lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(-c2ccsc2)o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: NSXNARTXJGLHDE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 482.52, ALogP 5.74, HBA 7, HBD 1, PSA 85.03, QED 0.35
Compound (SMILES): C[C@@](C=O)(CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: AUQDSRLBJBDQCK-SPEDKVCISA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 428.54, ALogP -0.18, HBA 5, HBD 4, PSA 142.91, QED 0.2
Compound (SMILES): CN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@](C)(C=O)CCCN=C(N)N
InChIKey: CVOKUEIRLXMZAG-SPEDKVCISA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.55, ALogP -0.06, HBA 5, HBD 4, PSA 142.91, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C(C(=O)N[C@H](C=O)CCCN=C(N)N)CCC1(C)C
InChIKey: LXGQREKZSPKHGU-AHTKWCMKSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 530.67, ALogP 1.63, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): COc1ccc2cccc(CCC(N)=O)c2c1
InChIKey: OFYMNOMHPRMYHX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 229.28, ALogP 2.27, HBA 2, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): CCCOc1ccc(-c2ccc(NC(=O)N3CCC[C@H]3C(=O)N3CC[C@H]4[C@H]3[C@H](C)C(=O)N4C(=O)C3CC3)cc2)cc1
InChIKey: CIZKKNNWRYMVSB-QGQKXLEHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 558.68, ALogP 4.52, HBA 5, HBD 1, PSA 99.26, QED 0.5
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccc(OCc3ccccc3)cc1)C2
InChIKey: ZPSZKIFZEQHZPZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 480.54, ALogP 3.65, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): CC(CCN1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1)c1ccccc1
InChIKey: HYNYFKQSCKKARU-OZOSHOQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.53, ALogP 4.58, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1ccccc1)C2
InChIKey: DNUOCYUTEIKZFI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 360.39, ALogP 2.03, HBA 5, HBD 3, PSA 106.94, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)[C@@H](O)CC(Cc1ccc(N)cc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: NIVFOBJWDLTHTO-JITMHATOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 559.71, ALogP 4.09, HBA 6, HBD 5, PSA 133.91, QED 0.24
Compound (SMILES): COc1ccc2cc(C(=O)C3CC3)cc(CCNC(C)=O)c2c1
InChIKey: AGJNRNIEUYRJMA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 311.38, ALogP 3.12, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCOc1ccc2cccc(CCNC(=O)C3CCC3)c2c1
InChIKey: WGPCOSSRLWVIGX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 297.4, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CC(CCN1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1)CC(C)(C)C
InChIKey: VLMOWWYUNPBPIQ-KICWZURGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 358.57, ALogP 4.85, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)C1CCCC1C(=O)NCc1ccccc1
InChIKey: FMUKOOMJZFZAGO-MXXWWZHRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 468.59, ALogP 3.92, HBA 5, HBD 4, PSA 107.89, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIKey: ZQMKDSDNZMGXPC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 501.5, ALogP 5.55, HBA 7, HBD 1, PSA 108.82, QED 0.35
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: UCRUJXVEFBEWBN-UEFPSYNTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 589.16, ALogP 5.49, HBA 7, HBD 2, PSA 85.25, QED 0.25
Compound (SMILES): O=C(c1ccc(-c2ccco2)o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: KPRXMVZWFKXRFL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 4.66 nM (pChEMBL 8.329999923706055)
Descriptors: MW 466.45, ALogP 5.27, HBA 7, HBD 1, PSA 98.17, QED 0.39
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIKey: FMWCHLNJNPJODN-QYZOEREBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 457.6, ALogP 1.5, HBA 7, HBD 3, PSA 131.41, QED 0.35
Compound (SMILES): CNC(=O)c1cccc2ccc(OC)cc12
InChIKey: MSXZENFFONYSRK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 215.25, ALogP 2.21, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cc1c(C(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)sc2ccc(Cl)cc12
InChIKey: JRQWCOUDMNNTQH-CMBBURJTSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 514.05, ALogP 3.85, HBA 5, HBD 0, PSA 78, QED 0.58
Compound (SMILES): CN1CCc2c(sc(NC(=O)C(=O)O)c2C(=O)O)C1
