPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1323.48
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)O)NC1=O
InChIKey: QZZVYFFNKFRZQH-WRFPIOLESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1298.42
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: AKOGSKPWCBYRCU-UGSFNEPDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1325.45
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: JOVDCZXVGAWIKQ-TUIVOMIJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1309.45
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)O)NC1=O
InChIKey: YDQFMQKHNPCEQF-BQUVCWLRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1322.48
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc(C3=C4C=CC(N(C)C)=CC4OC4=CC(=[N+](C)C)C=CC43)c(C(=O)O)c2)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: XSTBAVMTSHGRBE-CMUMJJDBSA-O
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 1382.61
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)O)NC1=O
InChIKey: NBPSKZJBUIXUIP-SJFBFEMRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1296.45
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)O)NC1=O
InChIKey: FKCHDAOTEPJVRR-GKEPVEEQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1312.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)C[C@@H]1O
InChIKey: YYOYZRBZIVNMFY-YNEHKIRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]-DPCPX (without GTP) from rat cortical membranes.
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 333.39, ALogP 1.21, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCCC4)ncnc32)C[C@@H]1O
InChIKey: YOWPTGTZCCHDGN-RRFJBIMHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]-DPCPX (without GTP) from rat cortical membranes.
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 361.45, ALogP 1.99, HBA 8, HBD 3, PSA 105.32, QED 0.76
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)C[C@@H]1O
InChIKey: VBGZTYNASPQLSI-QJPTWQEYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]-DPCPX (without GTP) from rat cortical membranes.
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 319.37, ALogP 0.82, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)C[C@@H]1O
InChIKey: POVXZSUIRZLFEN-HBNTYKKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]-DPCPX (without GTP) from rat cortical membranes.
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 353.81, ALogP 1.47, HBA 8, HBD 3, PSA 105.32, QED 0.71
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)ncnc32)C[C@@H]1O
InChIKey: RHYFTJDTZCPQKS-HBNTYKKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]-DPCPX (without GTP) from rat cortical membranes.
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 305.34, ALogP 0.43, HBA 8, HBD 3, PSA 105.32, QED 0.75
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)nc(Cl)nc32)C[C@@H]1O
InChIKey: AGLVJWCZPBFXMM-QJPTWQEYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]-DPCPX (without GTP) from rat cortical membranes.
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.84, ALogP 1.86, HBA 8, HBD 3, PSA 105.32, QED 0.71
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(Cl)nc32)C[C@@H]1O
InChIKey: PGIAFKJCINXBMF-IVZWLZJFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]-DPCPX (without GTP) from rat cortical membranes.
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 339.78, ALogP 1.08, HBA 8, HBD 3, PSA 105.32, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)C[C@@H]1O
InChIKey: XJXYMDXJBRCQMC-IVZWLZJFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]-DPCPX (without GTP) from rat cortical membranes.
Measurement: Ki = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.31, ALogP 0.04, HBA 8, HBD 3, PSA 105.32, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)C[C@@H]1O
InChIKey: YJMBVALXDOYQIL-DJLDLDEBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]-DPCPX (without GTP) from rat cortical membranes.
