lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)S1(=O)=O
InChIKey: WPMSUJIOSJKBDT-YSBXLBHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 638.83, ALogP 4.63, HBA 5, HBD 3, PSA 106.94, QED 0.21
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCN
InChIKey: WIRJPXVURQFZIX-NRFANRHFSA-N
Target: Acetylcholine receptor subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q07001
Assay: Compound was evaluated for inhibitory activity against human embryonic muscle type Nicotinic acetylcholine receptor specifically delta-subunit expressed in TE-671 cell (at holding potential -50 mV)
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 405.58, ALogP 3.42, HBA 4, HBD 4, PSA 104.45, QED 0.32
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1[C@@H](Cc2ccccc2)CN(Cc2ccccc2)S1(=O)=O
InChIKey: WALQPAXBTKJPQQ-HTQIHCHASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 639.82, ALogP 4.04, HBA 5, HBD 3, PSA 110.18, QED 0.22
Compound (SMILES): CCc1cc(OC)c(OC)c(C(=O)NCC2CCCN2CC)c1OC
InChIKey: CNYFTYULLUBARK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 350.46, ALogP 2.49, HBA 5, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): O=c1c2c(oc(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(F)cc3)c1)C1CC1)CCCCCC2
InChIKey: QGQIQOVMWKHAQN-XMMPIXPASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 497.59, ALogP 5.49, HBA 5, HBD 2, PSA 96.61, QED 0.47
Compound (SMILES): CN1C(=O)CCC2c3ccc(F)cc3CCC21
InChIKey: YPMSVDVECSNPIS-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 233.29, ALogP 2.48, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CN1C(=O)CCC2c3ccc(Br)cc3CCC21
InChIKey: IOIQUYFYVVEHRE-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 294.19, ALogP 3.1, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(N4CCCC4)ccc3n2)c1
InChIKey: GVMDHCGKOFHSHB-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 320.39, ALogP 4.22, HBA 4, HBD 1, PSA 45.59, QED 0.78
Compound (SMILES): CCCCCCCC(C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C(O)CS
InChIKey: UXIXVZBLORSHJF-KBWCOIMZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 459.7, ALogP 2.23, HBA 6, HBD 4, PSA 90.9, QED 0.21
Compound (SMILES): CCCCCCCC(C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1)C(O)CS
InChIKey: UVHJPRIQTAISRK-KOENEWCDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 450.69, ALogP 4.14, HBA 4, HBD 4, PSA 78.43, QED 0.23
Compound (SMILES): O=c1ccc(-c2ccccc2)c(Cl)o1
InChIKey: PLTNUHRNSXAFAG-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro binding affinity towards alpha-chymotrypsin from bovine pancreas.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 206.63, ALogP 2.96, HBA 2, HBD 0, PSA 30.21, QED 0.72
Compound (SMILES): O=c1ccc(-c2ccccc2)co1
InChIKey: VEJMOQMVVDANIO-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro binding affinity towards alpha-chymotrypsin from bovine pancreas.
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 172.18, ALogP 2.31, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): O=c1c2c(oc(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccc(F)cc3)c1)C1CC1)CCCCCC2
InChIKey: QGQIQOVMWKHAQN-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 497.59, ALogP 5.49, HBA 5, HBD 2, PSA 96.61, QED 0.47
Compound (SMILES): CCCCCCCC(C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)CS
InChIKey: QTXQZEVSCFUJCN-YMAMQOFZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.56, ALogP 2.53, HBA 4, HBD 4, PSA 78.43, QED 0.34
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCN
InChIKey: YKBFJHZDRYDDLG-IBGZPJMESA-N
Target: Acetylcholine receptor subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q07001
Assay: Compound was evaluated for inhibitory activity against human embryonic muscle type Nicotinic acetylcholine receptor specifically delta-subunit expressed in TE-671 cell (at holding potential -50 mV)
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 377.53, ALogP 2.64, HBA 4, HBD 4, PSA 104.45, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)OCCCc1c[nH]cn1
InChIKey: FWMILSQSUZBVOK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 259.31, ALogP 2.27, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)OCCCc1c[nH]cn1
InChIKey: DBSAHPKGLBUUAT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 251.33, ALogP 2.4, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): O=C(NCc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: BUCKBBFABVVKHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.21, ALogP 2.87, HBA 3, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc([C@H](c3c(O)oc4c(c3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: MKFMCZXWZFBAFX-RUZDIDTESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 504.61, ALogP 5.22, HBA 6, HBD 2, PSA 120.4, QED 0.47
Compound (SMILES): O=C(NCC1CCCC1)OCCCc1c[nH]cn1
InChIKey: XDVIYBXPLVQZEM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 251.33, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): O=c1oc(Cl)ccc1Cc1ccccc1
InChIKey: XHTCTUGLQUCSFJ-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro binding affinity towards alpha-chymotrypsin from bovine pancreas.
