lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C\c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O
InChIKey: OVQQPOHQLNLSCP-SHRFIZIPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 transfected in mouse NIH/3T3 MDR1-G185 cells assessed as reduction in daunomycin accumulation after 30 mins by flow cytometry
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 620.7, ALogP 4.43, HBA 10, HBD 1, PSA 134.66, QED 0.27
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3ON1C(=O)CCC1=O
InChIKey: CEBQOGCIDLLPPG-LPWRDBNFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 transfected in mouse NIH/3T3 MDR1-G185 cells assessed as reduction in daunomycin accumulation after 30 mins by flow cytometry
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 633.69, ALogP 4.43, HBA 10, HBD 0, PSA 134.74, QED 0.24
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCC(F)(F)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JVTWQEXFPZBCJA-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.59, ALogP 5.25, HBA 8, HBD 3, PSA 154.61, QED 0.09
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O)c1
InChIKey: GEYPUJKTNAJBTR-SYVJQLTCSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 575.64, ALogP 4.37, HBA 9, HBD 4, PSA 174.84, QED 0.08
Compound (SMILES): CCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O)c1
InChIKey: ITLYIRMTAPOHDS-KPLVRAHFSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.53, ALogP 2.81, HBA 9, HBD 4, PSA 174.84, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O)c1
InChIKey: ZKEGUZOMPQPJEE-SYVJQLTCSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 574.65, ALogP 3.94, HBA 8, HBD 5, PSA 177.64, QED 0.09
Compound (SMILES): O=C(O)[C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIKey: NXJTUXDOUWMCMQ-SSDOTTSWSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 249.7, ALogP 3.01, HBA 1, HBD 2, PSA 53.09, QED 0.82
Compound (SMILES): O=C(O)[C@@H]1CCc2c([nH]c3ccc(I)cc23)C1
InChIKey: CSLKMGLKFZTIBK-SSDOTTSWSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 341.15, ALogP 2.96, HBA 1, HBD 2, PSA 53.09, QED 0.78
Compound (SMILES): O=C(O)[C@@H]1CCc2c([nH]c3ccc(Br)cc23)C1
InChIKey: LBASDHKITGUWOO-SSDOTTSWSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 294.15, ALogP 3.12, HBA 1, HBD 2, PSA 53.09, QED 0.85
Compound (SMILES): O=C(O)CNC(=O)Cn1c2c(c3cc(Cl)ccc31)CC[C@@H](C(=O)O)C2
InChIKey: GDLHNURWPJVHBH-SECBINFHSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Binding affinity to Escherichia coli DNA sliding clamp protein at 298K by isothermal titration calorimetry
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 364.79, ALogP 1.69, HBA 4, HBD 3, PSA 108.63, QED 0.75
Compound (SMILES): O=C(O)CNC(=O)Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2
InChIKey: IJOMTOSTTHHIJE-SECBINFHSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Binding affinity to Escherichia coli DNA sliding clamp protein at 298K by isothermal titration calorimetry
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.24, ALogP 1.79, HBA 4, HBD 3, PSA 108.63, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNC(=O)Cn2c3c(c4cc(Br)ccc42)CC[C@@H](C(=O)O)C3)CC1
InChIKey: CKQXDENSBJJQHO-QGZVFWFLSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 548.48, ALogP 4.36, HBA 5, HBD 2, PSA 100.87, QED 0.58
Compound (SMILES): NC(=O)CNC(=O)Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2
InChIKey: UUIXCDAYPAAGMW-SECBINFHSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 408.25, ALogP 1.19, HBA 4, HBD 3, PSA 114.42, QED 0.69
Compound (SMILES): NC(=O)c1ccc(CNC(=O)Cn2c3c(c4cc(Br)ccc42)CC[C@@H](C(=O)O)C3)cc1
InChIKey: ZRHCHDUALHTTBP-OAHLLOKOSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 484.35, ALogP 3.01, HBA 4, HBD 3, PSA 114.42, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)C(=O)O
InChIKey: HUXKRVHQFYWFPO-DNVCBOLYSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 580.48, ALogP 3.86, HBA 6, HBD 4, PSA 146.96, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)C(=O)O