InChIKey: CLPLHASNHDFGBI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 284.29, ALogP 0.46, HBA 5, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): C[C@H]1CN(Cc2ccc(C(C)(C)C)cc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: DSFSXBHSUAETCR-AVRWGWEMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 378.56, ALogP 4.88, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: VDJGLCONADIUNH-FDDCHVKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 350.51, ALogP 4.02, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CSc1ccc(CN2CC[C@@](C)(c3cccc(C(N)=O)c3)[C@@H](C)C2)cc1
InChIKey: CRANKTQZFCMJPC-KSFYIVLOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 368.55, ALogP 4.31, HBA 3, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): C[C@](NC(=O)C(F)(F)F)(C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: XPDGNWQVRJQDGM-CKJXQJPGSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 498.51, ALogP 0.31, HBA 5, HBD 4, PSA 159.98, QED 0.16
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(F)(F)F)cc3)[C@H]12
InChIKey: MUKSNMPSLGQSBW-ZQEOTTOMSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 492.5, ALogP 3.09, HBA 4, HBD 1, PSA 90.03, QED 0.66
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIKey: MALRJMNEGMUHCT-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.58, ALogP 3.19, HBA 4, HBD 1, PSA 90.03, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)OCc1ccccc1
InChIKey: UIOVGRXEBWMUQT-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 542.71, ALogP 5.27, HBA 6, HBD 3, PSA 96.11, QED 0.2
Compound (SMILES): CNC(=O)NCCc1cccc2ccccc12
InChIKey: VSVSGIXFZXMAQX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 228.29, ALogP 2.31, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3ccc(Cl)cc3)[C@H]12
InChIKey: QEQKMVGFWFXPJN-ZQEOTTOMSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 443.93, ALogP 2.33, HBA 4, HBD 0, PSA 78, QED 0.67
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN[C@@H]1CCc2c(F)cccc2C1
InChIKey: GVWRDZDVMQQZBK-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from Dopamine receptor D2
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 386.51, ALogP 3.76, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3ccc(-c4ccccc4)cc3)[C@H]12
InChIKey: BLMRFTBYNMKUCA-PAWHMVCQSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.58, ALogP 3.34, HBA 4, HBD 0, PSA 78, QED 0.62
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2
InChIKey: SNNOZMNTPOIDSI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.25, ALogP 0.54, HBA 5, HBD 3, PSA 112.93, QED 0.68
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIKey: ODVIJZPAAKWYSR-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 503.62, ALogP 2.01, HBA 6, HBD 0, PSA 104.3, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1
InChIKey: HDXVSZWKIHQDES-LFYBBSHMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCCOc1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIKey: KGQCGAWCFMTRJG-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.58, ALogP 2.86, HBA 5, HBD 1, PSA 99.26, QED 0.63
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(C(=O)N(C)C)c1
InChIKey: LQXMBKNVTIBXNC-YADARESESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.53, ALogP 4.23, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1cccnc1)C2
InChIKey: CPBBXECXUZCULL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.38, ALogP 1.42, HBA 6, HBD 3, PSA 119.83, QED 0.7
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C(=O)N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIKey: UIWAWEHKXPOTBJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 534.52, ALogP 5.46, HBA 8, HBD 1, PSA 111.33, QED 0.3
Compound (SMILES): COc1cccc(C2=CCC(N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: DQBQKYJWMSLVPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 349.48, ALogP 3.85, HBA 4, HBD 0, PSA 28.6, QED 0.84
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DRRZQHLAFHVUNJ-XUSCDXEWSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1135.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1cccc(C(F)(F)F)c1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SWFYCOJFYNBEOD-XUTJKUKESA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: The ability of the peptide to inhibit the binding of 50 pM [125I]gastrin releasing peptide to intact S-3T3 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1149.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WPFASEWGOGSMSX-QRZYSCAJSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: The ability of the peptide to inhibit the binding of 50 pM [125I]gastrin releasing peptide to intact S-3T3 cells
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1097.29
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: VLLQTUZQTQRGQL-LVIOGHJBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 749.91, ALogP -0.14, HBA 9, HBD 8, PSA 278.42, QED 0.04
