lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(CCc1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XWCRBEYCIKMNSO-JIMVDJGHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 475.59, ALogP 2.47, HBA 6, HBD 3, PSA 94.92, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1.Cl
InChIKey: DWPNKFGOPCMQPA-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 461.56, ALogP 2.46, HBA 6, HBD 3, PSA 94.92, QED 0.65
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1Br
InChIKey: YNKHKFRVSKZOFC-IQELHQNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 526.43, ALogP 2.91, HBA 6, HBD 3, PSA 94.92, QED 0.57
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1Cl
InChIKey: OUYHOJRQDCJGKJ-IQELHQNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 481.98, ALogP 2.8, HBA 6, HBD 3, PSA 94.92, QED 0.62
Compound (SMILES): Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: GVQOZXIRFMKSTJ-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 461.56, ALogP 2.46, HBA 6, HBD 3, PSA 94.92, QED 0.65
Compound (SMILES): Cl.O=C(Cc1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MKBMLMVJNQPFKC-NCFDXLCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 461.56, ALogP 2.08, HBA 6, HBD 3, PSA 94.92, QED 0.63
Compound (SMILES): Cl.O=C(CNC(=O)c1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: GEUBDVMAWKJQAB-QTJUMRCSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 504.59, ALogP 1.27, HBA 7, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): CN1CCC(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)CC1.Cl
InChIKey: BEMLTQBXQXGYNK-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 467.61, ALogP 1.78, HBA 6, HBD 3, PSA 85.27, QED 0.63
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1Cc1ccc(F)cc1.Cl
InChIKey: FYFMLARWTZIMHR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 249.29, ALogP 1.01, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): COc1cc(CN2C(N)=NC(N)=NC2(C)C)cc(OC)c1OC.Cl
InChIKey: XBCQHSWQSJOKJY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 0.89, HBA 8, HBD 2, PSA 107.69, QED 0.83
Compound (SMILES): CCC1(C)N=C(N)N=C(N)N1Cc1ccc(C)cc1.Cl
InChIKey: XENLWAVUVBDXSG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.36, ALogP 1.57, HBA 5, HBD 2, PSA 80, QED 0.86
Compound (SMILES): CCC1(C)N=C(N)N=C(N)N1Cc1ccc(OC)cc1.Cl
InChIKey: YWIAMKUTCSDMNP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.36, ALogP 1.27, HBA 6, HBD 2, PSA 89.23, QED 0.87
Compound (SMILES): CCC1(C)N=C(N)N=C(N)N1Cc1ccc(Cl)cc1.Cl
InChIKey: SKUPRYRCKIRQHT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.78, ALogP 1.91, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC1(C2CC2)N=C(N)N=C(N)N1Cc1ccc(Cl)cc1.Cl
InChIKey: DAUROCZKVCLYFN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.79, ALogP 1.91, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): Cc1ccc(CN2C(N)=NC(N)=NC23CCCC3)cc1.Cl
InChIKey: XSWSNVCGVAPFNU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.37, ALogP 1.71, HBA 5, HBD 2, PSA 80, QED 0.86
Compound (SMILES): COc1ccc(CN2C(N)=NC(N)=NC23CCCC3)cc1.Cl
InChIKey: UVGJRDKKEPNFKB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.37, ALogP 1.41, HBA 6, HBD 2, PSA 89.23, QED 0.88
Compound (SMILES): Cl.NC1=NC2(CCCC2)N(Cc2ccc(Cl)cc2)C(N)=N1
InChIKey: KFINALRICVALIC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.79, ALogP 2.06, HBA 5, HBD 2, PSA 80, QED 0.88
Compound (SMILES): Cl.NC1=NC2(CCCC2)N(Cc2ccc(Cl)c(Cl)c2)C(N)=N1
InChIKey: PERZSZLZKUAQFR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.23, ALogP 2.71, HBA 5, HBD 2, PSA 80, QED 0.88
Compound (SMILES): Cc1ccc(CN2C(N)=NC(N)=NC23CCCCC3)cc1.Cl
InChIKey: ZCQGLBZWWKLOTB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.39, ALogP 2.1, HBA 5, HBD 2, PSA 80, QED 0.87
Compound (SMILES): COc1ccc(CN2C(N)=NC(N)=NC23CCCCC3)cc1.Cl
InChIKey: JUIYRKQPFSTSLL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 1.8, HBA 6, HBD 2, PSA 89.23, QED 0.89
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(Cc2ccc(F)cc2)C(N)=N1
InChIKey: BDRKKMXVPGRGEC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 1.93, HBA 5, HBD 2, PSA 80, QED 0.87
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(Cc2ccc(Cl)cc2)C(N)=N1
InChIKey: VSEKAJIURUFFTH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.81, ALogP 2.45, HBA 5, HBD 2, PSA 80, QED 0.88
