lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3nccc4ccccc34)no2)CC1
InChIKey: HRCSHGYOQCEMTF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 439.52, ALogP 4.73, HBA 5, HBD 1, PSA 84.15, QED 0.5
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21
InChIKey: RHJNQTDEEXCGSA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 469.55, ALogP 2.82, HBA 7, HBD 1, PSA 81.39, QED 0.44
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cccc(Cl)c2)c1
InChIKey: QRGBOABBMKYMLG-UXHICEINSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by continuous fluorimetric assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 478.01, ALogP 2.42, HBA 5, HBD 2, PSA 109.57, QED 0.61
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: RWHIDQWJRLHVCH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 568.59, ALogP 6.68, HBA 4, HBD 1, PSA 50.16, QED 0.24
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccccc1)Cc1ccccc1F
InChIKey: JKNMLQBDAFABJN-MSOLQXFVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by continuous fluorimetric assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.52, ALogP 2.06, HBA 4, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): COc1cccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2ccc(N3CCOCC3)cc2)c1
InChIKey: AYULBOXVHKIVEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 490.99, ALogP 5.11, HBA 7, HBD 0, PSA 57.61, QED 0.48
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccccc1
InChIKey: NFHCBRWUVWGFHZ-INIZCTEOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.8, ALogP 2.32, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C1CCCCCC1
InChIKey: LOYNXKUDTAAJJS-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.87, ALogP 2.98, HBA 3, HBD 2, PSA 81.99, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(Cc3c(C)nc4cc(C)nc(C)n34)CC2)cc1
InChIKey: LPJGAZGHYONJPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.48, ALogP 2.99, HBA 6, HBD 0, PSA 45.9, QED 0.71
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1
InChIKey: MNOJZNBDQCIJLT-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.82, ALogP 1.36, HBA 5, HBD 2, PSA 99.81, QED 0.76
Compound (SMILES): Cc1nc(C)c(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)s1
InChIKey: NITBWRSUGPDTIJ-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.87, ALogP 2.39, HBA 5, HBD 2, PSA 94.88, QED 0.76
Compound (SMILES): CCc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1
InChIKey: NKSUVPDDRBSPTR-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.84, ALogP 1.62, HBA 5, HBD 2, PSA 99.81, QED 0.72
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(=O)[nH]c1
InChIKey: XWTMTWASFBCEMU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 566.6, ALogP 5.83, HBA 4, HBD 2, PSA 70.13, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc3c(=O)[nH]c(N(C)C)nc3[nH]2)CC1
InChIKey: OIAXKPXJNIOPBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.47, ALogP 1.65, HBA 6, HBD 2, PSA 80.49, QED 0.7
Compound (SMILES): CC[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1
InChIKey: YYOXBGHALUHPAP-JTHBVZDNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.56, ALogP 5.56, HBA 4, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccc(F)cc4)CC3)n2c(C)n1
InChIKey: RTYGYVMXTLAVMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 353.44, ALogP 3.12, HBA 5, HBD 0, PSA 36.67, QED 0.72
Compound (SMILES): CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: DMDNERFCUCYCGM-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 211.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 289.32, ALogP 0.59, HBA 8, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): CC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
InChIKey: KIJIJUXKXSTTLC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 399.51, ALogP 4.11, HBA 5, HBD 0, PSA 55.84, QED 0.68
Compound (SMILES): COc1cccc2c1S(=O)(=O)C(C)C(c1ccc(OCCCN3CCCC3)cc1)O2
InChIKey: OEPQINMROZHEAJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): COc1cccc2c1OC(c1ccc(OCCCN3CCCCC3)cc1)C(C)S2(=O)=O
InChIKey: DVRYVDLSLSFVCU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 445.58, ALogP 4.25, HBA 6, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-IJLUTSLNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3ccccc23)n1
InChIKey: MFDANRLNPBAUHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 354.34, ALogP 4.89, HBA 3, HBD 2, PSA 67.59, QED 0.54
Compound (SMILES): CN1CCC[C@@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1.[Br-]
InChIKey: QKBNQVVTYRQENH-QTQXQZBYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 468.66, ALogP 5.56, HBA 5, HBD 0, PSA 35.53, QED 0.23
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Oc1ccc(CN(Cc2ccc(O)c(O)c2)c2ccc3c(c2)OCO3)cc1O
