lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2cccnc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: GGLPGJVTKZZDOK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 445.48, ALogP 2.35, HBA 7, HBD 2, PSA 117.91, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(NC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)c(=O)n(C)c2)cc1
InChIKey: DIKUASZNXNXSOM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 1528 nM (pChEMBL 5.820000171661377)
Descriptors: MW 474.52, ALogP 2.97, HBA 7, HBD 2, PSA 114.25, QED 0.47
Compound (SMILES): Cc1ncc(Cn2c(C)c(CCO)sc2=O)c(N)n1
InChIKey: VXCONGLPCAPYEU-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of apo-transketolase
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 280.35, ALogP 0.48, HBA 7, HBD 2, PSA 94.03, QED 0.85
Compound (SMILES): CCCCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: GNFGAVCXKPDIDD-QUJGQYFQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor by cAMP assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 387.52, ALogP 4.05, HBA 3, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): N=C(N)N/N=C/c1ccc(/C=N/NC(=N)N)cc1
InChIKey: DJQYBCUFGZTQSR-IAGONARPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 246.28, ALogP -0.68, HBA 4, HBD 6, PSA 148.52, QED 0.24
Compound (SMILES): Clc1cc(Nc2ncnc3[nH]nc(OCCCN4CCOCC4)c23)ccc1OCc1ccccn1
InChIKey: HYWZCMMMRGRRRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.97, ALogP 3.83, HBA 9, HBD 2, PSA 110.31, QED 0.32
Compound (SMILES): OC1CCN(CCCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: YJELZTGEMAQGHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 510, ALogP 3.95, HBA 9, HBD 3, PSA 121.31, QED 0.27
Compound (SMILES): OCCOc1n[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: BVXBBIZFISJCMB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.84, ALogP 3.1, HBA 8, HBD 3, PSA 118.07, QED 0.4
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2Cl)CC1
InChIKey: SDHOGIQMQNVNCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Antagonist activity at rat muscarinic M2 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 371.91, ALogP 4.05, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccccc2)cc1)N(Cc1ccccc1)c1cccn(O)c1=S
InChIKey: FGVRDWMLTSAQAQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.57, ALogP 5.64, HBA 6, HBD 1, PSA 71.77, QED 0.28
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCCN1O
InChIKey: DIWCYPNWGCAUKU-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 396.85, ALogP 2.79, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): CO[C@]1(c2ccccc2)CCCC[C@@H]1CN(C)C
InChIKey: HRKLUXSFAYPUIK-CVEARBPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 247.38, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CO[C@@]1(c2ccccc2)CCCC[C@H]1CN(C)C
InChIKey: HRKLUXSFAYPUIK-JKSUJKDBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 247.38, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cn1cc(-c2cccc(O)c2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: NQHIKOUEIKTYET-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.49, ALogP 2.66, HBA 7, HBD 3, PSA 125.25, QED 0.43
Compound (SMILES): Cn1cc(-c2ccc(O)cc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: ZNBSWNJGFHGISJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 460.49, ALogP 2.66, HBA 7, HBD 3, PSA 125.25, QED 0.43
Compound (SMILES): Cn1cc(-c2ccccc2O)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: OYXHTTOPLOXRLY-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 460.49, ALogP 2.66, HBA 7, HBD 3, PSA 125.25, QED 0.43
Compound (SMILES): Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 0.61, HBA 5, HBD 2, PSA 75.91, QED 0.79
Compound (SMILES): CC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: VCLIJEXQJYQZJP-GFXFGIRVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE4 from human EP4 receptor
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 317.39, ALogP 2.25, HBA 3, HBD 2, PSA 77.84, QED 0.76
Compound (SMILES): CCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: RMECTAMPYLXVMJ-LHWQUMODSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE4 from human EP4 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 331.41, ALogP 2.64, HBA 3, HBD 2, PSA 77.84, QED 0.72
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)cc2Cl)CC1
InChIKey: IKOHDVPRNAINBB-MOPGFXCFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Antagonist activity at rat muscarinic M2 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 383.92, ALogP 4.22, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCOCC4)c23)ccc1OCc1ccccn1
InChIKey: GOWVVIDXCJWUFJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.94, ALogP 3.43, HBA 9, HBD 2, PSA 110.31, QED 0.37
Compound (SMILES): CN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: HVBCQBVRPBCTHZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 456.4, ALogP 3.6, HBA 7, HBD 1, PSA 98.07, QED 0.57
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)N(C)c3cccn(O)c3=O)cc2)cc1
InChIKey: WIAJGSYMEDWMGP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 402.43, ALogP 2.71, HBA 7, HBD 1, PSA 98.07, QED 0.64
Compound (SMILES): O=C([O-])c1ccc(Cc2cc(Cl)ccc2OCc2ccccc2)s1.[Na+]
InChIKey: HXWMHPDAHRZXLK-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor by FLIPR assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.85, ALogP 5.27, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C([O-])c1ccc(Cc2cc(Cl)ccc2OCc2ccccc2)o1.[Na+]
InChIKey: CXXYYIHGGMZUAL-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor by FLIPR assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 342.78, ALogP 4.8, HBA 3, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): Cc1cc(C(=O)[O-])oc1Cc1cc(Cl)ccc1OCc1ccccc1.[Na+]
InChIKey: XKRBCHJTGABSNC-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor by FLIPR assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.81, ALogP 5.11, HBA 3, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): CNC[C@@H]1CCCC[C@@]1(OC)c1cccc(O)c1
InChIKey: OSJBPKOZISTQCO-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 249.35, ALogP 2.64, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): CNC[C@@H]1CCCC[C@@]1(OC)c1cccc(OC)c1
InChIKey: ZQJYAEVPJBDRFS-GOEBONIOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 3378 nM (pChEMBL 5.46999979019165)
Descriptors: MW 263.38, ALogP 2.95, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): CNC[C@H]1CCCC[C@]1(OC)c1cccc(O)c1
InChIKey: OSJBPKOZISTQCO-HIFRSBDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 249.35, ALogP 2.64, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)[C@H](C(C)C)C2)cc1OC
InChIKey: NHRRFDZINPNYTH-QFIPXVFZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 463.58, ALogP 3.67, HBA 5, HBD 1, PSA 90.19, QED 0.4
Compound (SMILES): Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCCCO4)c23)ccc1OCc1ccccn1
InChIKey: YXSPCGHWERIFCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 495.97, ALogP 4.52, HBA 9, HBD 2, PSA 110.31, QED 0.35
Compound (SMILES): COC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: RHSAUGZCZKFNLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 510, ALogP 4.21, HBA 9, HBD 2, PSA 110.31, QED 0.32
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccccc3)cc2Cl)CC1
InChIKey: PUIFCTVMZJJWPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Antagonist activity at rat muscarinic M4 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 343.86, ALogP 3.73, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(CN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1)N1CCOCC1
InChIKey: GJFWRLSCEYCXSO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 519.96, ALogP 2.59, HBA 8, HBD 1, PSA 118.38, QED 0.48
Compound (SMILES): CN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: WVYUBYOZPPLWTR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 440.4, ALogP 3.72, HBA 6, HBD 1, PSA 88.84, QED 0.61
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCNC(=O)CCCCCNC(=O)COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)ccc1O)C(C)C
InChIKey: WHKGYJCRLQITBW-SWJBRDQASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 899.96
Compound (SMILES): CN1CCN(CCN(c2cccn(O)c2=O)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: JGESVFFMSKZGDK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 519.02, ALogP 2.97, HBA 8, HBD 1, PSA 95.32, QED 0.46
Compound (SMILES): CNC[C@H]1CCCC[C@]1(OC)c1cccc(OC)c1
InChIKey: ZQJYAEVPJBDRFS-ZBFHGGJFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 3172 nM (pChEMBL 5.5)
Descriptors: MW 263.38, ALogP 2.95, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCCN(C)C)CCN2)c1
InChIKey: KCPUSDLIDQXISF-XFBWMNOSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 602.77, ALogP 3.94, HBA 6, HBD 3, PSA 94.14, QED 0.29
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCC3CCCCC3)CCN2)c1
InChIKey: OSVQUANTTIARBU-GJZXTFMBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 627.82, ALogP 5.95, HBA 5, HBD 3, PSA 90.9, QED 0.24
Compound (SMILES): COc1ccc(CC(=O)N2C(C)CN(/C(=N/C#N)Nc3ccccc3C)CC2C)cc1OC
InChIKey: OUWZUBQJSSVTNY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 449.56, ALogP 3.43, HBA 5, HBD 1, PSA 90.19, QED 0.43
