lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)Sc1ncnc(Sc3cccc(Br)c3)c1NC2
InChIKey: BAQNBDHDQVLTGP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 462.39, ALogP 5.48, HBA 7, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): O=C(NCc1cccc2cc(CN3CCOCC3)cnc12)c1ccc(-c2ccc(F)cc2)nc1
InChIKey: ANSMNWSPUJNZNM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by radioligand binding assay
Measurement: Ki = 20119 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.52, ALogP 4.2, HBA 5, HBD 1, PSA 67.35, QED 0.47
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCC(C)(C)CC5)C4)C3)s2)cc1
InChIKey: SNEDKHAEXHCVBN-FTJBHMTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 536.79, ALogP 5.88, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): COc1ccc2nc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4[C@H](OC)O[C@H](C)[C@@H]34)ccc2c1
InChIKey: XAFWFRHJOHTHQL-RNKGODBRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 407.55, ALogP 5.71, HBA 4, HBD 0, PSA 40.58, QED 0.65
Compound (SMILES): CC(C)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1
InChIKey: KGJJXYKXFVQFOX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 328.45, ALogP 4.58, HBA 3, HBD 0, PSA 43.37, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3cc(Cl)ccc3F)c1NC2
InChIKey: WCMSKFSDZXTGKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.81, ALogP 4.75, HBA 7, HBD 2, PSA 77.53, QED 0.65
Compound (SMILES): N=C(N)NCc1ccc(B(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: OIPOZZFXEULLIS-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of f11a
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 193.01
Compound (SMILES): O=C(CCNC(=O)C(F)(F)F)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: LBTODCUSAJWMJM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.5, ALogP 3.8, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): CCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: JFWGDNMHRRUUTG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.57, ALogP 3.44, HBA 3, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WTPXLBTVBOBEDI-JURIQKAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 789.98, ALogP 2.86, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1Cl
InChIKey: PUUDGTZGLNQIEC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 444.76, ALogP 6.69, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1O
InChIKey: MHHIKAWBIICJFK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.32, ALogP 5.74, HBA 3, HBD 2, PSA 62.22, QED 0.53
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3cnccc32)CC1
InChIKey: SOCATQIHRLYPTR-VWLOTQADSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 577.57, ALogP 4.26, HBA 7, HBD 2, PSA 115.95, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2ccc(C3CCCCC3)cc2)ccc1OC1CCN(C)C1
InChIKey: SYLMCKIDPXBTJT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 408.54, ALogP 5.08, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): CCN(Cc1cccnc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FWZYPDLJUKHKNM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 378.32, ALogP 4.42, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): CCN(Cc1ccncc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: OLIMPPLJAGRECO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.32, ALogP 4.42, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)Sc1ncnc(Sc3cccc(Cl)c3)c1NC2
InChIKey: DEKIBPPKPXYNSY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 417.94, ALogP 5.38, HBA 7, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(Nc3cccc(Br)c3)c1NC2
InChIKey: GMVZFARWPGHHOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.29, ALogP 4.67, HBA 7, HBD 3, PSA 80.33, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCCCC5CCCCC5)C4)C3)s2)c(C)c1
InChIKey: PLKVEFSFRBCFIF-FTJBHMTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 566.81, ALogP 6.02, HBA 5, HBD 1, PSA 65.12, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCC(C)(C)CC5)C4)C3)s2)cc1
InChIKey: CDCAONXIZIKXEJ-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 538.76, ALogP 5.32, HBA 5, HBD 1, PSA 65.12, QED 0.54
Compound (SMILES): CN(c1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: XZXRRLCYZMHHQT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 594.38, ALogP 5.18, HBA 6, HBD 2, PSA 121.21, QED 0.37
