lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(C(=O)NC2CCCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZUULGHRKDMXGPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 476.84, ALogP 7.26, HBA 3, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)c1ccc(N2CCNCC2)c2ccccc12
InChIKey: NJRFCKCOJZWNOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5 Hydroxy tryptamine 6 receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 316.4, ALogP 3.48, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CC(C)=CCC[C@@]1(C)CCC[C@]2(C)[C@@H](Cc3cc(C(=O)O)ccc3O)C(C)=CC[C@@H]12
InChIKey: IIMZFSAVKIVVHG-DAANFHMWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of His-tagged human reticulocyte 15-lipoxygenase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.6, ALogP 7.16, HBA 2, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCCCc2c[nH]c3ccccc23)cc1
InChIKey: RKYPODCZFCWBLQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.57, ALogP 5.2, HBA 2, HBD 2, PSA 61.96, QED 0.44
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)o1
InChIKey: MFRIYTWAZMUFJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.75, ALogP 6.1, HBA 4, HBD 1, PSA 58.37, QED 0.52
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: JGCUZSUEHKDLTE-YDHSSHFGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.45, ALogP 4.86, HBA 3, HBD 2, PSA 94.91, QED 0.64
Compound (SMILES): N=C(N)Nc1ccc(C(=O)NCCCC[C@@H]2NC(=O)[C@H](CCCCNC(=O)CN3CCN=C3N)NC2=O)cc1
InChIKey: HLTUUXMJWBLIRW-OALUTQOASA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory concentration against tryptase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 542.65, ALogP -1.21, HBA 8, HBD 8, PSA 219.92, QED 0.08
Compound (SMILES): Cn1c(=O)n(C2CCN(CC(O)Cn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2cc(Cl)ccc21
InChIKey: QXIOGFFGXFJNOS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 667.15, ALogP 3.89, HBA 9, HBD 1, PSA 105.6, QED 0.32
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2C[C@@H](O)CN2CCC(n3c(O)nc4ccc(Cl)cc43)CC2)C1
InChIKey: SVNPCROCRJHPKS-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 597.55, ALogP 4.82, HBA 8, HBD 2, PSA 99.65, QED 0.33
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)cc1
InChIKey: JVKZLEZXLNTXPZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 481.06, ALogP 6.74, HBA 2, HBD 2, PSA 61.96, QED 0.25
Compound (SMILES): CCCCNC(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: JNVFOALULKVPFX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 515.64, ALogP 5.63, HBA 4, HBD 3, PSA 104.2, QED 0.21
Compound (SMILES): CC(C)c1ccc2c(c1)c(C(=O)CSC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: IWVRJWTWVFOTMA-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 514.13, ALogP 7.83, HBA 4, HBD 1, PSA 59.3, QED 0.3
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ZNCZVHCYBGHCHA-XPIZARPCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.48, ALogP 4.92, HBA 4, HBD 2, PSA 94.91, QED 0.63
Compound (SMILES): Cn1c(C(=O)N2CCCCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIKey: OOCSSGMNPWJQRK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 414.34, ALogP 5.69, HBA 3, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.c1ccc(Cc2ccc(N3CCNCC3)c3ccccc23)cc1
InChIKey: AJNBAJOZMNCQBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5 Hydroxy tryptamine 6 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 302.42, ALogP 3.84, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCc3c[nH]c4ccccc34)cccc12
InChIKey: FLXFAXABPSTODQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 393.51, ALogP 3.91, HBA 3, HBD 2, PSA 65.2, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: VPIUVBLEDIDJQZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.41, ALogP 3, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): O=C(NC1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)o1
InChIKey: PURDSVFWSRTGGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.77, ALogP 7.03, HBA 3, HBD 1, PSA 55.13, QED 0.46
Compound (SMILES): O=C(O)[C@H]1C[C@@](Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1
InChIKey: XHTFCPDOJVIKHA-MCEYFSPLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 497.47, ALogP 5.06, HBA 3, HBD 2, PSA 94.91, QED 0.5
Compound (SMILES): Cn1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1Cl
InChIKey: KHIOIDKKUYQDMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 463.8, ALogP 5.85, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): N=C(N)NCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(=O)Nc2cccc(C(=N)N)c2)NC1=O
InChIKey: JXAFVCMYZWYOBR-KBPBESRZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory concentration against tryptase
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.51, ALogP -1.95, HBA 6, HBD 9, PSA 228.17, QED 0.1
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2C[C@H](O)CN2CCC(n3c(O)nc4ccc(Cl)cc43)CC2)C1
InChIKey: SVNPCROCRJHPKS-HSZRJFAPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 597.55, ALogP 4.82, HBA 8, HBD 2, PSA 99.65, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)NNc2ccc(C(=O)O)cc2)cc1
InChIKey: FQKKIYOHCHXEOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 394.48, ALogP 1.48, HBA 5, HBD 5, PSA 133.88, QED 0.21
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OCC)cc3)[nH]c3ccccc23)cc1
InChIKey: GHHDQBWLVIEYFI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.67, ALogP 6.49, HBA 3, HBD 2, PSA 71.19, QED 0.22
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccccc1
InChIKey: VQWPYIMGTZFQAI-XPIZARPCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 401.48, ALogP 3.91, HBA 4, HBD 2, PSA 94.91, QED 0.77
Compound (SMILES): NC(Cc1ccccc1)C(=O)NC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: YPMOIUPHRIEZSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.53, ALogP 0.44, HBA 5, HBD 4, PSA 127.31, QED 0.49
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccc(Cl)cc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YGJRNJNOXGXLHG-YDHSSHFGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 497.9, ALogP 5.52, HBA 3, HBD 2, PSA 94.91, QED 0.55
Compound (SMILES): NC(=O)CC(N)C(=O)NC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: JWIZNJQOBRITIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 373.46, ALogP -1.93, HBA 6, HBD 5, PSA 170.4, QED 0.35
Compound (SMILES): NCCCN1CCN(CCCN/N=C(\S)NCCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: GMADAIONXCOQMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 457.67, ALogP -0.39, HBA 7, HBD 5, PSA 129.08, QED 0.1
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)o1
InChIKey: BIZJFTJNAACPRG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 450.75, ALogP 6.1, HBA 4, HBD 1, PSA 58.37, QED 0.52
Compound (SMILES): C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: TYRVIKZDGAYQPA-FTRWYGJKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.37, ALogP 3.84, HBA 3, HBD 2, PSA 94.91, QED 0.78
Compound (SMILES): Cn1c(C(=O)NN2CCOCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIKey: MKEFXWPVEOSDAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 431.32, ALogP 4.04, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): Cn1c(C(=O)NC2CCCCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1Cl
InChIKey: XLCPMQYEPILYFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 462.81, ALogP 6.78, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccccc1)c1ccc(N2CCNCC2)c2ccccc12
InChIKey: BKBHSSHBNZIYHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5 Hydroxy tryptamine 6 receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 352.46, ALogP 3.08, HBA 4, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): N=C(N)NCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(=O)Nc2cccc(C(=N)N)c2)NC1=O
InChIKey: BOWVXWXNKIXJFL-GJZGRUSLSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory concentration against tryptase
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 473.54, ALogP -1.56, HBA 6, HBD 9, PSA 228.17, QED 0.1
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3c(C)cccc23)cc1
InChIKey: KKFASURFJRLYRD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 384.55, ALogP 4.73, HBA 2, HBD 2, PSA 61.96, QED 0.52
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccc(C)cc23)cc1
InChIKey: SZDGBHYZQZFEKR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 384.55, ALogP 4.73, HBA 2, HBD 2, PSA 61.96, QED 0.52
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc(Cl)cc1
InChIKey: ZFLUJTBCVBKSES-XPIZARPCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 435.93, ALogP 4.56, HBA 4, HBD 2, PSA 94.91, QED 0.69
Compound (SMILES): Cn1c(C(=O)NN2CCOCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KRZVOZRFWPFNCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 465.77, ALogP 4.69, HBA 5, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(n3c(O)nc4ccc(Cl)cc43)CC2)C1