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 220.66, ALogP 2.88, HBA 2, HBD 0, PSA 30.21, QED 0.78
Compound (SMILES): O=c1ccc(Cc2ccc3ccccc3c2)c(Cl)o1
InChIKey: LSPFEPQGLUNUKX-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro binding affinity towards alpha-chymotrypsin from bovine pancreas.
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 270.71, ALogP 4.04, HBA 2, HBD 0, PSA 30.21, QED 0.7
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)OCCCc1c[nH]cn1
InChIKey: MADPPKWXSCPWHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 327.31, ALogP 3.29, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): CN1C(=O)CCC2c3ccc(I)cc3CCC21
InChIKey: YXMPRMXWKMUVGV-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 341.19, ALogP 2.94, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CN1C(=O)CCC2(C)c3ccccc3CCC12
InChIKey: DUPYOBAMKICXQY-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 229.32, ALogP 2.51, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): COc1cccc([C@@H]2CC(=O)c3cc4c(cc3N2)OCO4)c1
InChIKey: IIXRKOHTDRHQQN-ZDUSSCGKSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 297.31, ALogP 3.16, HBA 5, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): CN1C(=O)CCC2(C)c3ccc(Cl)cc3CCC12
InChIKey: KTBSRSVHEOTHLD-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 263.77, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CN1C(=O)CCC2c3ccc(C(F)(F)F)cc3CCC21
InChIKey: WDVKEOSLNWIFCO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 283.29, ALogP 3.36, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: JGEWEYMENDBLHO-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.63, ALogP 5.4, HBA 6, HBD 3, PSA 117.87, QED 0.46
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: YMARZQAQMVYCKC-OEMFJLHTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to inhibit the purified wild-type HIV-1 Protease
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 505.64, ALogP 2.4, HBA 7, HBD 3, PSA 131.19, QED 0.4
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)[C@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIKey: JMCYOVXEMFWTCO-JSFOLGEGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki > 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 602.78, ALogP 5.07, HBA 4, HBD 3, PSA 89.87, QED 0.21
Compound (SMILES): O=C(O)C1CCNCC1
InChIKey: SRJOCJYGOFTFLH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=c1c2c(oc(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2
InChIKey: IMGYHMWKXPOZTP-XMMPIXPASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 479.6, ALogP 5.35, HBA 5, HBD 2, PSA 96.61, QED 0.5
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)OCCCc1c[nH]cn1
InChIKey: BTKLXRSAYGFGAD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 293.75, ALogP 2.92, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): O=C(NN1CCC(c2ccccc2)CC1)OCCCc1c[nH]cn1
InChIKey: IPLUYFJTESSIKK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 328.42, ALogP 2.86, HBA 4, HBD 2, PSA 70.25, QED 0.8
Compound (SMILES): S=C(Nc1ccccc1)OCCCc1c[nH]cn1
InChIKey: UZOOYVANRPDRCA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 261.35, ALogP 2.76, HBA 3, HBD 2, PSA 49.94, QED 0.64
Compound (SMILES): Nc1ccc(NC(=O)OCCCc2c[nH]cn2)cc1
InChIKey: BLBMXSMLAZKUAL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 260.3, ALogP 2.17, HBA 4, HBD 3, PSA 93.03, QED 0.57
Compound (SMILES): O=c1ccc(Cc2ccccc2)c(Br)o1
InChIKey: HWYSILIDYYDVBR-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro binding affinity towards alpha-chymotrypsin from bovine pancreas.