Compound (SMILES): COc1cc(CN2C(N)=NC(N)=NC23CCCCC3)cc(OC)c1OC.Cl
InChIKey: BXSIMIPIWIOTQB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.45, ALogP 1.82, HBA 8, HBD 2, PSA 107.69, QED 0.83
Compound (SMILES): Cl.NC1=NC2(CCCCCC2)N(Cc2ccc(Cl)c(Cl)c2)C(N)=N1
InChIKey: ROBGZNUGDQHRCS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.29, ALogP 3.49, HBA 5, HBD 2, PSA 80, QED 0.85
Compound (SMILES): Cc1ccc(CN2C(N)=NC(N)=NC23CCCCCC3)cc1.Cl
InChIKey: VBAIFTFROZVPCZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.42, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/S(=O)(=O)Nc2cccc(OCc3cn(Cc4cccnc4)nn3)c2)c1
InChIKey: LXBLSDFIYXZKGP-PKNBQFBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry
Measurement: Ki = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 492.52, ALogP 3.62, HBA 9, HBD 1, PSA 142.14, QED 0.26
Compound (SMILES): O=S(=O)(/C=C/c1cccc(Cl)c1)Nc1cccc(OCc2cn(Cc3cccc(Cl)c3)nn2)c1
InChIKey: OMAABVWVVIFUFD-ZHACJKMWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 515.42, ALogP 5.62, HBA 6, HBD 1, PSA 86.11, QED 0.31
Compound (SMILES): O=S(=O)(/C=C/c1cccc(Cl)c1)Nc1cccc(OCc2cn(Cc3ccccc3)nn2)c1
InChIKey: JJIARMUEOADOMN-OUKQBFOZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry
Measurement: Ki = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 480.98, ALogP 4.97, HBA 6, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): O=S(=O)(/C=C/c1cccc(Cl)c1)Nc1cccc(OCc2cn(Cc3nc4ccccc4s3)nn2)c1
InChIKey: QGDXNFHBKFFXIL-VAWYXSNFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry
Measurement: Ki = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 538.05, ALogP 5.58, HBA 8, HBD 1, PSA 99, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/S(=O)(=O)Nc2cccc(OCc3cn(Cc4nc5ccccc5s4)nn3)c2)c1
InChIKey: PATBTVKDGDUOLG-VAWYXSNFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 548.61, ALogP 4.84, HBA 10, HBD 1, PSA 142.14, QED 0.19
Compound (SMILES): O=S(=O)(/C=C/c1cccc(F)c1)Nc1cccc(OCc2cn(Cc3cc4ccccc4s3)nn2)c1
InChIKey: FSCFOZNCDLOSKH-VAWYXSNFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 520.61, ALogP 5.67, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/S(=O)(=O)Nc2cccc(OCc3cn(Cc4cc5ccccc5[nH]4)nn3)c2)c1
InChIKey: OIDAKDQOMKBOIG-VAWYXSNFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry
Measurement: Ki = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 530.57, ALogP 4.71, HBA 8, HBD 2, PSA 145.04, QED 0.2
Compound (SMILES): Nc1cccc(/C=C/S(=O)(=O)Nc2cccc(OCc3cn(Cc4cc5ccccc5s4)nn3)c2)c1
InChIKey: QIWLBHKRCGMGCY-VAWYXSNFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 517.64, ALogP 5.11, HBA 8, HBD 2, PSA 112.13, QED 0.26
Compound (SMILES): O=S(=O)(/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(OCc2cn(Cc3cc4ccccc4s3)nn2)c1
InChIKey: YHOCOIWCQSNLTR-VAWYXSNFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 570.62, ALogP 6.55, HBA 7, HBD 1, PSA 86.11, QED 0.22
Compound (SMILES): O=S(=O)(/C=C/c1cccc(Cl)c1)Nc1cccc(OCc2cn(Cc3cc4ccccc4s3)nn2)c1
InChIKey: AXBDNSZDVPAABT-VAWYXSNFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 537.07, ALogP 6.19, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/S(=O)(=O)Nc2cccc(OCc3cn(Cc4cc5ccccc5s4)nn3)c2)c1
InChIKey: NXUZMZIQPVULLH-VAWYXSNFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 547.62, ALogP 5.44, HBA 9, HBD 1, PSA 129.25, QED 0.18
Compound (SMILES): O=S(=O)(/C=C/c1cccc(Cl)c1)Nc1cccc(OCc2cn(Cc3cccnc3)nn2)c1
InChIKey: BEIRVDVPLZQNIJ-PKNBQFBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry
Measurement: Ki = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 481.97, ALogP 4.37, HBA 7, HBD 1, PSA 99, QED 0.38
Compound (SMILES): Cc1cccc(/C=C/S(=O)(=O)Nc2cccc(-c3nnn(Cc4cccc(Cl)c4)n3)c2)c1
InChIKey: ZGLKGULLKHYKGM-VAWYXSNFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 465.97, ALogP 4.76, HBA 6, HBD 1, PSA 89.77, QED 0.42
Compound (SMILES): NC(=O)c1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc2ccccc2)c1
InChIKey: LJXONKYCISOUPS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 473.57, ALogP 4.48, HBA 5, HBD 2, PSA 93.89, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc2ccccc2)c1
InChIKey: DVOXUGSFOQWFQE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 487.6, ALogP 4.74, HBA 5, HBD 2, PSA 79.9, QED 0.38