InChIKey: OXTVZNSEMSDNET-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 617.07, ALogP 4.88, HBA 8, HBD 2, PSA 99.65, QED 0.32
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(n3c(O)nc4ccc(Cl)cc43)CC2)C1
InChIKey: OXTVZNSEMSDNET-HSZRJFAPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 617.07, ALogP 4.88, HBA 8, HBD 2, PSA 99.65, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(Cl)c3)nn2CCCN2CCC(n3c(O)nc4ccccc43)CC2)C1
InChIKey: MKYGARNTUSGEEH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 603.58, ALogP 4.96, HBA 8, HBD 1, PSA 96.49, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(n3c(O)nc4ccc(Cl)cc43)CC2)C1
InChIKey: DTHYSTMEINIJIK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 637.13, ALogP 5.32, HBA 8, HBD 1, PSA 96.49, QED 0.29
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(C(F)(F)F)cc3)[nH]c3ccccc23)cc1
InChIKey: KUSFUQUHGFZZCU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.61, ALogP 7.11, HBA 2, HBD 2, PSA 61.96, QED 0.22
Compound (SMILES): O=C(NC1CCCCC1)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)o1
InChIKey: RNHYSCQRYBZZBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.77, ALogP 7.03, HBA 3, HBD 1, PSA 55.13, QED 0.46
Compound (SMILES): CCCC[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: RUWGNNQAGVSHCP-YDHSSHFGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 463.45, ALogP 5.01, HBA 3, HBD 2, PSA 94.91, QED 0.6
Compound (SMILES): COc1ccccc1[C@H]1[C@@H](C(=O)O)C[C@@](CC(C)C)(C(=O)O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: OUTVMSLRCKASPE-WXVUKLJWSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 493.48, ALogP 4.87, HBA 4, HBD 2, PSA 104.14, QED 0.57
Compound (SMILES): CCCCCCNC(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1C
InChIKey: XJBUKBVGKPTQFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 430.38, ALogP 6.37, HBA 3, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: MYLBBSJYYQMPIR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 541.67, ALogP 6.16, HBA 4, HBD 3, PSA 104.2, QED 0.22
Compound (SMILES): CCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: ABRITLIVAGXION-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.44, ALogP 3.25, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NC3CCCCC3)n(C)c2-c2ccc(C)cc2)cc1
InChIKey: ZXRHTIKQXHNMFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.53, ALogP 5.43, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): Cn1c(C(=O)NC2CCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NLHNOVPBFCSLAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 448.78, ALogP 6.39, HBA 3, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): Cn1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl
InChIKey: MLLKJQJPAAWFLN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.24, ALogP 6.5, HBA 4, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): CN(CCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(=O)Nc2cccc(C(=N)N)c2)NC1=O)C(=N)N
InChIKey: GOEOXPFKEHMXCH-HOTGVXAUSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory concentration against tryptase
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 487.57, ALogP -1.22, HBA 6, HBD 8, PSA 219.38, QED 0.1
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(n3c(O)nc4ccccc43)CC2)C1
InChIKey: QSFYIXJDDHTGHC-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 602.68, ALogP 4.67, HBA 8, HBD 1, PSA 96.49, QED 0.33
Compound (SMILES): Cn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(Cl)c(Cl)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2ccccc21
InChIKey: YQQYXWVMTOUJTM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 617.6, ALogP 4.56, HBA 8, HBD 0, PSA 85.37, QED 0.3
Compound (SMILES): CCCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: DHHUHVGQVFUMSC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 342.46, ALogP 3.64, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccc(F)cc23)cc1
InChIKey: OTZCZPIFQCIOQZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.51, ALogP 4.56, HBA 2, HBD 2, PSA 61.96, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)o1
InChIKey: UOUDMDWYPIHYDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.21, ALogP 7.68, HBA 3, HBD 1, PSA 55.13, QED 0.41
Compound (SMILES): NCCC[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: GKZGETCZTLCTRY-SPEDKVCISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.44, ALogP 3.56, HBA 4, HBD 3, PSA 120.93, QED 0.58