Compound (SMILES): C[C@H]1OC[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4ccccc4n3)[C@@H]21
InChIKey: DQKAGLFEDMICDT-UUYHGWPESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.5, ALogP 5.73, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCC1CCN(C)CC1
InChIKey: JARRHXQJNGEMMS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.91, ALogP 4.9, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): CC(=O)NC(Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WUNPBVOUZWDDSI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 540.71, ALogP 3.98, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): O=C(O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MEVFKTVEGJUHHI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 380.49, ALogP 3.59, HBA 3, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): Nc1cc(-c2ncccc2C(F)(F)F)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: IIDQIRKPHZXDCO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 425.33, ALogP 5.62, HBA 3, HBD 2, PSA 68.01, QED 0.42
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: GIFRDPGHVDVPRL-CVDCTZTESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 488.65, ALogP 3.81, HBA 4, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)O)sc(S(C)(=O)=O)c2C#N)cc1
InChIKey: LJUFNIFNORSETG-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.46, ALogP 3.69, HBA 5, HBD 1, PSA 95.23, QED 0.9
Compound (SMILES): CN(C)c1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: OLCMVCLJBGXVTE-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 328.44, ALogP 4.35, HBA 4, HBD 1, PSA 64.33, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)O)sc(N3CCCC3)c2C#N)cc1
InChIKey: VOLVHVOAIIZMJZ-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 1009 nM (pChEMBL 6)
Descriptors: MW 354.48, ALogP 4.88, HBA 4, HBD 1, PSA 64.33, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(NCc3ccc(F)c(Cl)c3)c1NC2
InChIKey: UAMSEIYEHHABIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.86, ALogP 4.57, HBA 7, HBD 3, PSA 80.33, QED 0.56
Compound (SMILES): COc1cccc(CNc2ncnc3c2NCc2cc(OC)c(OC)cc2N3)c1
InChIKey: RDWCIHJLPRFOAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.45, ALogP 3.78, HBA 8, HBD 3, PSA 89.56, QED 0.58
Compound (SMILES): O=C(NCc1cccc2cc(CN3CCC(O)CC3)cnc12)c1ccc(-c2ccc(F)cc2)nc1
InChIKey: OXDSBFVOYQFPLX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by radioligand binding assay
Measurement: Ki = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 470.55, ALogP 4.32, HBA 5, HBD 2, PSA 78.35, QED 0.44
Compound (SMILES): COC(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIKey: MFECYDRNZFGTFU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 430.23, ALogP 3.52, HBA 6, HBD 3, PSA 122.16, QED 0.64
Compound (SMILES): CC(C)NC(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIKey: OATSKYKDVWYSQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 457.3, ALogP 3.87, HBA 5, HBD 4, PSA 124.96, QED 0.5
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](/C=C/c3ccc4ccccc4n3)[C@H]12
InChIKey: DFTOADVWCLCZHK-IXQGIAJXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.47, ALogP 5.17, HBA 3, HBD 0, PSA 39.19, QED 0.55
Compound (SMILES): COc1ccc2nc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@@H]4[C@H]3[C@@H](C)O[C@H]4O)ccc2c1
InChIKey: DGHHIEKFFPEAHX-RDDFYIQWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 393.53, ALogP 5.05, HBA 4, HBD 1, PSA 51.58, QED 0.79
Compound (SMILES): O=C1CC(=O)OC(CCc2ccc(O)cc2)(C2CCC2)C1
InChIKey: UDFALRZULFYCQB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 288.34, ALogP 2.77, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): C#Cc1cccc(Nc2ncnc3c2NCc2cc(OC)c(OC)cc2O3)c1
InChIKey: IGRBIMXHNRBCQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 374.4, ALogP 3.94, HBA 7, HBD 2, PSA 77.53, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc(Br)cc3)c1NC2
InChIKey: JUHZTQQKQKFEMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 429.27, ALogP 4.72, HBA 7, HBD 2, PSA 77.53, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl
InChIKey: RFHMFKAFXHHIGW-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 44160 nM (pChEMBL 4.360000133514404)
Descriptors: MW 280.71, ALogP 2.14, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl
InChIKey: BAKBIOFRSIUKMG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 294.74, ALogP 2.53, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: PTRJVLCUGFRMIG-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 313.42, ALogP 4.84, HBA 3, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)O)sc(C(F)(F)F)c2C#N)cc1
InChIKey: IEKNNRQNPQYALN-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 353.37, ALogP 5.3, HBA 3, HBD 1, PSA 61.09, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(SC)c(C#N)c1-c1ccc(C(C)(C)C)cc1
InChIKey: ITBKXYIQENUVSN-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 359.52, ALogP 5.48, HBA 5, HBD 0, PSA 50.09, QED 0.54
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccc4c(c3)OCO4)nc2c1)c1ccccc1Cl
InChIKey: PJVQVFHLQKKXOY-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 391.81, ALogP 4.86, HBA 4, HBD 2, PSA 76.24, QED 0.52
Compound (SMILES): COc1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: ZDPLAECUGFFDLN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.59, ALogP 6.24, HBA 5, HBD 1, PSA 60.03, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(NCc3ccccc3)c1NC2
InChIKey: SLYLBACSXAVTAA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.42, ALogP 3.78, HBA 7, HBD 3, PSA 80.33, QED 0.64
Compound (SMILES): O=C(NCc1cccc2cc(CN3CCC(O)CC3)cnc12)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: OLFNWPFUFOIYFQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by radioligand binding assay
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 469.56, ALogP 4.93, HBA 4, HBD 2, PSA 65.46, QED 0.42
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCCCC5CCCCC5)C4)C3)s2)cc1
InChIKey: HSBYKICVURQRFP-IZLXSDGUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 550.81, ALogP 6.27, HBA 4, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIKey: JXXOSNFBTRSEIJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.23, ALogP 3.3, HBA 5, HBD 3, PSA 112.93, QED 0.67
Compound (SMILES): CC1(C)CC(Nc2ccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)cc2)CC(C)(C)C1
InChIKey: CIJWJTCAZDLUFG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 510.45, ALogP 6.36, HBA 5, HBD 3, PSA 95.86, QED 0.4
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)CC(=O)O)cc2)c1Br
InChIKey: UYGDTHQGIZMLJM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 458.24, ALogP 2.75, HBA 6, HBD 4, PSA 150.23, QED 0.44
Compound (SMILES): O=C1CC(=O)OC(CCc2ccc(O)cc2)(C2CCCC2)C1
InChIKey: CFIQCJBHVRVOKY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 302.37, ALogP 3.16, HBA 4, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): CCc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@@H](CO)[C@H]2[C@@H](C)O)n1
InChIKey: WMICFKYVOABZPA-XMABPWNMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 343.51, ALogP 4.09, HBA 3, HBD 2, PSA 53.35, QED 0.85
Compound (SMILES): O=C1CC(=O)OC(CCc2ccc(O)cc2)(C2CCCCC2)C1
InChIKey: RZZODQPBBSDUQY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 316.4, ALogP 3.55, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(C)CC1
InChIKey: VDAKPUKXYCLOOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.65
Compound (SMILES): COCCN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: VAGCDXKHNHUMSZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated KB cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 460.94, ALogP 4.66, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): C[C@]12CCC3c4ccc(O)cc4C[C@@H](CCCCCCCC[C@H](CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)C3C1CCC2=O
InChIKey: SXPDQFMOOOYJJG-SZYNKQJLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ER (unknown origin) by luciferase reporter assay
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 700.72, ALogP 10.5, HBA 3, HBD 2, PSA 74.6, QED 0.13
Compound (SMILES): C[C@H]1O[C@H](Cc2ccc3ccccc3n2)C2[C@H]1[C@H](C(=O)O)C[C@@H]1CCCC[C@@H]21
InChIKey: XDUUDXGBZZFTEE-WXHJQBPYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.5, ALogP 4.71, HBA 3, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCO1
InChIKey: JZPVDDNAUOMUOJ-ORYQWCPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 485.55, ALogP 4.14, HBA 5, HBD 3, PSA 88.69, QED 0.46
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCO1