InChIKey: FQPNWTQWSMOJRB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R-mediated colony formation in human PC3 cells after 12 days by MTT assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 381.38, ALogP 3.44, HBA 7, HBD 4, PSA 102.62, QED 0.5
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C1(O)c2ccccc2-c2ccccc21
InChIKey: VJOYACFUOINUHV-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 335.4, ALogP 2.54, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: MVEPXAZDSUKBQJ-VDVBFHQISA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 454.64, ALogP 4.44, HBA 5, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: XLAKJQPTOJHYDR-QTQXQZBYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 484.66, ALogP 4.67, HBA 6, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(O)c2ccccc2Oc2ccccc21.[Br-]
InChIKey: OWSMBRZAWZLSGI-IJADKNTHSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 486.59, ALogP 4.65, HBA 5, HBD 1, PSA 64.99, QED 0.3
Compound (SMILES): O=C1N(CCN2C[C@H]3CC[C@H](CC3)C2)CCN1c1cccc(Cl)c1
InChIKey: JGRQIRDAIIUUCX-IYBDPMFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.89, ALogP 3.7, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): Cl.N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: TZWXUQQRGYTXLS-XVUIFDSFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cc(F)cc(F)c3)s2)cc1OCCO
InChIKey: ATESJOJGSWWETO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 420.44, ALogP 3.64, HBA 6, HBD 2, PSA 80.68, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3ccc(F)c(Cl)c3)s2)cc1OCCO
InChIKey: IXAHGCSQQMXJED-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 436.89, ALogP 4.16, HBA 6, HBD 2, PSA 80.68, QED 0.55
Compound (SMILES): Cc1cc(CN(C)CCN2CCN(c3cccc(Cl)c3)C2=O)on1
InChIKey: ZLUNFIBGQZUIIC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.83, ALogP 3.01, HBA 4, HBD 0, PSA 52.82, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=C3\NC(=O)N(c4ccccc4)C3=O)o2)ccc1Cl
InChIKey: QBCJHAKYAHFFKF-BOPFTXTBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.8, ALogP 4.4, HBA 4, HBD 2, PSA 99.85, QED 0.49
Compound (SMILES): O=C(N1CCCCC1)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH incubated 1 hr prior to addition of arachidonyl-amino-methyl-coumarin amide
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): O=C(Oc1ccc(Cl)c(F)c1)N1CCN2CCC1CC2
InChIKey: HKCDBLXAWUUUQZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3 nAChR in human IMR32 cells
Measurement: IC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 298.75, ALogP 2.76, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(CCCCc1cccs1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: NFXYGJNCWVDKLI-KRWDZBQOSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 5912 nM (pChEMBL 5.230000019073486)
Descriptors: MW 359.45, ALogP 3.63, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): O=C(CCCc1cccs1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: ZNWRFPVDGXFUAW-INIZCTEOSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 624.7 nM (pChEMBL 6.199999809265137)
Descriptors: MW 345.42, ALogP 3.24, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2O)o1)c1ccc(Cl)cc1
InChIKey: CHLPXIDKWUXGMX-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 346.8, ALogP 4.07, HBA 6, HBD 1, PSA 76.22, QED 0.55
Compound (SMILES): O=C(CCCC[C@@H]1CCSCS1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: HTHZTBYLKMGLJH-SJORKVTESA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 4368 nM (pChEMBL 5.360000133514404)
Descriptors: MW 395.55, ALogP 3.91, HBA 5, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1
InChIKey: VNLMFXZWGFBMJJ-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A1
Measurement: Ki = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 374.85, ALogP 4.59, HBA 6, HBD 0, PSA 65.22, QED 0.45
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1(C(F)(F)F)CC1)Cc1cc(F)c(F)cc1F
InChIKey: YTHJXAUPNDUWBV-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 451.41, ALogP 2.81, HBA 3, HBD 2, PSA 75.43, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CCC1)Cc1cc(F)c(F)cc1F
InChIKey: OYVMWBWMXNWNTB-CABCVRRESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.44, ALogP 2.27, HBA 3, HBD 2, PSA 75.43, QED 0.69
Compound (SMILES): N[C@H]1Cn2c(nc3cc(F)ccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: HICVPWDOTHGSKJ-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.3, ALogP 3.26, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)C3CC3)n2)cc1
InChIKey: NOTRZUKRLIEQMJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.4, ALogP 2.58, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): N[C@H]1Cn2c(nc3cc(C(F)(F)F)ccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: NCNSJFNPJUWDBK-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.31, ALogP 4.14, HBA 3, HBD 1, PSA 43.84, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc2nc3n(c2c1)C[C@H](N)[C@@H](c1cc(F)c(F)cc1F)C3.O=C(O)C(F)(F)F