Compound (SMILES): Cc1ccc([C@H]2[C@@H](C(=O)O)C[C@@](CC(C)C)(C(=O)O)N2C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: XBRFYNOPLQCZQA-SKPFHBQLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.48, ALogP 5.17, HBA 3, HBD 2, PSA 94.91, QED 0.6
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3cc(F)ccc23)cc1
InChIKey: BDDKCELRGWTMAU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 388.51, ALogP 4.56, HBA 2, HBD 2, PSA 61.96, QED 0.53
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cc(OC)ccc3OC)[nH]c3ccccc23)cc1
InChIKey: ZGCVIPCIKJCJJQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.67, ALogP 6.11, HBA 4, HBD 2, PSA 80.42, QED 0.23
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCCCC3)n(C)c2-c2ccc(C)cc2)cc1
InChIKey: ODFUPIJXHKDJJI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 373.5, ALogP 5, HBA 3, HBD 0, PSA 38.13, QED 0.65
Compound (SMILES): Cn1c(C(=O)NC2CCCCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JQWWOHUHTHGKFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.84, ALogP 7.17, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): Cn1c(C(=O)NC(C)(C)C)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIKey: KSOFDKXGGLAUJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.33, ALogP 5.59, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): Cn1c(C(=O)NC2CCCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl
InChIKey: NEBMIUBQXFYAHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 497.25, ALogP 7.43, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cccc3ccccc23)cc1
InChIKey: WJMHQZIDRDGGIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5 Hydroxy tryptamine 6 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 283.35, ALogP 3.25, HBA 3, HBD 1, PSA 60.16, QED 0.73
Compound (SMILES): NNC(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: OMNXIFNMZCZTDR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 474.54, ALogP 3.71, HBA 5, HBD 4, PSA 130.22, QED 0.16
Compound (SMILES): CCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: ZDWCCCTVMQMVQG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 356.49, ALogP 4.03, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)o1
InChIKey: BLUOGHRTHJKGCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.2, ALogP 6.75, HBA 4, HBD 1, PSA 58.37, QED 0.44
Compound (SMILES): N=C(N)NCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(=O)Nc2cccc(C(=N)N)c2)NC1=O
InChIKey: CZBJLAPDTYLGBJ-HOTGVXAUSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory concentration against tryptase
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 487.57, ALogP -1.17, HBA 6, HBD 9, PSA 228.17, QED 0.09
Compound (SMILES): N=C(N)NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(=O)Nc2cccc(C(=N)N)c2)NC1=O
InChIKey: SUHBTOMKHJCWKW-FNTJJFKWSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory concentration against tryptase
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 738.85, ALogP 1.74, HBA 8, HBD 10, PSA 266.5, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(=O)Nc2cccc(C(=N)N)c2)NC1=O
InChIKey: FQVSWYBJKVCHQP-VABKMULXSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory concentration against tryptase
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 620.72, ALogP -0.37, HBA 7, HBD 10, PSA 257.27, QED 0.07
Compound (SMILES): N#Cc1cccc(Nc2ncc(C(=O)c3ccccc3F)s2)c1
InChIKey: RYTJJOHRBJAEGM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against Neuropeptide Y receptor type 5 in mouse
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 323.35, ALogP 4.13, HBA 5, HBD 1, PSA 65.78, QED 0.73
Compound (SMILES): C[C@@H]1c2cc(O)ccc2O[C@@H](c2ccc(OCCN3CCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: XPVKGTWRXBSJKO-LHXLBICKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 445.56, ALogP 5.59, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): COc1ccc2c(c1)nc(O)n2C1CCN(CC(O)Cn2nc(-c3ccc(Br)cc3)c3c2CCN(C(C)=O)C3)CC1
InChIKey: YMQLLQKQRQQXHP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 623.55, ALogP 3.98, HBA 9, HBD 2, PSA 108.88, QED 0.32
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(O)nc4ccccc43)CC2)C1
InChIKey: BAMHKNGMDRDKAR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 563.1, ALogP 4.17, HBA 8, HBD 2, PSA 99.65, QED 0.37
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(OC(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(O)nc4ccccc43)CC2)C1