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)cn(CC2CC2)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: SRRARWAZSWSFNR-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 484.56, ALogP 3.83, HBA 6, HBD 2, PSA 105.02, QED 0.45
Compound (SMILES): Cn1cc(-c2ccccc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: ANGZYJHVTPDSFK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.5, ALogP 2.96, HBA 6, HBD 2, PSA 105.02, QED 0.51
Compound (SMILES): CCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: WLHVLZCAYDHWGO-IALFWVKVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE4 from human EP4 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 373.49, ALogP 3.81, HBA 3, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCNCC4)c23)ccc1OCc1ccccn1
InChIKey: CAZQZPUZMIOJCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.96, ALogP 3.01, HBA 9, HBD 3, PSA 113.11, QED 0.33
Compound (SMILES): Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCC4)c23)ccc1OCc1ccccn1
InChIKey: KOQXIMMOAUHZFN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.95, ALogP 4.2, HBA 8, HBD 2, PSA 101.08, QED 0.38
Compound (SMILES): CCCCN(CCCC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-].[Br-]
InChIKey: VZUVCAGXYLMFEC-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 451.74, ALogP 6.82, HBA 1, HBD 0, PSA 7.12, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-].[Br-]
InChIKey: HLNKJDYNEWLULB-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 395.64, ALogP 5.26, HBA 1, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): O=c1c(N(CCN2CCSCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)cccn1O
InChIKey: OMPYFSXSVDORIO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 522.05, ALogP 3.78, HBA 8, HBD 1, PSA 92.08, QED 0.45
Compound (SMILES): O=c1c(N(CCN2CCOCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)cccn1O
InChIKey: LNJYGNLGJFKFCM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 505.98, ALogP 3.06, HBA 8, HBD 1, PSA 101.31, QED 0.47
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCCOC)CCN2)c1
InChIKey: QZIUWBOXWNXLDR-RRGQHJHPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 589.72, ALogP 4.02, HBA 6, HBD 3, PSA 100.13, QED 0.27
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCC3CC3)CCN2)c1
InChIKey: WSFDRCGQYOUFEJ-XFBWMNOSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 585.74, ALogP 4.78, HBA 5, HBD 3, PSA 90.9, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N2CCN(/C(=N/C#N)Nc3cccc4ncccc34)CC2c2ccccc2)cc1OC
InChIKey: KMQDXQUTSKJMBL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 520.59, ALogP 4.7, HBA 6, HBD 1, PSA 103.08, QED 0.23
Compound (SMILES): COc1ccc(CCCC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)cc1OC
InChIKey: ACGZLYSAITUWCA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 525.65, ALogP 5.17, HBA 5, HBD 1, PSA 90.19, QED 0.25
Compound (SMILES): O=C(Nc1cc(-c2cccc(F)c2F)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: GTIVALHFRYXWRY-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 548.47, ALogP 4.26, HBA 6, HBD 2, PSA 105.02, QED 0.37
Compound (SMILES): CC(=O)N1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: JNCKWWADGCZZGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523, ALogP 3.27, HBA 9, HBD 2, PSA 121.39, QED 0.34
Compound (SMILES): CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: BZUIGXZUUGQBLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.99, ALogP 3.35, HBA 9, HBD 2, PSA 104.32, QED 0.36
Compound (SMILES): O=C1C[C@@H]2c3ccccc3O[C@H]3c4cc(O)ccc4-c4c(O)cc(O)c1c4[C@H]23
InChIKey: DBGJQYIYUBGFLT-GQIHDASDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 372.38, ALogP 4.37, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): CNCCOc1n[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: MPSMEEDGQBLMNI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 425.88, ALogP 3.32, HBA 8, HBD 3, PSA 109.87, QED 0.35
Compound (SMILES): O=C1C[C@]2(O)c3ccccc3O[C@H]3c4cc(O)ccc4-c4c(O)cc(O)c1c4[C@@H]32
InChIKey: CJDAIJHZTKDLTJ-VABKMULXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B by Lineweaver-Burke plot
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 388.38, ALogP 3.48, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): O=C1c2c(O)cc(O)c3c2[C@@H]2[C@@H](c4ccccc4O[C@H]2c2cccc(O)c2-3)[C@H]1O
InChIKey: JFOHOILWNMBZGW-QSABTFIQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 388.38, ALogP 3.34, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): O=c1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cccn1O