InChIKey: KIIYQAQRXRUTCG-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.41, ALogP 2.52, HBA 5, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: PBANDLYPUDAWHY-FUKIBTTHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human serotonin transporter expressed in CHO cell membrane by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 524.75, ALogP 7.15, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): COc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)cc(OC)c1OC
InChIKey: BOQMKMYAQCBHSN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.56, ALogP 2.6, HBA 9, HBD 1, PSA 116.29, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1OC
InChIKey: YRHMQKSNPQNHRN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.3, ALogP 2.25, HBA 6, HBD 3, PSA 96.22, QED 0.73
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(Cl)c1
InChIKey: ZJUYWKXBSSDDNX-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.24, ALogP 2.97, HBA 3, HBD 2, PSA 81.99, QED 0.76
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccnc2ccccc12
InChIKey: NLHKKZCVDKKDII-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.85, ALogP 2.87, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c2cc(C)ccc2c1
InChIKey: BFTVAARJISBTAJ-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.91, ALogP 4.09, HBA 3, HBD 2, PSA 81.99, QED 0.59
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccccc4)CC3)n2c(C)n1
InChIKey: DNBHELXBRXDBSY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 335.45, ALogP 2.98, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIKey: KSFDVNIKNYXUIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1-mediated epithelial sodium channel activity in human M-1 cells assessed as short circuit current by whole cell electrophysiological transepithelial experiment
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 314.34, ALogP 4.6, HBA 2, HBD 2, PSA 65.98, QED 0.58
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccccn4)CC3)c[nH]c2c1=O
InChIKey: ILONWIHGXYVYRK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 393.5, ALogP 1.58, HBA 7, HBD 1, PSA 73.29, QED 0.73
Compound (SMILES): Cn1cc(C2=C(c3nn(CCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: RGWHOJFTCGCLER-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKK2 (unknown origin) expressed in baculovirus expression system
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 437.46, ALogP 2.39, HBA 8, HBD 1, PSA 99.63, QED 0.43
Compound (SMILES): COc1ccc(N(C)Cc2[nH]c3ccc(OC)cc3c2CCNC(C)=O)cc1
InChIKey: HQQOJNCZDSKKMT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.48, ALogP 3.5, HBA 4, HBD 2, PSA 66.59, QED 0.63
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(-c2ccnc(F)c2)c1
InChIKey: XEVHKKSDQCKXQE-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 321.78, ALogP 3.41, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
InChIKey: XRZYELWZLNAXGE-KPKJPENVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.47, ALogP 4.18, HBA 3, HBD 2, PSA 70.04, QED 0.49
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc21
InChIKey: DAIWBMZPSVQRCH-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 335.4, ALogP 3.56, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2
InChIKey: MVFYNYBOUMHDPN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 257.72, ALogP 4.16, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ncc(F)cn1)Cc1cc(F)c(F)cc1F
InChIKey: FYJPPDTZOPGILJ-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 411.4, ALogP 2.4, HBA 5, HBD 2, PSA 84.14, QED 0.54
Compound (SMILES): COc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2ccc(C)cc2)cc1
InChIKey: XEWGZYRVVVNRJY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.52, ALogP 4.64, HBA 8, HBD 2, PSA 97.47, QED 0.24
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1COCC1CC1)Cc1cc(F)c(F)cc1F
InChIKey: CTPYPSLBYQWSTO-CABCVRRESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.42, ALogP 2.78, HBA 3, HBD 1, PSA 55.56, QED 0.72
Compound (SMILES): COc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: VTKBJDBJPVREER-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 347.34, ALogP 3.13, HBA 4, HBD 1, PSA 53.07, QED 0.72
Compound (SMILES): N[C@H]1Cn2c(nc3ccc(C(F)(F)F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: BTVHXYSGRFXYBT-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 385.31, ALogP 4.14, HBA 3, HBD 1, PSA 43.84, QED 0.51
Compound (SMILES): N[C@H]1Cn2c(nc3cc(C(=O)O)ccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: YLBVENHNDFDQFZ-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.32, ALogP 2.82, HBA 4, HBD 2, PSA 81.14, QED 0.69
Compound (SMILES): CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O
InChIKey: XEOSTBFUCNZKGS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from thromboxane receptor in human platelet membrane
Measurement: IC50 = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 501.51, ALogP 4.1, HBA 6, HBD 2, PSA 98.66, QED 0.48