InChIKey: XUXZKDWGLJYXFH-WBMJQRKESA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 465.34, ALogP 3.21, HBA 4, HBD 3, PSA 108.63, QED 0.58
Compound (SMILES): O=C(Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: VVKCJZLVMZAHBK-DNVCBOLYSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Binding affinity to Escherichia coli DNA sliding clamp protein at 298K by isothermal titration calorimetry
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 499.36, ALogP 3.41, HBA 4, HBD 3, PSA 108.63, QED 0.46
Compound (SMILES): O=C(Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VVKCJZLVMZAHBK-BEFAXECRSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Binding affinity to Escherichia coli DNA sliding clamp protein at 298K by isothermal titration calorimetry
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 499.36, ALogP 3.41, HBA 4, HBD 3, PSA 108.63, QED 0.46
Compound (SMILES): CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O
InChIKey: HXFDEOSGMWWMSA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 426.51, ALogP 3.82, HBA 5, HBD 2, PSA 101.57, QED 0.32
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NOCc1ccccc1
InChIKey: KQODFZXYJOSWAW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 4.21, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): NCCC[C@@H]1N=C(c2ccc(-c3ccccc3)cc2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: JYOIDCLSHGWNTR-VWLOTQADSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 1.9 nM)
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 522.61, ALogP 4.62, HBA 5, HBD 4, PSA 132.01, QED 0.25
Compound (SMILES): NCCC[C@@H]1N=C(c2cccc3ccccc23)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: TYWPNMIICXYZNU-QHCPKHFHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 1.9 nM)
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 496.57, ALogP 4.11, HBA 5, HBD 4, PSA 132.01, QED 0.29
Compound (SMILES): NCCC[C@@H]1N=C(c2ccc3ccccc3c2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: IIDDMSBKPMOGIT-QHCPKHFHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 1.9 nM)
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 496.57, ALogP 4.11, HBA 5, HBD 4, PSA 132.01, QED 0.29
Compound (SMILES): NCCCC[C@@H]1N=C(c2ccc(-c3ccccc3)cc2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: JDRQJOWREKBTGS-SANMLTNESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 EC50 for induction of aortic ring contraction at 15 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 1.9 nM)
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 536.63, ALogP 5.01, HBA 5, HBD 4, PSA 132.01, QED 0.21
Compound (SMILES): NCCCC[C@@H]1N=C(c2cccc3ccccc23)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: GGSFNDIYTHKJAY-DEOSSOPVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 EC50 for induction of aortic ring contraction at 8 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 1.9 nM)
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 510.59, ALogP 4.5, HBA 5, HBD 4, PSA 132.01, QED 0.25
Compound (SMILES): NCCCC[C@@H]1N=C(c2ccc3ccccc3c2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: LOTRUMFHUNAAMG-DEOSSOPVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 1.9 nM)
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.59, ALogP 4.5, HBA 5, HBD 4, PSA 132.01, QED 0.25
Compound (SMILES): NCCC[C@@H]1N[C@H](c2ccc(-c3ccccc3)cc2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: IWZSKBNLFSKRNE-LBNVMWSVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 EC50 for induction of aortic ring contraction at 11 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 1.9 nM)
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 524.62, ALogP 4.46, HBA 5, HBD 5, PSA 131.68, QED 0.22
Compound (SMILES): NCCC[C@@H]1N[C@@H](c2cccc3ccccc23)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: HDBUPMKLYFPHHI-OZXSUGGESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as urotensin-2 related peptide EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 13 nM)