InChIKey: JZPVDDNAUOMUOJ-NDXORKPFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.55, ALogP 4.14, HBA 5, HBD 3, PSA 88.69, QED 0.46
Compound (SMILES): OC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: MUUGHUBMRJKYSW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.3, ALogP 5.57, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): CSc1c(C#N)c(-c2ccc(C(C)(C)C)cc2)c(C(=O)O)n1C
InChIKey: IOZCLHVNQRARRL-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 328.44, ALogP 4.28, HBA 4, HBD 1, PSA 66.02, QED 0.85
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)CCc2ccccc2)cc1C
InChIKey: CKKMHIDCPGJNCQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 485.63, ALogP 5.49, HBA 4, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN)cc2NC(=O)CCc2ccccc2)cc1C
InChIKey: ULLWLUHPSGMYNC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.54, ALogP 4.36, HBA 4, HBD 3, PSA 93.45, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CC#N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: IKAZQLOOWZWUHF-WYLITWLFSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 836.01, ALogP 2.18, HBA 8, HBD 7, PSA 234.49, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: IEWVBTBLEVZVBE-IVBFPXIYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 887.1, ALogP 3.51, HBA 7, HBD 7, PSA 210.7, QED 0.12
Compound (SMILES): COc1cc(NC(=O)c2cccc(Oc3ccccc3)c2)ccc1OCCN(C(C)C)C(C)C
InChIKey: GMVSZKGSMBLEJR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.59, ALogP 6.24, HBA 5, HBD 1, PSA 60.03, QED 0.37
Compound (SMILES): COc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: STWLTSSRVSGYBW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 426.6, ALogP 5.74, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): O=C(NCc1cccc2cc(CN3CC[C@H](O)C3)cnc12)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: WWFPLTOOWLSMHH-SANMLTNESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by radioligand binding assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455.53, ALogP 4.54, HBA 4, HBD 2, PSA 65.46, QED 0.45
Compound (SMILES): CS(=O)(=O)C1CCN(Cc2cnc3c(CNC(=O)c4ccc(-c5ccc(F)cc5)cc4)cccc3c2)CC1
InChIKey: NCXCBQOSUUZHJR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by radioligand binding assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 531.65, ALogP 4.98, HBA 5, HBD 1, PSA 79.37, QED 0.36
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)c3ccco3)cc2)c1Br
InChIKey: RHRKRRTZVKHMGD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 466.27, ALogP 4.18, HBA 6, HBD 3, PSA 126.07, QED 0.48
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)c3cccnc3)cc2)c1Br
InChIKey: PTBNMQSAVVUNTG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 477.29, ALogP 3.99, HBA 6, HBD 3, PSA 125.82, QED 0.47
Compound (SMILES): O=C1CC(=O)OC(CCc2ccccc2)(C2CCCC2)C1
InChIKey: POYOOAMAMWBHCX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 286.37, ALogP 3.45, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): COc1ccc2nc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@@H](CO)[C@H]3[C@@H](C)O)ccc2c1
InChIKey: SYAKWKHSZASVSS-ZIWANMDKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 395.54, ALogP 4.69, HBA 4, HBD 2, PSA 62.58, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1
InChIKey: DIBGTMXGHUALIU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of full-length HER2 phosphorylation transfected in in human MCF-7 cl.24 cells after 4 hrs by laser scanning fluorescence microplate cytometry
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 459.91, ALogP 3.5, HBA 7, HBD 2, PSA 102.6, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc(F)cc3)c1NC2
InChIKey: VXNUNRFSHHUSIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.37, ALogP 4.09, HBA 7, HBD 2, PSA 77.53, QED 0.72
Compound (SMILES): COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nncn3C)=C(O)O2)cc1Cl
InChIKey: GCXCWRFPXMMGIU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 463.99, ALogP 4.85, HBA 8, HBD 1, PSA 86.47, QED 0.63
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOC1
InChIKey: KCZCASKMAMEQLV-PGHIUSFISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.55, ALogP 3.99, HBA 5, HBD 3, PSA 88.69, QED 0.47
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CCOC1
