lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1c2ccccc2N=C2CCCN21
InChIKey: RDWJAMWCGSWTQS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 188.23, ALogP 1.82, HBA 3, HBD 1, PSA 35.83, QED 0.67
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1
InChIKey: MASKQITXHVYVFL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of rat glucokinase
Measurement: EC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 432.44, ALogP 3.38, HBA 8, HBD 1, PSA 123.34, QED 0.51
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)c3cc(C)oc3c2)cn1
InChIKey: DWVPDUMIGCPRPB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 174.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 432.44, ALogP 3.38, HBA 8, HBD 1, PSA 123.34, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1
InChIKey: VLFQGVRGNGPZNM-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 366.39, ALogP 4.37, HBA 4, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1
InChIKey: GKMLFBRLRVQVJO-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in rat INS-1 cells assessed as stimulation of glucose-induced insulin secretion
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 396.37, ALogP 3.76, HBA 5, HBD 2, PSA 97.11, QED 0.78
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: QWDSWUASBPMPBR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4R-RGS19 Galphai2 Gbeta1gamma2 expressed in Sf9 cells at 0.1 nM to 1 mM by steady state GTPase activity assay
Measurement: EC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 546.75, ALogP 2.3, HBA 6, HBD 6, PSA 202.55, QED 0.1
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1ncn[nH]1)NCCCc1ncn[nH]1
InChIKey: JYLFZMKHEGGCES-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.63, ALogP 0.47, HBA 6, HBD 6, PSA 218.1, QED 0.1
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: SFWHKNCKBDIXLZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at H2R in spontaneously beating guinea pig right atrium assessed as increase in heart rate
Measurement: EC50 = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 564.79, ALogP 2.15, HBA 8, HBD 6, PSA 212.78, QED 0.11
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: FVDUUTISXASABV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 578.81, ALogP 2.54, HBA 8, HBD 6, PSA 212.78, QED 0.1
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: LYEWBZFHFDTNJX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at H2R in spontaneously beating guinea pig right atrium assessed as increase in heart rate
Measurement: EC50 = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 592.84, ALogP 2.93, HBA 8, HBD 6, PSA 212.78, QED 0.09
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: SXTZAGJEUUYPRC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 620.89, ALogP 3.71, HBA 8, HBD 6, PSA 212.78, QED 0.08
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: OGDYCPQMQHJZLZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 677, ALogP 5.27, HBA 8, HBD 6, PSA 212.78, QED 0.05
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: FHMVVEHBSVRZTG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 761.16, ALogP 7.61, HBA 8, HBD 6, PSA 212.78, QED 0.03
Compound (SMILES): N/C(=N\C(=O)CCCCCCC(=O)/N=C(\N)NCCCc1cnc(N)s1)NCCCc1cnc(N)s1
InChIKey: RKSXQJRAAANUNM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 536.73, ALogP 1.53, HBA 8, HBD 6, PSA 212.78, QED 0.11
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1cnc(N)s1)NCCCc1cnc(N)s1
InChIKey: MLVBVDKCQYPOBL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 564.79, ALogP 2.31, HBA 8, HBD 6, PSA 212.78, QED 0.09
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1cnc(N)s1)NCCCc1cnc(N)s1
InChIKey: ZALMMYYKSMXEKE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 648.95, ALogP 4.65, HBA 8, HBD 6, PSA 212.78, QED 0.06
Compound (SMILES): N/C(=N\C(=O)CCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: RDIRTKGXGDOIAE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R-Galphai2-Gbeta1gamma2-RGS4 expressed in Sf9 cells 0.1 nM to 1 mM by steady state GTPase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.54, ALogP 0.12, HBA 4, HBD 6, PSA 192.32, QED 0.14
Compound (SMILES): N/C(=N\C(=O)CCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: UJVLJZYSFWQURQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R-Galphai2-Gbeta1gamma2-RGS4 expressed in Sf9 cells 0.1 nM to 1 mM by steady state GTPase activity assay
Measurement: EC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 472.6, ALogP 0.9, HBA 4, HBD 6, PSA 192.32, QED 0.12
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: JQLNALKYFVFHLP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R-Galphai2-Gbeta1gamma2-RGS4 expressed in Sf9 cells 0.1 nM to 1 mM by steady state GTPase activity assay