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 498.58, ALogP 3.95, HBA 5, HBD 5, PSA 131.68, QED 0.25
Compound (SMILES): NCCC[C@@H]1N[C@H](c2cccc3ccccc23)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: HDBUPMKLYFPHHI-JYFHCDHNSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as urotensin-2 related peptide EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 13 nM)
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 498.58, ALogP 3.95, HBA 5, HBD 5, PSA 131.68, QED 0.25
Compound (SMILES): NCCCC[C@@H]1N[C@@H](c2ccc(-c3ccccc3)cc2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: DUNUPTQBHCOSBR-WNJJXGMVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 EC50 for induction of aortic ring contraction at 14 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 1.9 nM)
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 538.65, ALogP 4.85, HBA 5, HBD 5, PSA 131.68, QED 0.18
Compound (SMILES): NCCCC[C@@H]1N[C@H](c2ccc(-c3ccccc3)cc2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: DUNUPTQBHCOSBR-LITSAYRRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 EC50 for induction of aortic ring contraction at 4 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 1.9 nM)
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 538.65, ALogP 4.85, HBA 5, HBD 5, PSA 131.68, QED 0.18
Compound (SMILES): NCCCC[C@@H]1N[C@@H](c2ccc3ccccc3c2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: IUMNOQFHHMHHNA-IGKIAQTJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 1.9 nM)
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 512.61, ALogP 4.34, HBA 5, HBD 5, PSA 131.68, QED 0.21
Compound (SMILES): NCCCC[C@@H]1N[C@H](c2ccc3ccccc3c2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: IUMNOQFHHMHHNA-RPLLCQBOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 1.9 nM)
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 512.61, ALogP 4.34, HBA 5, HBD 5, PSA 131.68, QED 0.21
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)C1CCCCC1
InChIKey: AFPITHMSIWIQKS-DZFGPLHGSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.64, ALogP 3.29, HBA 4, HBD 5, PSA 133.55, QED 0.29
Compound (SMILES): CC(C)[C@@H](C)NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PGKTWPKLTNYPMW-BPQIPLTHSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 412.58, ALogP 2.37, HBA 4, HBD 5, PSA 133.55, QED 0.31
Compound (SMILES): CC(C)(C)CNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XWDGSLJVTQYSEC-DLBZAZTESA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.58, ALogP 2.37, HBA 4, HBD 5, PSA 133.55, QED 0.33
Compound (SMILES): CC(C)CNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: RUWUSBDCRNJOMS-DLBZAZTESA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 398.55, ALogP 1.98, HBA 4, HBD 5, PSA 133.55, QED 0.32
Compound (SMILES): CCC(C)C(C)NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: QESTYHACMRZORU-YVZJPGBNSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 426.6, ALogP 2.76, HBA 4, HBD 5, PSA 133.55, QED 0.29
Compound (SMILES): NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NC1CCCCC1)C(=O)O
InChIKey: CMEXWCUZEGJTGX-RBUKOAKNSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 424.59, ALogP 2.66, HBA 4, HBD 5, PSA 133.55, QED 0.33
Compound (SMILES): NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCCC1)C(=O)O
InChIKey: GJAAVXDJHXJNFO-DLBZAZTESA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 396.53, ALogP 1.83, HBA 4, HBD 4, PSA 124.76, QED 0.42
Compound (SMILES): CC(C)CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PNONBGCPQRQQBB-ZWKOTPCHSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 412.58, ALogP 2.37, HBA 4, HBD 5, PSA 133.55, QED 0.3
Compound (SMILES): CC(C)CCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CHTDAZARBWINCK-YADHBBJMSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 521.66, ALogP 2.5, HBA 6, HBD 6, PSA 171.88, QED 0.16