InChIKey: NCLYEACPZRWZCW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 598.63, ALogP 4.11, HBA 9, HBD 2, PSA 108.88, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2CCc2ccccc2)cc1
InChIKey: PFVZUFYWEWQFKU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.43, ALogP 4.31, HBA 4, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccccc1C(F)(F)F
InChIKey: GMRIQTRWKFWFGF-OXTHUFEASA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.48, ALogP 4.92, HBA 4, HBD 2, PSA 94.91, QED 0.63
Compound (SMILES): N#Cc1ccccc1N1CCN(CC(Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(N)=O)C3)OC(N)=O)CC1
InChIKey: OPNPKOZGYIOUCH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 654.51, ALogP 2.75, HBA 8, HBD 2, PSA 146.74, QED 0.37
Compound (SMILES): COc1ccccc1-c1nc2ccccc2c(=O)n1CCc1ccccc1
InChIKey: IHKNUWRYAXMVEM-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.43, ALogP 4.31, HBA 4, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): N#Cc1cccc(Nc2ncc(C(=O)c3ccccc3C(F)(F)F)s2)c1
InChIKey: RBQKYBPWMXOKNC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against Neuropeptide Y receptor type 5 in mouse
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.36, ALogP 5.01, HBA 5, HBD 1, PSA 65.78, QED 0.65
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2O)n1CCc1cccc(Cl)c1
InChIKey: ZTRUWGIBGPKSGS-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 376.84, ALogP 4.67, HBA 4, HBD 1, PSA 55.12, QED 0.56
Compound (SMILES): Cc1cccc2nc(-c3ccccc3O)n(CCc3ccccc3)c(=O)c12
InChIKey: UJIUSRDIMNPSIB-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.43, ALogP 4.32, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): COc1ccc(C(=O)c2cnc(Nc3cccc(C#N)c3)s2)cc1
InChIKey: GBZFCNHCHNHWLX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against Neuropeptide Y receptor type 5 in mouse
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.39, ALogP 4, HBA 6, HBD 1, PSA 75.01, QED 0.71
Compound (SMILES): Cc1cc(C(=O)c2cnc(Nc3cccc(C#N)c3)s2)c(C)s1
InChIKey: MHUIASDMDSHTDW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against Neuropeptide Y receptor type 5 in mouse
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 339.45, ALogP 4.67, HBA 6, HBD 1, PSA 65.78, QED 0.7
Compound (SMILES): C[C@@H]1c2cc(O)ccc2O[C@@H](c2ccc(OC[C@H](C)N3CCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: YGIGTTQRWLXDFG-WYSYQWHRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 459.59, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): C[C@H]1c2cc(O)ccc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: OIWJQXISVVHHBL-MXXBPKCLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 459.59, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCCN3CCCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: JUMHXAHUWIPRTK-NIQOGTEGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 491.6, ALogP 6.51, HBA 5, HBD 2, PSA 62.16, QED 0.41
Compound (SMILES): C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCCN3CCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: SZXSUSMBHOMKSB-IRTCRQIFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 463.55, ALogP 5.73, HBA 5, HBD 2, PSA 62.16, QED 0.49
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2CC(O)CN2CCN(c3ccccc3C#N)CC2)C1
InChIKey: QSOMURLAWOWKJQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cysteine protease cathepsin S
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 610.5, ALogP 3.11, HBA 7, HBD 1, PSA 88.63, QED 0.43
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2CC(O)CN2CCC(n3c(O)nc4ccccc43)CC2)C1
InChIKey: YJFZKXTYNORCSU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 640.53, ALogP 3.81, HBA 8, HBD 2, PSA 99.65, QED 0.31
Compound (SMILES): O=c1c2ccccc2nc(-c2cccc(O)c2)n1CCc1ccccc1
InChIKey: GAOLXSPVVYZNNN-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.4, ALogP 4.01, HBA 4, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: RTPZCVMBEINNNM-IFCGJNOESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 470.37, ALogP 5.21, HBA 4, HBD 2, PSA 94.91, QED 0.6
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ZNCZVHCYBGHCHA-WJPUGNRLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 469.48, ALogP 4.92, HBA 4, HBD 2, PSA 94.91, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)c1cnc(Nc2cccc(C(F)(F)F)c2)s1
InChIKey: PXVVORRVXCVRDK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against Neuropeptide Y receptor type 5 in mouse