Compound (SMILES): CN([C@@H]1CCc2c(c3cccnc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: DBIFFPLSGSBZGY-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from thromboxane receptor in human platelet membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: YZKDZSSMZPGBAY-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 322.45, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: LLXDSNCKQBRHMZ-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 300.45, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N(CC1CCC1)[C@H]1CCNC1
InChIKey: WQAXZHUMPQMMEW-SFHVURJKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 4.08, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PJYYBCXMCWDUAZ-JJJZTNILSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): CC(C)N(C(=O)c1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: UYHGUPUXXZHREH-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.32, ALogP 2.92, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC1CC1)[C@H]1CCNC1
InChIKey: OUQIHZQQYQPARR-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 17600 nM (pChEMBL 4.754000186920166)
Descriptors: MW 286.42, ALogP 3.02, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)c1ccccc1C(=O)N(C1CCCC1)[C@H]1CCNC1
InChIKey: HGAHRPAUWSBEBM-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.45, ALogP 3.56, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC1CCCC1)[C@H]1CCNC1
InChIKey: FGTRDYXFZBKEJR-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 314.47, ALogP 3.8, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1nc2ccccc2[nH]1
InChIKey: WYLIUTMBTUOERM-YGPDHOBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 583.65, ALogP 2.55, HBA 7, HBD 5, PSA 178.71, QED 0.19
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nncs2)c1)C(=O)NCC#N
InChIKey: ACGFKLACOBPYKQ-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.56, ALogP 2.22, HBA 8, HBD 2, PSA 125.59, QED 0.53
Compound (SMILES): COCc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)o1
InChIKey: GXDULIFEODNFQZ-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.54, ALogP 1.89, HBA 9, HBD 2, PSA 147.96, QED 0.44
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CO)o2)c1)C(=O)NCC#N
InChIKey: ZZDKLZGEJYCCFB-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.51, ALogP 1.24, HBA 9, HBD 3, PSA 158.96, QED 0.42
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CCN)o2)c1)C(=O)NCC#N
InChIKey: NOMZQLLANMQZNR-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.56, ALogP 1.25, HBA 9, HBD 3, PSA 164.75, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C/C=C/C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ONFRURLSNRTCHZ-BIZYMCCQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Agonist activity at rat cloned kappa opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by scintillation counting
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1301.53
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: GQLPRIVQAONOIR-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 372.53, ALogP 3.68, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): COCCNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: ZLGFDPBROZZHML-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 7344.83 nM (pChEMBL 5.130000114440918)
Descriptors: MW 402.56, ALogP 3.31, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ncccn3)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: HKMFVKRDAUAEAG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 580.75, ALogP 7.66, HBA 7, HBD 1, PSA 90.13, QED 0.17
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: IZNDREQWHAUAMX-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.57, ALogP 3.4, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): CCNC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: FXFKPMGUMYHNAD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 11989 nM (pChEMBL 4.920000076293945)
Descriptors: MW 348.45, ALogP 3.38, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CNC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: DJFRCGBULWFDHB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 2.99, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1CCOCC1
InChIKey: KKHZZAJHZSMPMV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 390.48, ALogP 3.11, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1Cc2ccccc2C1
InChIKey: VWPKIYFLRDRFNX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.53, ALogP 4.79, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CCN1CCc2cc(C3=CC4(CCNCC4)Oc4ccccc43)ccc2C1=O
InChIKey: SXIIMAFNJUWZKS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.48, ALogP 3.65, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3ccccc32)cc1
InChIKey: IRJSIGMOOQZCQT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 390.53, ALogP 4.51, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1cc(C2=CC3(CCNCC3)Oc3ccccc32)cs1