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 325.76, ALogP 0.69, HBA 8, HBD 3, PSA 105.32, QED 0.71
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=S
InChIKey: AVKSPBJBGGHUMW-XLPZGREQSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Iinhibitory affect against rabbit thymus thymidine kinase
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 258.3, ALogP -0.14, HBA 6, HBD 3, PSA 87.48, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O
InChIKey: MHZZEGPJHHUBCN-AVHFOCMYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 896.07, ALogP -0.8, HBA 12, HBD 11, PSA 318.76, QED 0.05
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=S
InChIKey: LQGXMSIIZGFDND-XLPZGREQSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory affect against rabbit thymus thymidine kinase
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 283.31, ALogP 1.17, HBA 6, HBD 2, PSA 116.01, QED 0.37
Compound (SMILES): CC[C@@H](C)[C@@H](CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCO)C(=O)O)NC[C@@H](N)CS
InChIKey: TWVORKFQPZIXTE-RQXATKFSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.66, ALogP 0.74, HBA 7, HBD 6, PSA 127.92, QED 0.2
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](CCO)C(=O)O)N(C)C[C@@H](NC[C@@H](N)CS)[C@H](C)CC
InChIKey: HVZJXDZOBBNWBN-UUAJXVIYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.62, ALogP 0.3, HBA 7, HBD 6, PSA 127.92, QED 0.2
Compound (SMILES): CC[C@@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NC[C@@H](N)CS
InChIKey: HTQHKXXZLMCPEX-BVJIBDCISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 484.73, ALogP 1.77, HBA 7, HBD 6, PSA 116.48, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@@H](CN(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NC[C@@H](N)CS
InChIKey: MLYOWFLFJBACFK-WZJDRPDSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 574.86, ALogP 3.68, HBA 7, HBD 5, PSA 107.69, QED 0.16
Compound (SMILES): CC[C@@H](C)[C@@H](CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NC[C@@H](N)CS
InChIKey: XCASJHOUQCCHSR-VOFPXKNKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 498.76, ALogP 2.11, HBA 7, HBD 5, PSA 107.69, QED 0.21
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NC[C@@H](N)CS
InChIKey: KHPPZVJYPAXFML-AYWYSENESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 484.73, ALogP 2.07, HBA 7, HBD 5, PSA 107.69, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@@H](C(=O)N[C@H]1CCOC1=O)N(C)C[C@@H](NC[C@@H](N)CS)[C@H](C)CC
InChIKey: XBAFKZVORYYREY-OBRKIGFESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of post-translational processing of v-Ras protein in NIH3T3 cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.63, ALogP 1.03, HBA 7, HBD 4, PSA 96.69, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCO)C(=O)O)Cc1cccc2ccccc12)NC[C@@H](N)CS
InChIKey: RZBJVSPOAOKUHC-OLOOCYQZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 0.123 nM (pChEMBL 9.90999984741211)
Descriptors: MW 504.7, ALogP 1.86, HBA 7, HBD 6, PSA 127.92, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc12)NC[C@@H](N)CS
InChIKey: GGXRPDHZBPPEEV-AAVWJAMMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of post-translational processing of v-Ras protein in NIH3T3 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 548.82, ALogP 3.31, HBA 8, HBD 4, PSA 96.69, QED 0.18
Compound (SMILES): CC[C@@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCO)C(=O)O)NC[C@@H](N)CS
InChIKey: CEJBPRKOKJPEIY-LFZDHENXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain Farnesyltransferase at 1 nM
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.64, ALogP 0.4, HBA 7, HBD 7, PSA 136.71, QED 0.18
Compound (SMILES): CCC[C@H](NC[C@@H](NC[C@@H](N)CS)[C@H](C)CC)C(=O)N[C@@H](CCO)C(=O)O
InChIKey: RNGWPEFOFYHBDA-RBGFHDKUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain Farnesyltransferase at 10 pM
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.59, ALogP -0.04, HBA 7, HBD 7, PSA 136.71, QED 0.18
Compound (SMILES): CC[C@@H](C)[C@@H](CN(C)CC(=O)N[C@@H](CCO)C(=O)O)NC[C@@H](N)CS
InChIKey: YIWYCKNKKUUWPT-YIYPIFLZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain Farnesyltransferase at 10 pM
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.54, ALogP -0.87, HBA 7, HBD 6, PSA 127.92, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@@H](CN(C)[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC)NC[C@@H](N)CS
InChIKey: WOMLPRIYJFYGGD-QWFUGVESSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.74, ALogP 1.92, HBA 7, HBD 5, PSA 107.69, QED 0.21
Compound (SMILES): CC[C@@H](C)[C@@H](CN[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC)NC[C@@H](N)CS
InChIKey: ZOJLZORWIBDCLD-HTPGKPQGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.72, ALogP 1.57, HBA 7, HBD 6, PSA 116.48, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@H](NC[C@@H](NC[C@@H](N)CS)[C@H](C)CC)C(=O)N[C@H]1CCOC1=O