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 265.11, ALogP 2.99, HBA 2, HBD 0, PSA 30.21, QED 0.84
Compound (SMILES): O=C(NCC1CCCCC1)OCCCc1c[nH]cn1
InChIKey: NEALPOZFTMFGSV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 265.36, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)/C=C/c3ccccc3)c1)C1CC1)CCCCCC2
InChIKey: BWIMNVKVJXKONH-ISLYRVAYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.64, ALogP 5.96, HBA 5, HBD 2, PSA 96.61, QED 0.41
Compound (SMILES): O=C(NCCCc1ccccc1)OCCCc1c[nH]cn1
InChIKey: KDKYNTUMWXHVMX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 287.36, ALogP 2.7, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CCCCc1ccc(=O)oc1Cl
InChIKey: KJSUTFMAKOKWBZ-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro binding affinity towards alpha-chymotrypsin from bovine pancreas.
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 186.64, ALogP 2.64, HBA 2, HBD 0, PSA 30.21, QED 0.73
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)OCCCc1c[nH]cn1
InChIKey: KVJHVMSWWUBOND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 329.28, ALogP 3.49, HBA 4, HBD 2, PSA 76.24, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)OCCCc1c[nH]cn1
InChIKey: VEWFQFWYYLBEGH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 313.28, ALogP 3.61, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=c1c2c(oc(O)c1C(c1ccccc1)C1CC1)CCCCCC2
InChIKey: KJZFBVIJZBENEN-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 324.42, ALogP 4.55, HBA 3, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)OCCCc1c[nH]cn1
InChIKey: GVQMFQFMGQOLDL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 313.28, ALogP 3.61, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(S(=O)(=O)Nc3ccccc3)c1)C1CC1)CCCCCC2
InChIKey: XTQRTDNQIFMLCM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 479.6, ALogP 5.35, HBA 5, HBD 2, PSA 96.61, QED 0.5
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: UXCLJNSXDNCIIT-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV protease
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 312.41, ALogP 4.55, HBA 3, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): O=C(Nc1ccc(F)cc1)OCCCc1c[nH]cn1
InChIKey: TYOPJFQUUJDKRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 263.27, ALogP 2.73, HBA 3, HBD 2, PSA 67.01, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCCCc1c[nH]cn1
InChIKey: WAJSVOHYTCATPJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 279.73, ALogP 3.24, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: STFPAYMUYSBAKD-ANYOKISRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.62, ALogP 4.63, HBA 4, HBD 3, PSA 75.27, QED 0.23
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)OCCCc1c[nH]cn1
InChIKey: HCBHUCFTIYWFAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 290.28, ALogP 2.5, HBA 5, HBD 2, PSA 110.15, QED 0.48
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)OCCCc1c[nH]cn1
InChIKey: IXZVARDZBBMVPA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 290.28, ALogP 2.5, HBA 5, HBD 2, PSA 110.15, QED 0.48
Compound (SMILES): O=c1oc(Cl)ccc1Cc1cccc2ccccc12
InChIKey: XUGDZUAYRXTTJW-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro binding affinity towards alpha-chymotrypsin from bovine pancreas.
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 270.71, ALogP 4.04, HBA 2, HBD 0, PSA 30.21, QED 0.7
Compound (SMILES): Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
InChIKey: FNYLWPVRPXGIIP-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major recombinant PTR1
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 253.27, ALogP 0.83, HBA 7, HBD 3, PSA 129.62, QED 0.59
Compound (SMILES): O=C(NCCc1ccccc1)OCCCc1c[nH]cn1
InChIKey: JPPOAAHOXATZTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 273.34, ALogP 2.31, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): C[C@H](NC(=O)OCCCc1c[nH]cn1)c1ccccc1
InChIKey: VJLNCFYXBMIHAV-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 273.34, ALogP 2.83, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): CCc1ccc(=O)oc1Cl
InChIKey: DVLYFJHBMBWKDA-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro binding affinity towards alpha-chymotrypsin from bovine pancreas.
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 158.58, ALogP 1.86, HBA 2, HBD 0, PSA 30.21, QED 0.62
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)OCCCc1c[nH]cn1
InChIKey: HFDDLRJWDPIVIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 295.34, ALogP 3.74, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): O=c1ccc(Cc2ccccc2)c(Cl)o1
InChIKey: LEZSVUBCMJMIKX-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro binding affinity towards alpha-chymotrypsin from bovine pancreas.