InChIKey: ZIDVNUPMZWXECL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 3463 nM (pChEMBL 5.460000038146973)
Descriptors: MW 382.53, ALogP 4.18, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(Cc1ccc(OC)c(OCCCOC)c1)C(C)C
InChIKey: SZRCOQGNTQABOL-PUHATCMVSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition of rat renin
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.68, ALogP 2.95, HBA 7, HBD 3, PSA 106.28, QED 0.28
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C(C)C)c2)cc1)C(=O)O
InChIKey: CUSRKEXXWGILRX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 416.58, ALogP 6.39, HBA 4, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc3ncccc3c2)cc1)C(=O)O
InChIKey: NBVFRRBGSXLXMI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.55, ALogP 5.82, HBA 5, HBD 1, PSA 68.65, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cncc(C(N)=O)c1
InChIKey: SAAYRHKJHDIDPH-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of kinase tracer 178 binding to recombinant human GST-tagged DDR1 expressed in baculovirus expression system incubated for 60 mins by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 414.39, ALogP 4.5, HBA 4, HBD 3, PSA 97.11, QED 0.57
Compound (SMILES): CN(CC1CCOCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: CVUXESFCUHCXHB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 436.58, ALogP 4.55, HBA 5, HBD 0, PSA 33.53, QED 0.57
Compound (SMILES): COc1ccc(Cn2c(N3CCC(NCC4CCOCC4)CC3)nc3ccccc32)cc1
InChIKey: NMEALLMQARPNTN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.58, ALogP 4.08, HBA 6, HBD 1, PSA 51.55, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccccc3)n2)cc1
InChIKey: LJNRMZTVMWCJOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of lipopolysaccharide-induced TxB2 production after 30 min by enzyme immunoassay
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 407.42, ALogP 4.18, HBA 5, HBD 1, PSA 71.95, QED 0.69
Compound (SMILES): O=C1CCCCN1C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: LUSFVKKEBIMJTI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.51, ALogP 4.21, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): CCCCNc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: DMAQGXIFTLZFRD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of lipopolysaccharide-induced TxB2 production after 30 min by enzyme immunoassay
Measurement: IC50 > 96150 nM (pChEMBL 4.017000198364258)
Descriptors: MW 373.4, ALogP 3.78, HBA 5, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): O=C(NC1CCCCCC1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: LVWCYWKEBPDQNM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse microsomal 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.96, ALogP 4.27, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc31)N(C)S(=O)(=O)CC2
InChIKey: NWYPYVAFLQQNQH-WIOPSUGQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 510.66, ALogP 2.44, HBA 6, HBD 3, PSA 103.67, QED 0.41
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2c(O)cccc2NC3=O)ccc1O
InChIKey: KDJGCVHPUMHUOL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.36, ALogP 4.08, HBA 5, HBD 4, PSA 90.82, QED 0.52
Compound (SMILES): NCc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccc(C(F)(F)F)cc5F)c4)c3c2)cc1
InChIKey: RDNOLDWOMGZBPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 519.5, ALogP 7.16, HBA 3, HBD 4, PSA 95.83, QED 0.19
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(Oc4ccccc4)cc3)[C@H]2C1
InChIKey: VKJOBCVTFRQGBA-BEFAXECRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 294.4, ALogP 3.62, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@@H](C(=O)O)C(C)C)c1
InChIKey: GDSCCLCHSVBGDJ-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PBP by HTRF assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 559.97, ALogP 7.27, HBA 5, HBD 1, PSA 77.76, QED 0.22
Compound (SMILES): COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1
InChIKey: QYYJWWZJGZQJQV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.46, ALogP 2.01, HBA 9, HBD 2, PSA 126.55, QED 0.67
Compound (SMILES): COc1ccccc1Sc1nc(Nc2cc(C)[nH]n2)c2ccccc2n1
InChIKey: CWQTZVUENDFTLF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 363.45, ALogP 4.56, HBA 6, HBD 2, PSA 75.72, QED 0.51
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1F
InChIKey: PPWLYNRCVNCXAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 246.24, ALogP 2.48, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccn1
InChIKey: QJUCVRVRFWBVTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 266.22, ALogP 3.35, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NS(C)(=O)=O)cc3)nc3ccccc23)n[nH]1
InChIKey: XUAORJVHYWCADO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 426.53, ALogP 3.93, HBA 7, HBD 3, PSA 112.66, QED 0.4