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCC(C)NC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: LQUHPSCNOVBDIJ-OVGGWZFISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): O=C(c1cc2ccc(O)cc2o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: RISQKYKOQGWYDC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 466.45, ALogP 4.87, HBA 7, HBD 2, PSA 105.26, QED 0.38
Compound (SMILES): C[C@H]1CN(Cc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: CIWNAGFVIRHUEY-YCRPNKLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 356.9, ALogP 4.24, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): Cc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)NC2c3ccccc3C[C@@H]2O)cc1
InChIKey: CYHCGEKJFIIQML-FEVMRSJKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 558.72, ALogP 4.82, HBA 5, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCc1ccccc1)C(=O)NC1c2ccccc2C(O)[C@@H]1O
InChIKey: BNEUUKYSHWONFU-XHXXNUCASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 0.1905 nM (pChEMBL 9.720000267028809)
Descriptors: MW 588.75, ALogP 4.78, HBA 6, HBD 5, PSA 128.12, QED 0.21
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCC(=O)O)cc12
InChIKey: QEOQAJJXRSYBCX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 287.31, ALogP 1.98, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CCCOc1ccc2cccc(CCNC(=O)C3CC3)c2c1
InChIKey: FMBNCAJLXJXHAY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 297.4, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CNC(=O)CCCc1cccc2c1SCCO2
InChIKey: UHYGNCSJJAWXBS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 251.35, ALogP 2.24, HBA 3, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): COc1ccc(CN2CC[C@@](C)(c3cccc(C(N)=O)c3)[C@@H](C)C2)c(OC)c1
InChIKey: AQGNUHHXBBXRLR-QMHKHESXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 382.5, ALogP 3.6, HBA 4, HBD 1, PSA 64.79, QED 0.83
Compound (SMILES): C[C@H]1CN(Cc2cccn2S(=O)(=O)c2ccccc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: UHWROQNYXJOPIB-UQBPGWFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 451.59, ALogP 3.62, HBA 5, HBD 1, PSA 85.4, QED 0.62
Compound (SMILES): C[C@H]1CN(Cc2ccc3ccccc3n2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: SYACNGUASVLLLQ-BXKMTCNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 1, PSA 59.22, QED 0.75
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C
InChIKey: KZCMMZOLCBZLNG-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.61, ALogP 3.7, HBA 6, HBD 3, PSA 96.11, QED 0.37
Compound (SMILES): COc1ccc2cccc(CC(=O)NCCCc3ccccc3)c2c1
InChIKey: VMYYASNQFPVSFC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.43, ALogP 4.14, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccccc1N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AURTUBUPDMMPRJ-HNHGRBGCSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: The ability of the peptide to inhibit the binding of 50 pM [125I]gastrin releasing peptide to intact S-3T3 cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1082.28
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
InChIKey: ZIBMATWHOAGNTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP I220A mutant
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 270.27, ALogP 0.12, HBA 5, HBD 4, PSA 115.73, QED 0.57
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCC(C1OCCO1)C2
InChIKey: WWNAPOMUXWPEFB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 341.34, ALogP 0.95, HBA 6, HBD 3, PSA 122.16, QED 0.7
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc(F)cc3s2)cc1
InChIKey: QNMONSKDLWQEPR-XVYJZYCRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 549.67, ALogP 5.21, HBA 5, HBD 1, PSA 85.85, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIKey: MQVTTZZNSGJGES-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 506.51, ALogP 5.68, HBA 7, HBD 1, PSA 94.26, QED 0.33
Compound (SMILES): CC12CCC(=O)CC1=CCC1C2CCC2(C)C(CC3CN3)CCC12
InChIKey: MFWABCGQFDBVQU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Tested for inhibitory activity against Cytochrome P450 17 from rat testicular microsomes
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 327.51, ALogP 4.5, HBA 2, HBD 1, PSA 39.01, QED 0.6
Compound (SMILES): COc1ccc2c(c1)CC(CNC(C)=O)CO2
InChIKey: RTIMESLYVGWXTE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 235.28, ALogP 1.38, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COc1ccc2c(c1)CC(CCNC(C)=O)CO2