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 220.66, ALogP 2.88, HBA 2, HBD 0, PSA 30.21, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)OCCCc1c[nH]cn1
InChIKey: VVGXIYVZJGKQDO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 313.28, ALogP 3.61, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=C(OCCCc1c[nH]cn1)N(c1ccccc1)c1ccccc1
InChIKey: LKKIYKQZQIVLAE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 321.38, ALogP 4.32, HBA 3, HBD 1, PSA 58.22, QED 0.69
Compound (SMILES): CCN(Cc1ccccc1)C(=O)OCCCc1c[nH]cn1
InChIKey: PKUOXZOMKIZBGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 287.36, ALogP 3, HBA 3, HBD 1, PSA 58.22, QED 0.8
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CC(C)C)C(O)CS)C(C)(C)C
InChIKey: CKOFSPSUQNKQAL-HTAVTVPLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 318.48, ALogP 1.22, HBA 4, HBD 4, PSA 78.43, QED 0.53
Compound (SMILES): CC(C)CC(C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)C(O)CS
InChIKey: VRGMRZYBJKCBRL-ZBCRRDGASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 381.54, ALogP 2.5, HBA 5, HBD 4, PSA 91.32, QED 0.52
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)OCCCc1c[nH]cn1
InChIKey: QNNVSXXEEQBKFA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 304.31, ALogP 2.18, HBA 5, HBD 2, PSA 110.15, QED 0.46
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cccc(Br)c3)c1)C1CC1)CCCCCC2
InChIKey: ZHHWQQIXOARMKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 558.49, ALogP 6.11, HBA 5, HBD 2, PSA 96.61, QED 0.38
Compound (SMILES): O=C(NCc1cccc(CNC(=O)OCCCc2c[nH]cn2)c1)OCCCc1c[nH]cn1
InChIKey: ANTZCCLUSVYIOC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.5, ALogP 2.85, HBA 6, HBD 4, PSA 134.02, QED 0.32
Compound (SMILES): Cc1cccc(-n2nc3c(N)nc4ccccc4n3c2=O)c1
InChIKey: NTSOBNKXLPFPBT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.31, ALogP 1.92, HBA 6, HBD 1, PSA 78.21, QED 0.58
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c1)C1CC1)CCCCCC2
InChIKey: YHOKERWXWSKSRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 524.6, ALogP 5.26, HBA 7, HBD 2, PSA 139.75, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Br)cc1)OCCCc1c[nH]cn1
InChIKey: GJZMTFLOQMQOGJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 324.18, ALogP 3.35, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=C(Nc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: WJGCASKOKIVMPM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.18, ALogP 3.2, HBA 3, HBD 2, PSA 67.01, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)OCCCc2c[nH]cn2)cc1
InChIKey: QKINJAZGTQGWJU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 259.31, ALogP 2.9, HBA 3, HBD 2, PSA 67.01, QED 0.81
Compound (SMILES): Nc1cccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1
InChIKey: AOZZDVARVHBKHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 494.61, ALogP 4.93, HBA 6, HBD 3, PSA 122.63, QED 0.42
Compound (SMILES): CC(C)/C=C1\N=C(CC(C)C)C(=O)N(O)C1=O
InChIKey: SIXHCCPAJIVTOY-UITAMQMPSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 238.29, ALogP 1.77, HBA 4, HBD 1, PSA 69.97, QED 0.46
Compound (SMILES): O=C(NCC1CCC1)OCCCc1c[nH]cn1
InChIKey: YYJUMVZTBVUQRD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 237.3, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1
InChIKey: AOYXHSKLMZDHPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 523.61, ALogP 5.05, HBA 6, HBD 3, PSA 133.91, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: WMWRKGRHVTXXNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 493.63, ALogP 5.66, HBA 5, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1O
InChIKey: ZXAICCBFIBBVAR-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza virus RNP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 177.16, ALogP 0.6, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): CC(C)C(c1cccc(NS(=O)(=O)c2cccnc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: LBHDTSVRSHXIQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.6, ALogP 4.99, HBA 6, HBD 2, PSA 109.5, QED 0.51
Compound (SMILES): O=C(NCc1cccc([N+](=O)[O-])c1)OCCCc1c[nH]cn1
InChIKey: JEGKJVGFTGBOQM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 304.31, ALogP 2.18, HBA 5, HBD 2, PSA 110.15, QED 0.46