InChIKey: ZWWCAZDZUZLYET-NDXORKPFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 501.55, ALogP 4.36, HBA 6, HBD 3, PSA 97.92, QED 0.44
Compound (SMILES): CSc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIKey: XVQDUFDWJSXDDR-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity against human GLUR2 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 348.43, ALogP 4.65, HBA 4, HBD 1, PSA 66.02, QED 0.7
Compound (SMILES): CSc1oc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: OPXKCSMQHPTQDF-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 1979 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.39, ALogP 4.54, HBA 4, HBD 1, PSA 74.23, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C#N)csc2C(=O)O)cc1
InChIKey: LXGOZTHYUCARGI-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 285.37, ALogP 4.28, HBA 3, HBD 1, PSA 61.09, QED 0.9
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O
InChIKey: ZBDOVGMSCLQXBM-HKEUSBCWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.4, ALogP -5.8, HBA 10, HBD 9, PSA 241.84, QED 0.17
Compound (SMILES): NC(N)=NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: GGEOXVKYZRLKAQ-HKEUSBCWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 364.4, ALogP -5.8, HBA 10, HBD 9, PSA 241.84, QED 0.17
Compound (SMILES): CN1CCN(c2nc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc3[nH]2)CC1
InChIKey: RHHYVOUXHADFMO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 476.99, ALogP 4.4, HBA 7, HBD 1, PSA 70.05, QED 0.42
Compound (SMILES): O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc(F)ccc2[nH]1
InChIKey: BOBJTKYEWIIZIB-WHCXFUJUSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 443.5, ALogP 2.54, HBA 4, HBD 5, PSA 111.29, QED 0.33
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccccc4)ccc3c2=O)ccc1OCCN1CCCC1
InChIKey: NTAIJZUEDLLUEW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.53, ALogP 4.54, HBA 6, HBD 0, PSA 56.59, QED 0.42
Compound (SMILES): CCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: KIBPLVVEBAJZRG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 560.84, ALogP 7.66, HBA 4, HBD 1, PSA 49.5, QED 0.31
Compound (SMILES): CN(C(=O)c1ccc(-c2ccccc2)s1)[C@H]1CCN(C(=O)N2CC[C@@H](NC3CCC(C)(C)CC3)C2)C1
InChIKey: YUTOYRGOUOLGGU-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 508.73, ALogP 5.31, HBA 4, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: MNOJJLPECUCOCM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 372.35, ALogP 5.21, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(Br)cc2)cc1
InChIKey: GLRHZCQPTZJNDY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.25, ALogP 5.07, HBA 2, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(C(=O)O)cc1)c1ccccc1
InChIKey: NFIGPODJIQQYKF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 561.91, ALogP 7, HBA 4, HBD 2, PSA 70, QED 0.28
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N[C@@H](C)C(C)C)C4)C3)cc2)cc1
InChIKey: XULKUYYYEVFEGD-ZGOJTZKKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.69, ALogP 4.89, HBA 3, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): CCN1C(N(C)C)=Nc2ccccc2C1CC(=O)NCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: HWGHVXQPQONJBP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 4102.04 nM (pChEMBL 5.389999866485596)
Descriptors: MW 523.63, ALogP 4.26, HBA 6, HBD 2, PSA 94.11, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3C(=O)O)cc2)cc1
InChIKey: WMBHNJXBHHHZFG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 374.44, ALogP 5, HBA 3, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): O=C1c2cccc(-c3nc4ccccc4nc3O)c2C2CCCN12
InChIKey: UTZHCLURYBFIGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 317.35, ALogP 3.29, HBA 4, HBD 1, PSA 66.32, QED 0.75
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: KRPHKEJLLOAKFV-UWJYYQICSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 501.55, ALogP 4.31, HBA 6, HBD 2, PSA 89.13, QED 0.52
Compound (SMILES): CC1(C)CN(C[C@@H](NC(=O)O[C@@H](CC2CCCCC2)C(=O)N2CCOCC2)C2CC2)c2ccc(F)cc21
InChIKey: XAXXJCXWAJJGKZ-RSXGOPAZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 515.67, ALogP 4.63, HBA 5, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): C[C@@H](CN1CC2(CC2)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: STUFXVTWLOTSDC-CYFREDJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 487.62, ALogP 3.99, HBA 5, HBD 1, PSA 71.11, QED 0.63