InChIKey: ROXDKSYNRMRPOM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 448.5, ALogP 4.27, HBA 6, HBD 1, PSA 88.84, QED 0.43
Compound (SMILES): CCN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: NZHYOLNTGNGMON-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 386.43, ALogP 3.09, HBA 6, HBD 1, PSA 88.84, QED 0.66
Compound (SMILES): CC(C)N(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: LUXNVTGRZAPNHK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 400.46, ALogP 3.48, HBA 6, HBD 1, PSA 88.84, QED 0.64
Compound (SMILES): O=C([O-])c1coc(Cc2cc(Cl)ccc2OCc2ccccc2)n1.[Na+]
InChIKey: SLHHWKVTMCHQQF-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor by FLIPR assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 343.77, ALogP 4.2, HBA 4, HBD 1, PSA 72.56, QED 0.73
Compound (SMILES): CCCCO[C@H]1CCN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N(CCC)CCC)c2)C1
InChIKey: KFFGTGJROQQPNX-XFBWMNOSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 587.75, ALogP 5.17, HBA 5, HBD 3, PSA 90.9, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OC(C)C)CCN2)c1
InChIKey: FODNXSYOKTVTCQ-RRGQHJHPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 573.73, ALogP 4.78, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): CNCC1CCCCC1(OC)c1cccc(OC)c1
InChIKey: ZQJYAEVPJBDRFS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 2686 nM (pChEMBL 5.570000171661377)
Descriptors: MW 263.38, ALogP 2.95, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): COc1ccc(CCC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)cc1OC
InChIKey: WIHCHSXCHHKOFT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 511.63, ALogP 4.78, HBA 5, HBD 1, PSA 90.19, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)cc1OC
InChIKey: DDFDPKQHHZWBEU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 483.57, ALogP 4.46, HBA 5, HBD 1, PSA 90.19, QED 0.33
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
InChIKey: XMOCLSLCDHWDHP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): O=C(Nc1cc(-c2cccc(F)c2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: XWYBCZLTGWYNFJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.48, ALogP 4.12, HBA 6, HBD 2, PSA 105.02, QED 0.39
Compound (SMILES): O=C(Nc1cc(-c2ccccc2F)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: KWFVVFFVJWGHHI-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 530.48, ALogP 4.12, HBA 6, HBD 2, PSA 105.02, QED 0.39
Compound (SMILES): CCCCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1
InChIKey: YYYAVCKEQQNXIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Antagonist activity at rat muscarinic M4 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 337.9, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): COc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1ccccn1
InChIKey: VMDUWDNQTGHKSN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 491.55, ALogP 2.91, HBA 10, HBD 3, PSA 130.54, QED 0.3
Compound (SMILES): CN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: UEFDPQIFYVNTDS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.4, ALogP 2.7, HBA 6, HBD 1, PSA 88.84, QED 0.7
Compound (SMILES): COc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1cccc(F)c1
InChIKey: PXOQNEQRSUORAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.55, ALogP 3.66, HBA 9, HBD 3, PSA 117.65, QED 0.29
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)N(C)c3cccn(O)c3=O)cc2)cc1
InChIKey: GVTAXPJFCIKNRR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 386.43, ALogP 3.01, HBA 6, HBD 1, PSA 88.84, QED 0.68
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)c(=O)n1O
InChIKey: CQAUVGAVNXQLQF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 420.87, ALogP 3.66, HBA 6, HBD 1, PSA 88.84, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCC)CCN2)c1
InChIKey: JWYOKBPWLVCFKU-ICYKMPLBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 559.7, ALogP 4.39, HBA 5, HBD 3, PSA 90.9, QED 0.34
Compound (SMILES): COc1cccc([C@@]2(OCCCO)CCCC[C@@H]2CN(C)C)c1
InChIKey: GWOOARVSRFHYAH-MJGOQNOKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 1493 nM (pChEMBL 5.829999923706055)
Descriptors: MW 321.46, ALogP 3.04, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](CC3CCCCC3)CCN2)c1
InChIKey: QUQBNDBRZFKIQQ-FLQGXGFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 611.82, ALogP 6.58, HBA 4, HBD 3, PSA 81.67, QED 0.24
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OC(C)=O)CCN2)c1
InChIKey: MORGCTFWWMNIEY-ICYKMPLBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 573.68, ALogP 3.92, HBA 6, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2c[nH]c3ccccc23)C(c2ccccc2)C1