Compound (SMILES): CN(C)C(=O)c1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc2ccccc2)c1
InChIKey: BEQORNOGSDCKII-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.63, ALogP 5.08, HBA 5, HBD 1, PSA 71.11, QED 0.37
Compound (SMILES): Nc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc2ccccc2)c1
InChIKey: BITPPNYZRRNZGQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 445.56, ALogP 4.96, HBA 5, HBD 2, PSA 76.82, QED 0.34
Compound (SMILES): O=C(Nc1ccc2c(c1)NCC2)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1
InChIKey: OPDIDVPFSNJAPH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 471.6, ALogP 5.35, HBA 5, HBD 2, PSA 62.83, QED 0.39
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1
InChIKey: MGQKTVFKUFAVGA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 470.57, ALogP 5.26, HBA 5, HBD 2, PSA 79.48, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc2ccccc2)c1
InChIKey: XTBKFOAYVDHFJB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 523.66, ALogP 4.75, HBA 6, HBD 2, PSA 96.97, QED 0.33
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1O
InChIKey: KQQZSUCDRHHIEY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 356.42, ALogP 3.21, HBA 5, HBD 3, PSA 82.03, QED 0.66
Compound (SMILES): N#Cc1ccccc1COc1cc(OCCCN2CCCC2)ccc1C(=O)Nc1ccccc1
InChIKey: KDIRZGYSZKYRRI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 455.56, ALogP 5.25, HBA 5, HBD 1, PSA 74.59, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1F
InChIKey: VGLMPJVZYHYTNL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.54, ALogP 5.52, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): N#Cc1cccc(COc2cc(OCCCN3CCCC3)ccc2C(=O)Nc2ccccc2)c1
InChIKey: UKLUMOLHRXQOCZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 455.56, ALogP 5.25, HBA 5, HBD 1, PSA 74.59, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(OCCCN2CCCC2)cc1OCc1cccc(F)c1
InChIKey: QVJDNWLZJIZKGA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 448.54, ALogP 5.52, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(OCCCN2CCCC2)cc1OCc1cccnc1
InChIKey: XFCYMZZCMMPFCX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 431.54, ALogP 4.78, HBA 5, HBD 1, PSA 63.69, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccn1
InChIKey: XROYXJTUYJBTOK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 431.54, ALogP 4.78, HBA 5, HBD 1, PSA 63.69, QED 0.47
Compound (SMILES): O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ncccc12)N1CCNCC1
InChIKey: VHAVRPLZUYUHQH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 398.47, ALogP 3.86, HBA 5, HBD 1, PSA 59.39, QED 0.57
Compound (SMILES): Cc1ccccc1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1
InChIKey: GPEHOBIPHPZDPZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 412.49, ALogP 4.17, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): O=C(c1c(Oc2ccccc2F)n(-c2ccccc2)c2ncccc12)N1CCNCC1
InChIKey: WBEBFEQTTHPTOE-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.46, ALogP 4, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): Cc1cccc(F)c1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1
InChIKey: JDCGDQRYILBLKZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.48, ALogP 4.31, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1
InChIKey: FGXWBCNBIGDNMX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.48, ALogP 4.31, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): Cc1c(F)cccc1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1
InChIKey: JVHGQRPZNPTLKM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 430.48, ALogP 4.31, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): Cc1c(F)cc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1
InChIKey: MKTMQFYFWHFMOG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.47, ALogP 4.45, HBA 5, HBD 1, PSA 59.39, QED 0.5
Compound (SMILES): O=C(c1c(Cc2ccccc2)n(-c2ccccc2)c2ncccc12)N1CCNCC1
InChIKey: DAIXTEOAJVXVHZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 396.49, ALogP 3.66, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1
InChIKey: QNKUTFXXLHMLSS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 428.51, ALogP 4.11, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1