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 362.38, ALogP 5.44, HBA 4, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): Cc1cccc2nc(-c3ccccc3O)n(CCc3cccc(F)c3)c(=O)c12
InChIKey: SVQGUGCDMVTZMP-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.42, ALogP 4.46, HBA 4, HBD 1, PSA 55.12, QED 0.57
Compound (SMILES): C[C@@H]1c2ccc(O)cc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: QZFNCDFOOSETTB-FXAGJUNHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 459.59, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): Cn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(Br)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2ccccc21
InChIKey: GSWZHKVFOIAGIM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 627.61, ALogP 4.01, HBA 8, HBD 0, PSA 85.37, QED 0.31
Compound (SMILES): Cn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(Cl)c(Cl)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2cc(Cl)ccc21
InChIKey: IDXJXPRQHWCZJP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 652.05, ALogP 5.21, HBA 8, HBD 0, PSA 85.37, QED 0.27
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(n3c(O)nc4cccc(C)c43)CC2)C1
InChIKey: VQUXNXIPEAVFFP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 607.55, ALogP 4.28, HBA 8, HBD 2, PSA 99.65, QED 0.34
Compound (SMILES): C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OC[C@H](C)N3CCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: PJDIJYZHMSPAKC-IWKAXJDJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 477.58, ALogP 6.12, HBA 5, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OC[C@H](C)N3CCC[C@H]3C)cc2)[C@H]1c1ccc(O)cc1
InChIKey: IQWWKHVNEDNTHC-FSQCKCQLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 491.6, ALogP 6.51, HBA 5, HBD 2, PSA 62.16, QED 0.41
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccncc1
InChIKey: IMBIJFNELVZZSM-NBQZKYEYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.47, ALogP 3.3, HBA 5, HBD 2, PSA 107.8, QED 0.77
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(n3c(O)nc4ccccc43)CC2)C1
InChIKey: KXSMGYLIYWBBRG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 593.53, ALogP 3.97, HBA 8, HBD 2, PSA 99.65, QED 0.35
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(O)nc4ccccc43)CC2)C1
InChIKey: KMQBHSPGLHHBDJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 582.63, ALogP 4.23, HBA 8, HBD 2, PSA 99.65, QED 0.35
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(O)cc2)n1CCc1ccccc1
InChIKey: PLYOAZOKYYMFQB-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.4, ALogP 4.01, HBA 4, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): O=c1c2cc(F)ccc2nc(-c2ccccc2O)n1CCc1ccccc1
InChIKey: AOCHDFWZHGQOFU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 360.39, ALogP 4.15, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): O=c1c2cc(F)ccc2nc(-c2ccccc2O)n1CCc1cccc(F)c1
InChIKey: RIDQHUPWZIRXMP-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 378.38, ALogP 4.29, HBA 4, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2CC(O)CN2CCC(n3c(O)nc4ccc(F)cc43)CC2)C1
InChIKey: XIZGCBGDWBTXCT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 658.52, ALogP 3.95, HBA 8, HBD 2, PSA 99.65, QED 0.3
Compound (SMILES): N=C(N)NCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCCNC(=N)N)NC1=O
InChIKey: BFNCBWLBQJYAKU-HOTGVXAUSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory concentration against tryptase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 510.64, ALogP -1.93, HBA 6, HBD 10, PSA 240.2, QED 0.06
Compound (SMILES): O=c1c2ccccc2nc(-c2cc(O)ccc2O)n1CCc1ccccc1
InChIKey: MTSRFYNEWLVKCO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.4, ALogP 3.72, HBA 5, HBD 2, PSA 75.35, QED 0.55
Compound (SMILES): CC(C)c1ccc2c(c1)c(C(=O)CC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: SMASQMIVJBSYQN-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.06, ALogP 7.74, HBA 3, HBD 1, PSA 59.3, QED 0.33
Compound (SMILES): CC[C@@H]1c2cc(O)ccc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: HHCGRISNJFDPKZ-POLDFPFKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.61, ALogP 6.37, HBA 5, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): Brc1ccc(CCN(Cc2ccc(Oc3ccccc3)cc2)Cc2c[nH]cn2)cc1
InChIKey: CMGIYMUBWMWULU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.39, ALogP 6.21, HBA 3, HBD 1, PSA 41.15, QED 0.32