InChIKey: FZKYRLUFPKMCIV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 476.58, ALogP 4.85, HBA 3, HBD 2, PSA 87.52, QED 0.25
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)C(c2ccccc2)C1
InChIKey: JZSWOUQBABEFPZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.67, ALogP 5.74, HBA 3, HBD 1, PSA 71.73, QED 0.33
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1OC
InChIKey: UBYBLIILTZTSFV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 437.54, ALogP 3.58, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): O=C(Nc1cc(-c2ccc(O)cc2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: HVKODJSGQZTNDF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 528.49, ALogP 3.69, HBA 7, HBD 3, PSA 125.25, QED 0.37
Compound (SMILES): O=C(Nc1cc(-c2ccn[nH]2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: SVZKFTJMAREGOJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 502.46, ALogP 2.71, HBA 7, HBD 3, PSA 133.7, QED 0.39
Compound (SMILES): CC(=O)Nc1ncc(Cc2csc(CCO)c2C)c(N)n1
InChIKey: ICBBIEGXLGPMJC-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.39, ALogP 1.51, HBA 6, HBD 3, PSA 101.13, QED 0.78
Compound (SMILES): Cc1c(Cc2cnc(N)nc2N)csc1CCO
InChIKey: CJBMRDRJZUVESD-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 264.35, ALogP 1.14, HBA 6, HBD 3, PSA 98.05, QED 0.77
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)cn(CC2CC2)c1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: WBEZWDQPJDHRFH-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 509.61, ALogP 4.95, HBA 5, HBD 2, PSA 92.13, QED 0.39
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2C)cn1
InChIKey: LYCPWHYCBIEJPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 475.55, ALogP 3.74, HBA 9, HBD 3, PSA 121.31, QED 0.35
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2F)cn1
InChIKey: KOBKLBFNTIJTTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 479.52, ALogP 3.57, HBA 9, HBD 3, PSA 121.31, QED 0.35
Compound (SMILES): Cc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1ccccn1
InChIKey: GYDNMCFYNSRRTC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 475.55, ALogP 3.21, HBA 9, HBD 3, PSA 121.31, QED 0.33
Compound (SMILES): Cc1ccn(O)c(=O)c1N(C)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: QVVWOFJAPGVZJV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.87, ALogP 3.66, HBA 6, HBD 1, PSA 88.84, QED 0.64
Compound (SMILES): CN(c1cc(Br)cn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: XFIGJGXIKVKUNO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 485.74, ALogP 4.12, HBA 6, HBD 1, PSA 88.84, QED 0.55
Compound (SMILES): CN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: HAPYOOOJPQOLHH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.85, ALogP 3.36, HBA 6, HBD 1, PSA 88.84, QED 0.66
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](CCc3ccccc3)CCN2)c1
InChIKey: KBVPZKQXFAMKSU-IIFCFJOHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 619.8, ALogP 6.24, HBA 4, HBD 3, PSA 81.67, QED 0.2
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](C3CCCCC3)CCN2)c1
InChIKey: HPZJATXZBWZOFX-NEVPTIFISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 597.79, ALogP 6.19, HBA 4, HBD 3, PSA 81.67, QED 0.27
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(OCCO)c1cccc(O)c1
InChIKey: CWHLGCRIEMGRGS-WBVHZDCISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 1503 nM (pChEMBL 5.820000171661377)
Descriptors: MW 293.41, ALogP 2.35, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2c[nH]cn2)C(c2ccccc2)C1
InChIKey: YIHAOXURLVHHRD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 3.1, HBA 4, HBD 2, PSA 100.41, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RKWHWFONKJEUEF-GQUPQBGVSA-O
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 4 secs followed by substrate addition and measured after 30 mins by luminescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 449.39, ALogP 0.38, HBA 10, HBD 8, PSA 191.6, QED 0.2
Compound (SMILES): Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1
InChIKey: VEVZSMAEJFVWIL-UHFFFAOYSA-O
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha-LBD assessed as recruitment of co-activator peptide after 2 hrs by TR-FRET assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 287.25, ALogP 2.91, HBA 5, HBD 5, PSA 112.45, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2cccnc2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: SRVCWBKCJAOREZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 513.48, ALogP 3.38, HBA 7, HBD 2, PSA 117.91, QED 0.43