InChIKey: SSUQYMRCKYEGEO-IKIFYQGPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Activity against bovine Farnesyltransferase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.61, ALogP 0.68, HBA 7, HBD 5, PSA 105.48, QED 0.23
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NC(=O)CCS
InChIKey: LHBPAVBXBGRAKB-YZGWKJHDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]-FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 483.7, ALogP 2.66, HBA 6, HBD 4, PSA 98.74, QED 0.27
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NCCCS
InChIKey: HCAOKPQDIXSPIN-HLAWJBBLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 469.72, ALogP 3.14, HBA 6, HBD 4, PSA 81.67, QED 0.21
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: UHFZIARRBCSJFR-MDPRUHERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity of Opioid receptor kappa 1 to cloned human opioid receptor in CHO cell membrane.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1417.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(S)CCCCC1)C(=O)N[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: PIINCXRINQEKBV-NNECZRBDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Biological activity against Oxytocin receptor in rat
Measurement: Kd = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 1101.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BRPNCKHBZGUTPH-KKTRPPJXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 531.61, ALogP 1.58, HBA 6, HBD 6, PSA 192.71, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(=O)C(N)Cc1ccccc1
InChIKey: SJIGQKBXQJIIBS-YOWKVYCVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 672.87, ALogP 4.48, HBA 7, HBD 5, PSA 159.85, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FTCVTRWEOQELKR-VARUNMFWSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 965.07, ALogP -3.64, HBA 14, HBD 14, PSA 416.97, QED 0.04
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc2cc(C(=O)OCCCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)ccc2c1)[C@H](C)CC
InChIKey: IYORQTZGRDBRTM-JUKPQPOCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1110.45
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc2cc(C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)ccc2c1)[C@H](C)CC
InChIKey: DDXVKBQDEREBOT-NSOLGOOZSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1024.36
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)[C@H](C)CC
InChIKey: JNHJWVLANSQMLI-HPDGBURDSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1066.4
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)Nc1cc(OC)cc2cccnc12)[C@H](C)CC
InChIKey: UYPPGXPKTHZAOL-AZVQXHERSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 926.26, ALogP 4.59, HBA 11, HBD 9, PSA 255, QED 0.04
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)[C@H](C)CC
InChIKey: YRTIRUSYCRNWIO-AOUDGCGISA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1002.36
Compound (SMILES): C[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O
InChIKey: ZXTWNLGGKJOAMK-FQZMKSKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 binding affinity by displacement of radioligand [3H][D-Pen]-enkephalin (DPDPE) from rat brain membrane synaptosomes
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1036.11
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](O[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)C)C(C)C)C(=O)NCC(N)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: ITHFVVNDRLMZIL-XNVUXVICSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 binding affinity by displacement of radioligand [3H][D-Pen]-enkephalin (DPDPE) from rat brain membrane synaptosomes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1200.26
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCC[C@@H]1SCC2NC(=O)N[C@@H]21)C(=O)NCc1ccccn1
InChIKey: HXCJIRVPODLVIG-ZGBOWPRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against biotinylated human HIV-1 protease
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 716.99, ALogP 3.4, HBA 8, HBD 7, PSA 181.78, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@@H](CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)NC21)NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCCOc1ccccc1
InChIKey: MAZVDNZUAKBGCS-QDXWQNEMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against biotinylated human HIV-1 protease
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 852.15, ALogP 5.58, HBA 9, HBD 7, PSA 187.35, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1SCCCCC[C@@H]1SCC2NC(=O)NC21)C(=O)NCCc1scnc1C
InChIKey: IOPVPTNSMVSHSU-OFTDPSHOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against biotinylated human HIV-1 protease