Measurement: EC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 500.65, ALogP 1.68, HBA 4, HBD 6, PSA 192.32, QED 0.11
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: HBDHANBWOOALDQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R-Galphai2-Gbeta1gamma2-RGS4 expressed in Sf9 cells 0.1 nM to 1 mM by steady state GTPase activity assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.81, ALogP 4.02, HBA 4, HBD 6, PSA 192.32, QED 0.06
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: DRBIFKPSERWRDO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R-Galphai2-Gbeta1gamma2-RGS4 expressed in Sf9 cells 0.1 nM to 1 mM by steady state GTPase activity assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 668.98, ALogP 6.36, HBA 4, HBD 6, PSA 192.32, QED 0.03
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1cnc(N)s1
InChIKey: HYXYTRGSUZNOIN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 578.81, ALogP 2.62, HBA 8, HBD 6, PSA 212.78, QED 0.09
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCc1ccccc1
InChIKey: XGVWNOKCOMYVSW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 345.47, ALogP 2.03, HBA 4, HBD 3, PSA 106.39, QED 0.4
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: KQNBLEJTQJSXMZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 536.73, ALogP 1.37, HBA 8, HBD 6, PSA 212.78, QED 0.12
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: RTUFGGWXEZHNNA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 494.64, ALogP 4.34, HBA 7, HBD 1, PSA 60.52, QED 0.45
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-c4cccc5c4CC(=O)N5)nc(N4CCOCC4)c3s2)CC1
InChIKey: TVRHTBCADJHRAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 492.65, ALogP 3.22, HBA 8, HBD 1, PSA 73.83, QED 0.59
Compound (SMILES): Cc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CCC(N(C)C)CC4)cc3n2)c1
InChIKey: VCBSLCCDPXOGAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.64, ALogP 4.03, HBA 7, HBD 0, PSA 44.73, QED 0.58
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-c4cccc5nccn45)nc(N4CCOCC4)c3s2)CC1
InChIKey: UKBGUXPECJIFEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 477.64, ALogP 3.37, HBA 9, HBD 0, PSA 62.03, QED 0.44
Compound (SMILES): Cc1ncc2ccccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCC(N(C)C)CC3)cc2n1
InChIKey: HSNDOBIAJVZAKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.69, ALogP 4.58, HBA 8, HBD 0, PSA 57.62, QED 0.4
Compound (SMILES): CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WLHOVCQZTZDBFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 245.15, ALogP 2.75, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C)CC1
InChIKey: ZYXMVSPWOATGIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 206.29, ALogP 1.45, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): OCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: HMSZCGYHVDSIIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 275.18, ALogP 2.11, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: IPVPEZGOUYWZAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 273.21, ALogP 3.53, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: GXSJLZZVCQCUTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 287.23, ALogP 3.92, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCC(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: RPFKNPSBXZWKHC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 358.31, ALogP 3.42, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CCC(=O)NCCCCN1CCN(c2ccccc2OC)CC1
InChIKey: RCDFXVQYMDZBNQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 319.45, ALogP 2.12, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: XNVUGCZAQAPJRY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 503.95, ALogP 6.36, HBA 3, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: PCDFFALJFNFSEX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 535.97, ALogP 6.7, HBA 3, HBD 2, PSA 63.25, QED 0.3
Compound (SMILES): O=C(NC1CCCC1)N[C@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: DLEGYAJVPJEXJD-AREMUKBSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 553.96, ALogP 6.84, HBA 3, HBD 2, PSA 63.25, QED 0.29
Compound (SMILES): Cc1csc(C[C@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)n1
InChIKey: IWBYAQWJYNFZJL-QHCPKHFHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 526.99, ALogP 6.39, HBA 4, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): Cc1nc(C[C@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)no1
InChIKey: FRAQDBVSFDCJQC-QFIPXVFZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 511.91, ALogP 5.31, HBA 5, HBD 2, PSA 92.94, QED 0.44