Compound (SMILES): Cc1c(Cc2cnc(-c3ccccc3)nc2N)csc1CCO
InChIKey: REJYOGBVJYBRLX-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of apo-transketolase by coupled TPPK/Apo-TK enzymatic assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 325.44, ALogP 3.22, HBA 5, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2Cl)cn1
InChIKey: UWUFUUGZSOQBCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 495.97, ALogP 4.08, HBA 9, HBD 3, PSA 121.31, QED 0.33
Compound (SMILES): Cc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1cccc(F)c1
InChIKey: RVSMZHTVMMGSFY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 492.56, ALogP 3.96, HBA 8, HBD 3, PSA 108.42, QED 0.32
Compound (SMILES): O=c1c(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)cccn1O
InChIKey: HULXBZPKHGNNND-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 392.82, ALogP 3.33, HBA 6, HBD 2, PSA 97.63, QED 0.65
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccccc3)cc2)o1
InChIKey: ZSZOBVLJWIXXND-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic domain by fluorescent substrate assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 335.36, ALogP 3.25, HBA 4, HBD 2, PSA 79.54, QED 0.77
Compound (SMILES): O=c1c(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cccn1O
InChIKey: RRZNITDSNPAPBH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.82, ALogP 3.21, HBA 5, HBD 2, PSA 88.4, QED 0.68
Compound (SMILES): CO[C@@H]1CN(C[C@H]2Cc3ccc(C#N)cc3C2)CC[C@H]1n1c(C(C)(C)O)nc2cc(C)ccc21
InChIKey: DDPFMTCKLODLQM-GKBBYZSKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by cAMP assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.61, ALogP 4.12, HBA 6, HBD 1, PSA 74.31, QED 0.62
Compound (SMILES): CO[C@@H]1CN(CC2Cc3ccccc3C2)CC[C@H]1n1c(C)nc2cc(C)ccc21
InChIKey: UETBCRHGQLBFHE-JWQCQUIFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by cAMP assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.54, ALogP 4.33, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): CO[C@@H]1CN(C[C@H]2Cc3ccc(Br)cc3C2)CC[C@H]1n1c(C(C)(C)O)nc2cc(C)ccc21
InChIKey: NNGIOOYYOUWXAP-PISWEHOVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by cAMP assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.49, ALogP 5.01, HBA 5, HBD 1, PSA 50.52, QED 0.52
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Cc3ccc(OC)cc3)CCN2)c1
InChIKey: GBUKYTVLTOIORB-NUUAREAFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 635.8, ALogP 5.86, HBA 5, HBD 3, PSA 90.9, QED 0.21
Compound (SMILES): COc1cccc([C@@]2(OCCO)CCCC[C@@H]2CN(C)C)c1
InChIKey: CUCYIEARHKRHHK-AEFFLSMTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.43, ALogP 2.65, HBA 4, HBD 1, PSA 41.93, QED 0.84
Compound (SMILES): Cc1ccn(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)n1
InChIKey: YPKYYMCYYMGXOT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.54, ALogP 3.33, HBA 5, HBD 1, PSA 89.55, QED 0.38
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cn2nccc2C)C(c2ccccc2)C1
InChIKey: OBACOJBHISCPLA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.54, ALogP 3.33, HBA 5, HBD 1, PSA 89.55, QED 0.38
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: PAVNCDNTAVTPEH-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 512.49, ALogP 3.98, HBA 6, HBD 2, PSA 105.02, QED 0.43
Compound (SMILES): O=C(Nc1cc(-c2ccsc2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: FFKPPUNDGBQEFD-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 518.52, ALogP 4.05, HBA 7, HBD 2, PSA 105.02, QED 0.43
Compound (SMILES): Cc1c(Cc2cnc(C3CC3)nc2N)csc1CCO
InChIKey: GDKTUPHEYPDPSG-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of apo-transketolase by coupled TPPK/Apo-TK enzymatic assay
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 289.4, ALogP 2.43, HBA 5, HBD 2, PSA 72.03, QED 0.89
Compound (SMILES): Cc1c(Cc2cnc(C(F)(F)F)nc2N)csc1CCO
InChIKey: WOWPAXLLLPVQGK-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of apo-transketolase by coupled TPPK/Apo-TK enzymatic assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 317.34, ALogP 2.57, HBA 5, HBD 2, PSA 72.03, QED 0.91
Compound (SMILES): Cc1ncc(Cc2csc(CCO)c2C)c(N)n1
InChIKey: HLBXMICRXICHJQ-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 263.37, ALogP 1.86, HBA 5, HBD 2, PSA 72.03, QED 0.88
Compound (SMILES): Cc1c(Cc2cnc(C(C)C)nc2N)csc1CCO
InChIKey: OOQRXXFASFGVQD-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of apo-transketolase by coupled TPPK/Apo-TK enzymatic assay
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 291.42, ALogP 2.68, HBA 5, HBD 2, PSA 72.03, QED 0.89