Compound (SMILES): CC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: FHZVTPGCCAIXIE-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.48, ALogP 2.51, HBA 2, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: NSUAFGOBAOEDGM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 347.5, ALogP 2.9, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CCCC4)cc3)cnc12
InChIKey: SWXKZPXOCFIGGY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 517.59, ALogP 4.87, HBA 9, HBD 1, PSA 108, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(C=O)cc1
InChIKey: LGHPIZFMMFDSPY-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate
Measurement: Ki = 1732 nM (pChEMBL 5.760000228881836)
Descriptors: MW 261.32, ALogP 1.71, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(/C=C\I)cc1
InChIKey: KQVBEYNRGLHRTA-UEDYQVLESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.25, ALogP 3.3, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2nccs2)cc1
InChIKey: GPTAGXQUMBWLOQ-HUUCEWRRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 3.02, HBA 5, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): Cc1nc2c(C(F)(F)F)nn(-c3ccc4onc(N)c4c3)c2c(=O)n1-c1ccc(-c2ccccc2CN2CC[C@@H](O)C2)cc1
InChIKey: XDCVKLLWXSIRHC-JOCHJYFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 601.59, ALogP 4.86, HBA 10, HBD 2, PSA 128.23, QED 0.29
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CN4)cc12
InChIKey: KWXHTGARBNTADQ-OAQYLSRUSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity to human f9a
Measurement: Ki > 41000 nM (pChEMBL 4.38700008392334)
Descriptors: MW 589.58, ALogP 4.88, HBA 9, HBD 3, PSA 125.68, QED 0.27
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(-n2c(=O)[nH]c3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3c2=O)c(F)c1
InChIKey: RLHFVSLDOHVUEA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 569.48, ALogP 2.99, HBA 11, HBD 2, PSA 145.79, QED 0.3
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4[nH]c(=O)n(-c5ccc(-c6ccccc6CN6CC[C@@H](O)C6)cc5)c(=O)c43)cc12
InChIKey: TWMNBFIQJQJQJW-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 603.56, ALogP 3.84, HBA 10, HBD 3, PSA 148.2, QED 0.27
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4[nH]c(=O)n(-c5ccc(-c6ccccc6CN6CCC(O)CC6)cc5)c(=O)c43)cc12
InChIKey: VIIILDBFJJEGDZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 617.59, ALogP 4.23, HBA 10, HBD 3, PSA 148.2, QED 0.26
Compound (SMILES): Nc1nc2c(C(F)(F)F)nn(-c3ccc4onc(N)c4c3)c2c(O)c1-c1ccc(-c2ccccc2CN2CCC(O)CC2)cc1
InChIKey: JKTNGLROJHNUKW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 615.62, ALogP 5.74, HBA 10, HBD 4, PSA 152.48, QED 0.19
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIKey: NOCUEAHMDXYTOU-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 330.39, ALogP 4.49, HBA 3, HBD 1, PSA 66.02, QED 0.77
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(C)cc3)cc2)c(C(=O)O)n1C
InChIKey: MOYFDFLARKLAIW-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 344.41, ALogP 4.8, HBA 3, HBD 1, PSA 66.02, QED 0.74
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)cc1C
InChIKey: YZVSFYVDNCWGEI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.58, ALogP 5.7, HBA 4, HBD 3, PSA 82.7, QED 0.38
Compound (SMILES): Cc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1-c1ccc(N(C)C)cc1
InChIKey: IIXPVVPLTZJXSU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 512.04, ALogP 6.48, HBA 7, HBD 0, PSA 55.95, QED 0.27
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=C(N)N)C[C@@H]2N=C(N)N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: MUSBFBILRXCFJV-HKEUSBCWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 406.44, ALogP -6.49, HBA 10, HBD 10, PSA 280.22, QED 0.15
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=C(N)N)C[C@@H]2N)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O
InChIKey: IEOOJLZDKUKIIZ-KXJULSOVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 406.44, ALogP -6.49, HBA 10, HBD 10, PSA 280.22, QED 0.15
Compound (SMILES): O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: JEPSAZWECLMRJP-WHCXFUJUSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.96, ALogP 3.05, HBA 4, HBD 5, PSA 111.29, QED 0.32