Compound (SMILES): O=C(NC1CCCC1)N[C@@](Cc1ccc(F)cc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: IRGXBUVZLHVAMZ-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 523.93, ALogP 6.76, HBA 2, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): C=CC[C@](NC(=O)NC1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: YBPXSXYODHIGLP-NRFANRHFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 455.88, ALogP 5.95, HBA 2, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): Cc1ccc(C[C@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1
InChIKey: UEMDNULROJEQAH-SANMLTNESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 519.97, ALogP 6.93, HBA 2, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): O=C(NC1CCCC1)N[C@@](Cc1ccccc1F)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: QZJBWMXAKFETPM-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.93, ALogP 6.76, HBA 2, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): CC(C)(C)CC(=O)OC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1
InChIKey: NOHRUKAGQHKAAG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 441.49, ALogP 6.57, HBA 3, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): CC(C)(C)CC(=O)O[C@@](Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1
InChIKey: NOHRUKAGQHKAAG-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 441.49, ALogP 6.57, HBA 3, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): CC(C)(C)CC(=O)O[C@](Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1
InChIKey: NOHRUKAGQHKAAG-RUZDIDTESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 441.49, ALogP 6.57, HBA 3, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): CC(C)(C)CC(=O)OC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: PJGYPEYROGHDLP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 475.94, ALogP 7.22, HBA 3, HBD 0, PSA 39.19, QED 0.35
Compound (SMILES): CC(C)(C)CC(=O)OC(Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccccn1
InChIKey: ZIXCJDSWBVXKBQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 489.51, ALogP 6.78, HBA 4, HBD 0, PSA 48.42, QED 0.25
Compound (SMILES): CC(C)(C)NC(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1
InChIKey: GYXYKHONOUOESY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 441.5, ALogP 5.68, HBA 2, HBD 2, PSA 54.02, QED 0.53
Compound (SMILES): O=C(NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: UQTUXPTVOSKJFL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 532.46, ALogP 7.17, HBA 2, HBD 1, PSA 41.99, QED 0.27
Compound (SMILES): O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1
InChIKey: ZYISXPJSUUTWCZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 453.51, ALogP 5.83, HBA 2, HBD 2, PSA 54.02, QED 0.49
Compound (SMILES): O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(F)cn1
InChIKey: GYYYHQSZFDEFKT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 471.5, ALogP 5.97, HBA 2, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: SFTLTTPNWPJOLE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 487.95, ALogP 6.48, HBA 2, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: BLGKGVMDNWKDHK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 505.94, ALogP 6.62, HBA 2, HBD 2, PSA 54.02, QED 0.37
Compound (SMILES): N#Cc1ccc([C@@](Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)nc1
InChIKey: JEEQNGNVAUWDGG-SANMLTNESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 496.51, ALogP 5.84, HBA 3, HBD 2, PSA 77.81, QED 0.42
Compound (SMILES): O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1
InChIKey: PNVJOEDGJGXSCN-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 489.49, ALogP 6.11, HBA 2, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): O=C(NC1CCCC1)NC(Cc1ccccc1)(c1ccc(Cl)nc1)c1cc(F)cc(C(F)(F)F)c1
InChIKey: ISBILROUUADQJQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 505.94, ALogP 6.62, HBA 2, HBD 2, PSA 54.02, QED 0.29
Compound (SMILES): COc1ccc([C@@](Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)cn1
InChIKey: NTJMXQNRGOZJFN-AREMUKBSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.52, ALogP 5.98, HBA 3, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: CHLOYGDBHBRFNK-MHZLTWQESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 632.91, ALogP 8.19, HBA 3, HBD 1, PSA 51.22, QED 0.19
Compound (SMILES): CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1
InChIKey: GPUPXRRVLPBXMU-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.57, ALogP 4.96, HBA 9, HBD 1, PSA 89.25, QED 0.36
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(Cc3cncc(F)c3)ccc1C2=O
InChIKey: SGXSQJCDFWYGRN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 382.4, ALogP 4.06, HBA 5, HBD 1, PSA 81.76, QED 0.51
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(Cc3ccncc3F)ccc1C2=O
InChIKey: JEKOIWILWQACKQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 382.4, ALogP 4.06, HBA 5, HBD 1, PSA 81.76, QED 0.51
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(Cc3cnccc3Cl)ccc1C2=O
InChIKey: BLTKTCQOSSTUDS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 398.85, ALogP 4.58, HBA 5, HBD 1, PSA 81.76, QED 0.48