InChIKey: USWPHVRQAASSRK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins followed by 30 mins incubation in mouse C57BL/6 plasma by spectrofluorometry
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 446.48, ALogP 4.02, HBA 6, HBD 2, PSA 79.62, QED 0.5
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1
InChIKey: LVKQNSIMDFNLNA-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins followed by 30 mins incubation in mouse C57BL/6 plasma by spectrofluorometry
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.51, ALogP 3.81, HBA 5, HBD 2, PSA 70.39, QED 0.5
Compound (SMILES): COc1cnc2c(c1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIKey: XHDCGEFSIZPOAO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 458.54, ALogP 4.12, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): COc1ccc2c(C(=O)N3CCNCC3)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c2n1
InChIKey: IKWFGNJJSNUOSY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.51, ALogP 4.32, HBA 6, HBD 1, PSA 68.62, QED 0.48
Compound (SMILES): COc1ccc2c(C(=O)N3CCNCC3)c(Oc3c(C)cccc3C)n(-c3ccccc3)c2n1
InChIKey: UTIAQHRNBZVNAX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.55, ALogP 4.49, HBA 6, HBD 1, PSA 68.62, QED 0.48
Compound (SMILES): CCc1ccnc2c1c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1
InChIKey: PNQJBYVCKZISRC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 458.54, ALogP 4.87, HBA 5, HBD 1, PSA 59.39, QED 0.46
Compound (SMILES): CCc1ccnc2c1c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIKey: FEQNTRIAFPQKEF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.57, ALogP 4.67, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1
InChIKey: YEYFUMWNQOEBOO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 472.56, ALogP 5.26, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): CCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Oc1c(C)cccc1C)n2-c1ccccc1
InChIKey: YXTSVRJJSDKPBM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 468.6, ALogP 5.43, HBA 5, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): CCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIKey: HCHHKVCPWIBETD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 470.59, ALogP 5.06, HBA 4, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): Cc1ccccc1Oc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1
InChIKey: ORUHPWOPDTWXMU-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 412.49, ALogP 4.17, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1
InChIKey: LDCODRLKXBCZOO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 430.48, ALogP 4.31, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): Cc1c(F)cccc1Oc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1
InChIKey: MPYQQGSSQREHPC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 430.48, ALogP 4.31, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): Cc1c(F)cc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1
InChIKey: KCNCOEDICAEBKM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 448.47, ALogP 4.45, HBA 5, HBD 1, PSA 59.39, QED 0.5
Compound (SMILES): O=C(c1c(Cc2ccccc2)n(-c2ccccc2)c2ccncc12)N1CCNCC1
InChIKey: ZGFQKPLRSCUGKG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 396.49, ALogP 3.66, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1ccccc1Cc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1
InChIKey: YYXOBLRWMXSFRI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 410.52, ALogP 3.97, HBA 4, HBD 1, PSA 50.16, QED 0.55
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1
InChIKey: CNDQNTONAJHECD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins followed by 30 mins incubation in mouse C57BL/6 plasma by spectrofluorometry
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 428.51, ALogP 4.11, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=C(c1c(Cc2c(F)cccc2Cl)n(-c2ccccc2)c2ccncc12)N1CCNCC1
InChIKey: CQCKANIIWHCLDP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.93, ALogP 4.45, HBA 4, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2C1CCCCC1
InChIKey: ORAQZJSDWMMXBV-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 464.59, ALogP 4.63, HBA 5, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIKey: CWPRVVDOSCKMSI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins followed by 30 mins incubation in mouse C57BL/6 plasma by spectrofluorometry