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c1)C1CC1)CCCCCC2
InChIKey: NAVUENWUQYYRDV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 548.49, ALogP 6.65, HBA 5, HBD 2, PSA 96.61, QED 0.36
Compound (SMILES): CC(=O)c1c(O)n(O)c2cc(NC(=O)c3ccc4ccccc4c3)ccc12
InChIKey: ZTZXYRRDBCFZQC-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.37, ALogP 4.19, HBA 5, HBD 3, PSA 91.56, QED 0.38
Compound (SMILES): CCCC(c1cccc(NS(=O)(=O)c2cccnc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: MZVNVMKLXKHEPG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 482.6, ALogP 5.13, HBA 6, HBD 2, PSA 109.5, QED 0.48
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cccc(Cl)c3)c1)C1CC1)CCCCCC2
InChIKey: FEGPWHLGQBDXBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 514.04, ALogP 6, HBA 5, HBD 2, PSA 96.61, QED 0.42
Compound (SMILES): CCC(=O)c1c(O)n(O)c2cc(NC(=O)Nc3cccc(C(=O)O)c3)ccc12
InChIKey: QDLBIAXQKXJDGG-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.36, ALogP 3.52, HBA 6, HBD 5, PSA 140.89, QED 0.34
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)CCc3ccccc3)c1)C1CC1)CCCCCC2
InChIKey: QHCGNKBBKFIGSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 507.65, ALogP 5.53, HBA 5, HBD 2, PSA 96.61, QED 0.42
Compound (SMILES): CCC(=O)c1c(O)n(O)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc12
InChIKey: ZRSXGWBSYHWQPC-JXMROGBWSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.82, ALogP 4.48, HBA 5, HBD 3, PSA 91.56, QED 0.34
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c1)C1CC1)CCCCCC2
InChIKey: MASKAPCMEHBWHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 548.49, ALogP 6.65, HBA 5, HBD 2, PSA 96.61, QED 0.36
Compound (SMILES): O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1
InChIKey: BJGNCJDXODQBOB-SSDOTTSWSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 9860 nM (pChEMBL 5.010000228881836)
Descriptors: MW 280.33, ALogP 1.95, HBA 6, HBD 2, PSA 82.78, QED 0.88
Compound (SMILES): CCCc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: CLDRSJNLDPCRJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 521.68, ALogP 6.3, HBA 5, HBD 2, PSA 96.61, QED 0.36
Compound (SMILES): O=C(NO)c1ccccc1
InChIKey: VDEUYMSGMPQMIK-UHFFFAOYSA-N
Target: Mandelate racemase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P11444
Assay: Inhibition of mandelate racemase in Pseudomonas putida
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 137.14, ALogP 0.81, HBA 2, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1
InChIKey: PDXABVTZQPAMBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.63, ALogP 5.66, HBA 5, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): Cc1ccc(N2CN3C(=N2)C(=O)Nc2ccccc23)cc1
InChIKey: AKZYSDGJLBSGHC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells in presence of [125I]-AB-MECA at a concentration of 1 uM
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 278.31, ALogP 2.54, HBA 4, HBD 1, PSA 47.94, QED 0.87
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(F)cc3)c1)C1CC1)CCCCCC2
InChIKey: QGQIQOVMWKHAQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 497.59, ALogP 5.49, HBA 5, HBD 2, PSA 96.61, QED 0.47
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)Cc3ccccc3)c1)C1CC1)CCCCCC2
InChIKey: NTSFRQDTBDVECR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.63, ALogP 5.49, HBA 5, HBD 2, PSA 96.61, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)OCCCc1c[nH]cn1)c1ccccc1
InChIKey: VJLNCFYXBMIHAV-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 273.34, ALogP 2.83, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: OOAVNTQEOJWXBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 535.71, ALogP 6.64, HBA 5, HBD 2, PSA 96.61, QED 0.37
Compound (SMILES): O=C1Cc2ccccc2CN1O
InChIKey: YOZVVRFEIGPQPK-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza virus RNP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 163.18, ALogP 0.96, HBA 2, HBD 1, PSA 40.54, QED 0.58
Compound (SMILES): O=c1oc(Cl)ccc1-c1ccccc1
InChIKey: BQWLHAKLSFUHTG-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro binding affinity towards alpha-chymotrypsin from bovine pancreas.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 206.63, ALogP 2.96, HBA 2, HBD 0, PSA 30.21, QED 0.72