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(C(=O)c3cccnc3)ccc1C2=O
InChIKey: WMZRGJNFVYCBOW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 378.39, ALogP 3.56, HBA 6, HBD 1, PSA 98.83, QED 0.48
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(C(F)(F)c3cccnc3)ccc1C2=O
InChIKey: POPYYVZUAWNIHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 400.39, ALogP 4.47, HBA 5, HBD 1, PSA 81.76, QED 0.48
Compound (SMILES): CC(C)n1cc(-c2ncc(N)nc2-c2ccc(F)cc2)ccc1=O
InChIKey: MNUJNGGYFNZUNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 324.36, ALogP 3.27, HBA 5, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): CC1CC[C@@H](C)N1Cc1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: GQNKLNZBZDEAMD-GICMACPYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 384.48, ALogP 4.31, HBA 5, HBD 1, PSA 72.11, QED 0.57
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CN3C4CCC3CC4)ccc1C2=O
InChIKey: CTSJRKVVECGHGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 382.47, ALogP 4.06, HBA 5, HBD 1, PSA 72.11, QED 0.58
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(Cc3cccnc3)ccc1C2=O
InChIKey: MOPAHRHEKKVOML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 364.41, ALogP 3.92, HBA 5, HBD 1, PSA 81.76, QED 0.52
Compound (SMILES): N#Cc1cncc(Cc2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)c1
InChIKey: RKKAXBCWGKKVRK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 389.42, ALogP 3.79, HBA 6, HBD 1, PSA 105.55, QED 0.5
Compound (SMILES): Nc1c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)cnc2ccnn12
InChIKey: BWUXSHHOKODNAK-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human recombinant DGAT2 expressed in insect cell membrane using [1-14C]decanoyl-CoA substrate by phospholipid flash plate assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.73, HBA 5, HBD 2, PSA 93.51, QED 0.75
Compound (SMILES): CNCCN1CCCc2cc(NC(=N)c3cccs3)ccc21
InChIKey: OGZIQVTYHMBLMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor by cell based functional assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 314.46, ALogP 3.16, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): O=C(NCCNC(=O)c1ccc([N+](=O)[O-])o1)c1ccc2ccccc2n1
InChIKey: IIVSZBWSUWHDTJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 354.32, ALogP 1.9, HBA 6, HBD 2, PSA 127.37, QED 0.4
Compound (SMILES): O=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1ccc(Cl)cc1
InChIKey: XMWNDTVHTNHYFX-WQRHYEAKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 333.77, ALogP 4.84, HBA 3, HBD 0, PSA 38.66, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: YXMDUWDFWMSLPL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 317.32, ALogP 1.31, HBA 6, HBD 2, PSA 127.64, QED 0.64
Compound (SMILES): C/C(NCc1ccc(Cl)c(Cl)c1)=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F
InChIKey: UMPWVLJNDUYMTN-MHWRWJLKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 485.32, ALogP 5.93, HBA 5, HBD 1, PSA 57.59, QED 0.47
Compound (SMILES): COc1cc(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)c1O
InChIKey: BKZCGLHVDIAKRY-VIZOYTHASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 393.82, ALogP 4.43, HBA 5, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): c1ccc(SCc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1
InChIKey: PPBPXERDKQIKHT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 382.47, ALogP 3.92, HBA 8, HBD 0, PSA 61.54, QED 0.5
Compound (SMILES): O=C(NC1c2ccccc2Oc2ccccc21)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NVVKTEAZJDRLIB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 380.79, ALogP 4.87, HBA 4, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)C1CC(c2cccc(Br)c2)=NO1
InChIKey: JICBZRZZXDVNNI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 471.33, ALogP 4.58, HBA 5, HBD 1, PSA 68.51, QED 0.59
Compound (SMILES): N#C/C(=C(/O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIKey: KATNKWWNYYKIKF-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 357.78, ALogP 4.81, HBA 6, HBD 1, PSA 100.05, QED 0.31
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CCCC3
InChIKey: MNTADZSGXZWTGJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 388.88, ALogP 3.33, HBA 6, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): Clc1ccc(-c2nn3c(Cc4ccccc4)nnc3s2)cc1Cl
InChIKey: AZZJWJUXNGACPE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 361.26, ALogP 4.75, HBA 5, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): O=c1/c(=C/c2cc(I)c(O)c([N+](=O)[O-])c2)sc2nc3ccccc3n12
InChIKey: OCRBPDYRGGEWNA-QPEQYQDCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 465.23, ALogP 2.68, HBA 7, HBD 1, PSA 97.74, QED 0.28
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccccc2)cc1
InChIKey: FKARVUSZHJPDIO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 450.56, ALogP 3.87, HBA 4, HBD 0, PSA 66.92, QED 0.55