InChIKey: VWOMZFOWULYKNW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 249.31, ALogP 1.77, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CC(=O)NCC1COc2ccccc2O1
InChIKey: UXTJRICYFSMTOV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 207.23, ALogP 0.96, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CCCC(=O)NCC1=Cc2cc(OC)ccc2OC1
InChIKey: ZESCIVLAFYRPOD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 261.32, ALogP 2.39, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): COc1ccc2c(c1)C=C(CNC(C)=O)CO2
InChIKey: WYDVGGUJGQIAPA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.27, ALogP 1.61, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIKey: FDICKMFGPCJIEH-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.62, ALogP 2.01, HBA 6, HBD 0, PSA 104.3, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccccc1C(F)(F)F)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WYBZTUOODLUWJY-HNHGRBGCSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1135.26
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OC3CCCCC3)cc12
InChIKey: IUDKVZIVBVMPCO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 311.43, ALogP 4.23, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCS(=O)(=O)C2
InChIKey: RKVURUSXNLORGI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 319.32, ALogP -0.06, HBA 6, HBD 3, PSA 137.84, QED 0.65
Compound (SMILES): CCCNC(=O)NCCc1c[nH]c2cc(F)c(OC)cc12
InChIKey: UGGQJWSXJAIMMR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 293.34, ALogP 2.57, HBA 2, HBD 3, PSA 66.15, QED 0.77
Compound (SMILES): CCCCCCCC(=O)NCCc1c[nH]c2ccccc12
InChIKey: VVGFXNYHWJFNJN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.42, ALogP 4.19, HBA 1, HBD 2, PSA 44.89, QED 0.67
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)C=C(c3ccccc3)c3ccccc3)oc(=O)c12
InChIKey: OAGFVVCBRGQAJA-INIZCTEOSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.5, ALogP 4.87, HBA 5, HBD 1, PSA 72.2, QED 0.47
Compound (SMILES): Cc1ccc(/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)s1
InChIKey: REURCTJXQLZXIF-MLRMMBSGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 360.46, ALogP 3.82, HBA 6, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccccc1
InChIKey: IUSCPVMMEKQANO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 291.39, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CCC1(c2cccs2)Oc2cccnc2-n2cccc2C1=O
InChIKey: TXUABTMIUKWMLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT)
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 310.38, ALogP 3.81, HBA 5, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccsc3)oc(=O)c12
InChIKey: RWPFPCKQWGISTR-FSIBCCDJSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 346.43, ALogP 3.51, HBA 6, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CC[S+]([O-])C2
InChIKey: NYUBVGIZLVAELS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 303.32, ALogP 0.27, HBA 5, HBD 3, PSA 126.76, QED 0.53
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCSC2
InChIKey: ZPDVRWNOCOREGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 287.32, ALogP 1.26, HBA 5, HBD 3, PSA 103.7, QED 0.71
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc(N(C)C)cc3)oc(=O)c12
InChIKey: ACUHSEBYDADXGR-RSPDNQDQSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.47, ALogP 3.51, HBA 6, HBD 1, PSA 75.44, QED 0.68
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc(C=O)cc3)oc(=O)c12
InChIKey: SKAVJECRXZJIAF-GUOLPTJISA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 368.41, ALogP 3.26, HBA 6, HBD 1, PSA 89.27, QED 0.55
Compound (SMILES): COc1ccc2cc(CC3CC3)cc(CCNC(C)=O)c2c1
InChIKey: DNKJZNULHOPSPQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 297.4, ALogP 3.48, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CCc1cc(CCNC(=O)C2CC2)c2cc(OC)ccc2c1
InChIKey: HQZVQVXMCWPMER-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 297.4, ALogP 3.48, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CC(NC(C)=O)CO2
InChIKey: TYCNOOSLVWCADZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 221.26, ALogP 1.13, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(C(c2c(O)oc3c(c2=O)CCCCCC3)C2CC2)c1
InChIKey: BSKSZNRKTWCHMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 458.56, ALogP 6.19, HBA 4, HBD 3, PSA 91.57, QED 0.43
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cccnc4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: PGZHLBSGHYGFOZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 531.06, ALogP 6.44, HBA 6, HBD 3, PSA 96.37, QED 0.25