Compound (SMILES): CN(C)c1ccc(NC(=O)OCCCc2c[nH]cn2)cc1
InChIKey: KZYMQKBRVKETCV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 288.35, ALogP 2.66, HBA 4, HBD 2, PSA 70.25, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])OCCCc1c[nH]cn1
InChIKey: XBICZOLJOWKSHA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 290.28, ALogP 2.5, HBA 5, HBD 2, PSA 110.15, QED 0.48
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cnccn3)c1)C1CC1)CCCCCC2
InChIKey: UXUYVVZEPCNACB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 481.57, ALogP 4.14, HBA 7, HBD 2, PSA 122.39, QED 0.54
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: QXFFMPDDRMQRJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 445.58, ALogP 4.7, HBA 5, HBD 2, PSA 96.61, QED 0.67
Compound (SMILES): O=c1[nH]c2nccnc2c(=O)n1O
InChIKey: IDXXPMCEFFCEMO-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza virus RNP
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 180.12, ALogP -1.28, HBA 6, HBD 2, PSA 100.87, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)OCCCc1c[nH]cn1
InChIKey: LPMVGZWIQPTEJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 245.28, ALogP 2.59, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: UNENFDNBTZLJMG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 277.29, ALogP 1.62, HBA 6, HBD 1, PSA 78.21, QED 0.57
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c1)C1CC1)CCCCCC2
InChIKey: FAFWJMDLRZFXKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 563.59, ALogP 6.25, HBA 6, HBD 2, PSA 105.84, QED 0.35
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(C)c4ccccc4n3c2=O)cc1
InChIKey: GWGPTAXIKTVFGH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells in presence of [125I]-AB-MECA at a concentration of 1 uM
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.33, ALogP 1.65, HBA 6, HBD 0, PSA 61.3, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21
InChIKey: SKTAQIKKWKCPRN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 320.35, ALogP 2.21, HBA 6, HBD 0, PSA 61.3, QED 0.58
Compound (SMILES): COc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: HAYWSASVPZFTKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against human adenosine A1 receptor expressed in CHO cells using [3H]CHA
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 307.31, ALogP 1.62, HBA 7, HBD 1, PSA 87.44, QED 0.61
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)Nc1cccc(C(c2c(O)oc3c(c2=O)CCCCCC3)C2CC2)c1
InChIKey: RNFKSXVTGNVQBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 504.61, ALogP 5.22, HBA 6, HBD 2, PSA 120.4, QED 0.47
Compound (SMILES): Nc1nc2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12
InChIKey: GUHVOLIPXZEVIZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 311.73, ALogP 2.27, HBA 6, HBD 1, PSA 78.21, QED 0.58
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: TUHVTOYYHANQMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 521.68, ALogP 6.47, HBA 5, HBD 2, PSA 96.61, QED 0.37
Compound (SMILES): CC(NC(=O)OCCCc1c[nH]cn1)c1ccccc1
InChIKey: VJLNCFYXBMIHAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 273.34, ALogP 2.83, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): O=C(NC(=O)c1ccccc1)OCCCc1c[nH]cn1
InChIKey: VDGPAEGNHHHBSY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 273.29, ALogP 1.91, HBA 4, HBD 2, PSA 84.08, QED 0.81
Compound (SMILES): O=c1c2c(oc(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2
InChIKey: IMGYHMWKXPOZTP-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 479.6, ALogP 5.35, HBA 5, HBD 2, PSA 96.61, QED 0.5
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)oc4c(c3=O)CCCCCC4)C3CC3)c2)nc1
InChIKey: URHPVQHZDHYCTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 505.6, ALogP 4.61, HBA 7, HBD 2, PSA 133.29, QED 0.5
Compound (SMILES): Nc1cccc2c1nc(N)c1nn(-c3ccccc3)c(=O)n12
InChIKey: IFVBJMJLUJWSRR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 292.3, ALogP 1.2, HBA 7, HBD 2, PSA 104.23, QED 0.51
Compound (SMILES): CC(C)CC(c1cccc(NS(=O)(=O)c2cccnc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: CRLAZEJKYYXLGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 496.63, ALogP 5.38, HBA 6, HBD 2, PSA 109.5, QED 0.45