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: YYMIRMSLYWWSQN-DCEDVJGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 45.92 nM (pChEMBL 7.340000152587891)
Descriptors: MW 591.75, ALogP 4.13, HBA 9, HBD 2, PSA 135.13, QED 0.2
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: VPBQJYJOINDMSD-XZOQPEGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 1.074 nM (pChEMBL 8.970000267028809)
Descriptors: MW 645.63, ALogP 4.1, HBA 8, HBD 3, PSA 137.93, QED 0.16
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: YGHNFSQMOVWZJH-GVXSCFBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 1.126 nM (pChEMBL 8.949999809265137)
Descriptors: MW 588.75, ALogP 3.45, HBA 8, HBD 3, PSA 137.93, QED 0.25
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: GXDZKYQEPCEEKN-QPNVDGBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 12.04 nM (pChEMBL 7.920000076293945)
Descriptors: MW 591.75, ALogP 3.98, HBA 9, HBD 2, PSA 135.13, QED 0.27
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: QJXCWZIIFUUKDF-OFAXGOBFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 1.269 nM (pChEMBL 8.899999618530273)
Descriptors: MW 645.63, ALogP 3.95, HBA 8, HBD 3, PSA 137.93, QED 0.17
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CCC(C)=O)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: CQMHGYDMPWZZIT-BUIBWNALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 13.37 nM (pChEMBL 7.869999885559082)
Descriptors: MW 589.78, ALogP 4.79, HBA 8, HBD 2, PSA 125.9, QED 0.26
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: ATGDFHAACSGXGG-OUIFVKKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 3.198 nM (pChEMBL 8.489999771118164)
Descriptors: MW 634.82, ALogP 4.56, HBA 9, HBD 3, PSA 147.16, QED 0.22
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: HVLPUMTUWCOXAB-KSNOWIBYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 1.367 nM (pChEMBL 8.859999656677246)
Descriptors: MW 603.77, ALogP 3.06, HBA 8, HBD 3, PSA 141.17, QED 0.26
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1=O)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: JKHQJAXRLPWNHI-PVERMEFCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 453.1 nM (pChEMBL 6.340000152587891)
Descriptors: MW 575.71, ALogP 3.35, HBA 9, HBD 2, PSA 135.13, QED 0.31
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: CNYNOTFCYHOHBF-DFFQVNEFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 588.75, ALogP 3.31, HBA 8, HBD 3, PSA 137.93, QED 0.28
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H](C)C(=O)OC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: DIIUHRVFSKADHS-QGUKFAFCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 1.665 nM (pChEMBL 8.779999732971191)
Descriptors: MW 564.7, ALogP 3.38, HBA 8, HBD 2, PSA 131.47, QED 0.23
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: XBPGDBYKSFVWDM-LHYMKVENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 17.32 nM (pChEMBL 7.760000228881836)
Descriptors: MW 564.7, ALogP 3.38, HBA 8, HBD 2, PSA 131.47, QED 0.31
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JJONTVSMJKRGJO-WDJPJFJCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 0.563 nM (pChEMBL 9.25)
Descriptors: MW 618.58, ALogP 3.35, HBA 7, HBD 3, PSA 134.27, QED 0.19
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H](C)C(=O)OC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: CVWATNIEMLNMNA-LHYMKVENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 0.372 nM (pChEMBL 9.430000305175781)
Descriptors: MW 564.7, ALogP 3.24, HBA 8, HBD 2, PSA 131.47, QED 0.32
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: KVKPWRDMMABYRK-OUIFVKKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 3.256 nM (pChEMBL 8.489999771118164)
Descriptors: MW 576.72, ALogP 2.46, HBA 7, HBD 3, PSA 137.51, QED 0.3
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOC1=O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: QSWACDYXJYMKJF-OUIFVKKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 1.056 nM (pChEMBL 8.979999542236328)
Descriptors: MW 577.7, ALogP 2.88, HBA 8, HBD 2, PSA 134.71, QED 0.33
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: RBHWMZGUSZDYML-LHVUSNKQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 561.7, ALogP 2.71, HBA 7, HBD 3, PSA 134.27, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFZCLMZUABKABL-GVCDGELBSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor Y7.33A mutant assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 969.16, ALogP -3.45, HBA 12, HBD 12, PSA 403.31, QED 0.02
Compound (SMILES): N=C(N)N/N=C/c1ccc(-c2ccc(Br)cc2C(F)(F)F)o1
InChIKey: YHJDDQZWQGAPGR-CGOBSMCZSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor Y7.33A mutant assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.15, ALogP 3.54, HBA 3, HBD 3, PSA 87.4, QED 0.44