Compound (SMILES): CCCC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: HSTMXQZXKCTWOS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 409.53, ALogP 5.28, HBA 4, HBD 2, PSA 79.54, QED 0.68
Compound (SMILES): CCCC1CCCCCCc2c1oc(O)c(C(c1ccccc1)C1CC1)c2=O
InChIKey: QJNDYLJONRXWLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.53, ALogP 6.28, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCCC1
InChIKey: VAQIUOGQPRXINX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.35, ALogP 3.02, HBA 1, HBD 2, PSA 44.89, QED 0.87
Compound (SMILES): CCCCC(=O)NCCc1c[nH]c2ccccc12
InChIKey: RPAVTHDZANYLNL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 244.34, ALogP 3.02, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1
InChIKey: OMRMVFNHGSWDAM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 392.46, ALogP 1.5, HBA 7, HBD 3, PSA 114.93, QED 0.54
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)OCCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: YDPQWZARWLMAFJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 736.68, ALogP 7.48, HBA 9, HBD 2, PSA 141.39, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(C)nc(C)n4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: MJTOCFTZSKTFHF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 560.1, ALogP 6.45, HBA 7, HBD 3, PSA 109.26, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: CXGGFFZXJPSPGF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 538.07, ALogP 5.89, HBA 8, HBD 3, PSA 109.26, QED 0.27
Compound (SMILES): C[C@H]1CN(Cc2cc3ccccc3o2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: ZNBUYPLGEXQQGG-QMHKHESXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 362.47, ALogP 4.33, HBA 3, HBD 1, PSA 59.47, QED 0.75
Compound (SMILES): C[C@H]1CN(CC2CC2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: YDENFHQAXSZOKS-SCLBCKFNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 286.42, ALogP 2.8, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(CO)c1
InChIKey: KUPRSXQYRVHMQY-PGRDOPGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 323.48, ALogP 4.02, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1ccc2occ(CCNC(=O)CI)c2c1
InChIKey: CNWWHQZKXFHXMX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 359.16, ALogP 2.54, HBA 3, HBD 1, PSA 51.47, QED 0.66
Compound (SMILES): C#CCOc1ccc2occ(CCNC(C)=O)c2c1
InChIKey: QRKSVYCUGWSWOX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 257.29, ALogP 2.12, HBA 3, HBD 1, PSA 51.47, QED 0.83
Compound (SMILES): C[S+]([O-])c1ccc(C(Nc2cccnc2)C(=O)c2ccc(F)cc2)cc1
InChIKey: CNYVDGNVBLSXLF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of prostaglandin G/H synthase 1 enzyme from ram seminal vesicles by spectrophotometric method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.43, ALogP 3.99, HBA 4, HBD 1, PSA 65.05, QED 0.53
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3cccc(Cl)c3)oc(=O)c12
InChIKey: XMZZUCYPEIYYRF-MLRMMBSGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 374.85, ALogP 4.1, HBA 5, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3c(Cl)cccc3Cl)oc(=O)c12
InChIKey: FSPQNQOLUFXHQW-FGEFZZPRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 409.29, ALogP 4.76, HBA 5, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccccc1OC
InChIKey: OZRCVSKLTROWSZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 321.42, ALogP 4.58, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1cccc(C)c1
InChIKey: CGAIDLFOIWNVLO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 305.42, ALogP 4.88, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCc3ccccc3)CC2)O1
InChIKey: BTBOOSJKGKNIKI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 6.64 nM (pChEMBL 8.180000305175781)
Descriptors: MW 337.46, ALogP 3.77, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCOc1ccccc1/C=C/C(=O)N[C@@H](C)c1nc2scc(C)c2c(=O)o1
InChIKey: NKYVPCIKIRFRSG-LXKVQUBZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 384.46, ALogP 3.85, HBA 6, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): Cc1ccccc1/C=C/C(=O)N[C@@H](C)c1nc2scc(C)c2c(=O)o1
InChIKey: HTHFREMZBWDQCF-XEHSLEBBSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.43, ALogP 3.76, HBA 5, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): COc1ccc(CCN(C)C2CCCC(C(C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC
InChIKey: GGMRORCMNUZGCM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of (-)-[3H]- D-888 binding to L-type calcium channels in kitten heart ventricle membranes
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 494.68, ALogP 5.87, HBA 6, HBD 0, PSA 63.95, QED 0.39