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 873.26, ALogP 6.22, HBA 10, HBD 7, PSA 181.78, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(=O)NCCc1scnc1C
InChIKey: YADICXSVCIPJKS-GWNNYCCLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against biotinylated human HIV-1 protease
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 751.07, ALogP 3.82, HBA 9, HBD 7, PSA 181.78, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)N[C@@H]21)C(=O)NCc1ccccn1
InChIKey: ZTAITGYNGSCEIH-WUNTTXSDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against biotinylated human HIV-1 protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 830.15, ALogP 4.08, HBA 9, HBD 8, PSA 210.88, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)NC21)C(C)C)C(=O)NCc1ccccn1
InChIKey: MTHTXHFXNFEWTQ-GSKWJBIWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against biotinylated human HIV-1 protease
Measurement: Ki < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 816.12, ALogP 3.54, HBA 9, HBD 8, PSA 210.88, QED 0.06
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCCCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)C(=O)NCc1ccccn1
InChIKey: NYAYTMADCGOYLI-OUFUXOMRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against biotinylated human HIV-1 protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 823.11, ALogP 5.1, HBA 9, HBD 7, PSA 191.01, QED 0.06
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1SCCCCC[C@@H]1SCC2NC(=O)NC21)C(=O)NCc1ccccn1
InChIKey: LPKLLVQXGGDXFZ-CVEGNXOQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against biotinylated human HIV-1 protease
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 839.18, ALogP 5.81, HBA 9, HBD 7, PSA 181.78, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)NCc1ccccc1
InChIKey: NVAOIJNKJIRTEW-WJGFFDONSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 749.95, ALogP 5.03, HBA 7, HBD 6, PSA 157.89, QED 0.07
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: HBISGKIETDYCGX-RALLKFAXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 749.95, ALogP 5.03, HBA 7, HBD 6, PSA 157.89, QED 0.07
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O)C(=O)O
InChIKey: XJVJSCKYGJXCFF-BEACGEKWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 614.55, ALogP -0.57, HBA 8, HBD 8, PSA 257.76, QED 0.12
Compound (SMILES): c1ccc2cc(-n3nncc3-c3ccncc3)ccc2c1
InChIKey: FCDZUFRFVMBMLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 272.31, ALogP 3.48, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): c1ccc2cc(-c3nn[nH]c3-c3ccncc3)ccc2c1
InChIKey: MTQPZJROIXYNGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): c1ccc2cc(-c3[nH]ncc3-c3ccncc3)ccc2c1
InChIKey: GLFSGNWAZDGYBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 271.32, ALogP 4.29, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): c1ccc2cc(-c3ncncc3-c3ccncc3)ccc2c1
InChIKey: FYTQPCAWJIMNQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 283.33, ALogP 4.36, HBA 3, HBD 0, PSA 38.67, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: IWNVSMDZIXWGCJ-MUGJNUQGSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCA1 by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 569.55, ALogP -1.05, HBA 7, HBD 6, PSA 217.46, QED 0.16
Compound (SMILES): CCc1cc(Nc2ccc(C(F)(F)F)cc2)n2ncnc2n1
InChIKey: IIJYAMLJLFFDGZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.28, ALogP 3.45, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(Nc2cc(C(F)(F)F)nc3ncnn23)cc1
InChIKey: QAWZBLSZJFEDEM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.22, ALogP 3.91, HBA 5, HBD 1, PSA 55.11, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(Nc2cc(Cl)nc3ncnn23)cc1
InChIKey: JNIXLHUITKSWMS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.67, ALogP 3.54, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): CCc1c(C)nc2ncnn2c1Nc1ccc(C(C)C)cc1
InChIKey: HSKDDEMAAZUZGH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.39, ALogP 3.86, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCc1c(C)nc2ncnn2c1Nc1ccc(OC(F)(F)F)cc1
InChIKey: ASDLKSYAGDCGAT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.31, ALogP 3.64, HBA 6, HBD 1, PSA 64.34, QED 0.79
Compound (SMILES): CCCc1c(C)nc2ncnn2c1Nc1ccc(C)cc1
InChIKey: RDLSGYWFNSVDNC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 3.44, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1F
InChIKey: NBQRWNDOUQGFIX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.31, ALogP 2.8, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3cccc2c13
InChIKey: VQYSTSIAUDPRJH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 230.23, ALogP 2.46, HBA 2, HBD 0, PSA 53.22, QED 0.7
Compound (SMILES): CCOC(=O)C1=C2C(=NC1=O)c1cccc3cccc2c13
InChIKey: CEEHIKQKZBQZLL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.28, ALogP 2.5, HBA 3, HBD 0, PSA 55.73, QED 0.63