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 458.54, ALogP 4.12, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1
InChIKey: UTMWQGYUOMAOTA-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 460.51, ALogP 4.32, HBA 6, HBD 1, PSA 68.62, QED 0.48
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cnc(O)cc2n1-c1ccccc1
InChIKey: IORKATLIJSVWBH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 446.48, ALogP 4.02, HBA 6, HBD 2, PSA 79.62, QED 0.5
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cnc(O)cc2n1C1CCCCC1
InChIKey: LYOZSXVXVCFMQB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.56, ALogP 4.33, HBA 5, HBD 2, PSA 70.39, QED 0.62
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cnc(O)cc2n1-c1ccccc1
InChIKey: GYNNSHNCWDYJGI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 444.51, ALogP 3.81, HBA 5, HBD 2, PSA 70.39, QED 0.5
Compound (SMILES): COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Oc1c(C)cccc1C)n2C1CCCCC1
InChIKey: JFVNWDPYWXLXMY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 462.59, ALogP 5, HBA 6, HBD 1, PSA 68.62, QED 0.58
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2cnc(O)cc2n1C1CCCCC1
InChIKey: GCANNBBXPSMLMC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.57, ALogP 4.7, HBA 6, HBD 2, PSA 79.62, QED 0.6
Compound (SMILES): CCCc1cc(-c2nc(-c3cccs3)cs2)ccn1
InChIKey: OHCBMYMUPIIOHV-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 286.42, ALogP 4.89, HBA 4, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): Cc1ccc(-c2csc(-c3ccccc3)n2)cc1
InChIKey: RGQZKXSQOVPMHZ-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 251.35, ALogP 4.79, HBA 2, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): CCCc1cc(-c2ccc(-c3ccc(C)cc3)cc2)ccn1
InChIKey: YFSRLIVDAWXGDM-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.41, ALogP 5.68, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): CCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1
InChIKey: WAUMGXOXXFKMTR-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 280.4, ALogP 4.74, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CCCc1cc(-c2nc(-c3ccccc3)cs2)ccn1
InChIKey: YDCHGQNVVRRQLA-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 280.4, ALogP 4.82, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(F)cc3)cs2)ccn1
InChIKey: QKZNZFDVQQFDLV-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 298.39, ALogP 4.96, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(OC(=O)c4ccccc4)cc3)cs2)ccn1
InChIKey: UTQIDXTXWUQIBV-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 400.5, ALogP 6.04, HBA 5, HBD 0, PSA 52.08, QED 0.29
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(OC)cc3)cs2)ccn1
InChIKey: UVUVXLDIFQWHBY-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 310.42, ALogP 4.83, HBA 4, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): CCCc1cc(-c2nc(-c3cccc(OC)c3)cs2)ccn1
InChIKey: UBPWKUGAPZVWQE-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 310.42, ALogP 4.83, HBA 4, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): CCCc1cc(-c2nc(-c3ccccc3OC)cs2)ccn1
InChIKey: UIQZGUHSTKZKGY-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 310.42, ALogP 4.83, HBA 4, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(O)cc3)cs2)ccn1
InChIKey: UBVHKWIDYFYLLR-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 296.4, ALogP 4.53, HBA 4, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CCCc1cc(-c2nc(-c3cccc(O)c3)cs2)ccn1
InChIKey: HFSRZCFVFOUVKU-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 296.4, ALogP 4.53, HBA 4, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CCCc1cc(-c2nc(-c3ccccc3O)cs2)ccn1
InChIKey: NJCQOVROHVLZKB-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 296.4, ALogP 4.53, HBA 4, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(N)cc3)cs2)ccn1
InChIKey: QKFIOIFLEOWEFH-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 295.41, ALogP 4.41, HBA 4, HBD 1, PSA 51.8, QED 0.73
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(NC(C)C)cc3)cs2)ccn1
InChIKey: GOKVUOGCZQKXQS-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.49, ALogP 5.64, HBA 4, HBD 1, PSA 37.81, QED 0.63