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: VNOIUJQJSYNRHB-NCUXDPMLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor11a (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 808.98, ALogP 1.07, HBA 9, HBD 9, PSA 261.39, QED 0.13
Compound (SMILES): NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: VKZAQVIYSIRHRU-LJHZMQABSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.66, ALogP 3.29, HBA 4, HBD 5, PSA 133.55, QED 0.29
Compound (SMILES): NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NC1C2CC3CC(C2)CC1C3)C(=O)O
InChIKey: UHQNMIWTWXKYFL-DUZZCOBJSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 476.66, ALogP 3.15, HBA 4, HBD 5, PSA 133.55, QED 0.29
Compound (SMILES): NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: MAADCGOFVALXMT-RRPNLBNLSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 522.69, ALogP 4.16, HBA 4, HBD 5, PSA 133.55, QED 0.24
Compound (SMILES): COc1ccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=O)N[C@@H](CCCCN)C(=O)O)cc1
InChIKey: VEDZNKIGSSHCLR-LEWJYISDSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.59, ALogP 2.53, HBA 5, HBD 5, PSA 142.78, QED 0.29
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cn(CCCC)nn3)c(OC)c2)CO1
InChIKey: XPMUUENUQYZASR-HHHXNRCGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 551.73, ALogP 4.63, HBA 8, HBD 1, PSA 90.74, QED 0.21
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cn(CCCC)nn3)c(OC)c2)CO1
InChIKey: XPMUUENUQYZASR-MHZLTWQESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 551.73, ALogP 4.63, HBA 8, HBD 1, PSA 90.74, QED 0.21
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)CCc3ccc(O)c4[nH]c(=O)ccc34)cc2OC)nn1
InChIKey: BOUDGQUEAMMTAE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 632.81, ALogP 5.11, HBA 9, HBD 3, PSA 134.6, QED 0.11
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)[C@@H]3CCc4c(O)cccc4C3)cc2OC)nn1
InChIKey: OVKBSFKFSBQCLW-GDLZYMKVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 591.8, ALogP 5.58, HBA 8, HBD 2, PSA 101.74, QED 0.19
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)[C@H]3CCc4c(O)cccc4C3)cc2OC)nn1
InChIKey: OVKBSFKFSBQCLW-LJAQVGFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 591.8, ALogP 5.58, HBA 8, HBD 2, PSA 101.74, QED 0.19
Compound (SMILES): c1ccc(-c2nc(NC3CC3)c3ccccc3n2)cc1
InChIKey: GSHOPCASVMKHBT-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 261.33, ALogP 3.87, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): O=CO.c1ccc(-c2nc(NCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: ILXBEVGBVBTQIA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 332.45, ALogP 4.19, HBA 4, HBD 1, PSA 41.05, QED 0.76
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1ccc2ccccc2c1Br.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NJCXFQRHMJFGTL-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  1240 nM (pChEMBL 5.9070000648498535)
Descriptors: MW 522.45, ALogP 3.15, HBA 5, HBD 2, PSA 77.57, QED 0.52
Compound (SMILES): CN(C)CCNc1nc(-c2ccccc2)nc2ccccc12.O=CO
InChIKey: AWPMSAFIXQWIEW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 292.39, ALogP 3.27, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): O=CO.c1ccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: MOQKWUJBZQPGBS-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 334.42, ALogP 3.04, HBA 5, HBD 1, PSA 50.28, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1
InChIKey: OELJWSCTEOSSHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 428.44, ALogP 4.92, HBA 5, HBD 1, PSA 69.56, QED 0.52
Compound (SMILES): COc1ccccc1-c1cc(NCCCN2CCCCC2)c2ccccc2n1.O=CO
InChIKey: YSNDVQHXOURTKB-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.52, ALogP 5.2, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): c1ccc(-c2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: YUMGURVFGSPTRR-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 275.36, ALogP 3.9, HBA 3, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): CCOc1ccc(-n2c(C)cc(C(=O)CSc3ccc(OC)cc3)c2C)cc1
InChIKey: DOPDYPCGDJQNQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 395.52, ALogP 5.48, HBA 5, HBD 0, PSA 40.46, QED 0.37
Compound (SMILES): Cc1ccc(CSCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1
InChIKey: QMGMYJBSZVYNPE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  3160 nM (pChEMBL 5.5)
Descriptors: MW 415.51, ALogP 6.12, HBA 4, HBD 0, PSA 31.23, QED 0.42
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)cc(NCCCN3CCCCC3)c2c1.O=CO
InChIKey: PAKVHSJDFCLESX-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 359.52, ALogP 5.5, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): CCCCNc1nc(-c2ccccc2)nc2ccccc12
InChIKey: SQMFKQNTGZHAOA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 277.37, ALogP 4.51, HBA 3, HBD 1, PSA 37.81, QED 0.7
Compound (SMILES): CCOc1ccc(-n2c(C)cc(C(=O)CSCc3ccc(OC)cc3)c2C)cc1
InChIKey: WXUGPHBBQXCXOP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  3160 nM (pChEMBL 5.5)
Descriptors: MW 409.55, ALogP 5.62, HBA 5, HBD 0, PSA 40.46, QED 0.43
Compound (SMILES): c1ccc2c(NCCCN3CCCCC3)cc(-c3ccncc3)nc2c1
InChIKey: YMOKBFTWLUEZTN-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 346.48, ALogP 4.58, HBA 4, HBD 1, PSA 41.05, QED 0.66
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)COc3ccc(OC(C)=O)cc3)c2C)cc1
InChIKey: GGXSBLZHGCKJOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 421.45, ALogP 4.07, HBA 7, HBD 0, PSA 83.83, QED 0.32
Compound (SMILES): CCOc1ccc(-n2c(C)cc(C(=O)CSCc3cccc(C)c3)c2C)cc1
InChIKey: VLYGRDKCVGSADG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  3160 nM (pChEMBL 5.5)
Descriptors: MW 393.55, ALogP 5.92, HBA 4, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): COc1cc2nc(-c3ccccc3)cc(NCCCN3CCCCC3)c2cc1OC.O=CO
InChIKey: WQPQBKWURGJCMO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 405.54, ALogP 5.21, HBA 5, HBD 1, PSA 46.62, QED 0.52
Compound (SMILES): CN(C)CCNc1cc(-c2ccccc2)nc2ccccc12.O=CO
InChIKey: ZGEHXBNHQJCHJD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 291.4, ALogP 3.88, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): Clc1ccccc1-c1cc(NCCCN2CCCCC2)c2ccccc2n1.O=CO
InChIKey: WOGBTRJNNDFLFC-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 379.94, ALogP 5.84, HBA 3, HBD 1, PSA 28.16, QED 0.54
Compound (SMILES): COc1cccc(C(=O)N2CNC(=O)C23CCN(CCNC(=O)c2ccc4ccccc4c2)CC3)c1.O=C(O)C(F)(F)F
InChIKey: OCBSFTXTUZNGOI-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  2050 nM (pChEMBL 5.688000202178955)
Descriptors: MW 486.57, ALogP 2.64, HBA 5, HBD 2, PSA 90.98, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1
InChIKey: MWPCXJCTPBTOTL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  3440 nM (pChEMBL 5.4629998207092285)
Descriptors: MW 386.52, ALogP 4.22, HBA 5, HBD 1, PSA 60.33, QED 0.57
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccccc1Br)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KYQUAUHZOFOSHW-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 521.46, ALogP 3.76, HBA 4, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl.Cl
InChIKey: VYFLPFGUVGMBEP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.34, ALogP 1.12, HBA 5, HBD 1, PSA 42.96, QED 0.86
Compound (SMILES): O=CO.c1ccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: DCYWCVLHFOUQDU-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.45, ALogP 3.43, HBA 5, HBD 1, PSA 50.28, QED 0.69
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1[nH]ccc2nc(N[C@@H]3CCCNC3)nc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c12
InChIKey: ODABHEQSPZZZQQ-GGMCWBHBSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  146 nM (pChEMBL 6.835999965667725)
Descriptors: MW 485.57, ALogP 1.25, HBA 9, HBD 4, PSA 141.34, QED 0.41
Compound (SMILES): c1ccc(-c2nc(N3CCCCC3)c3ccccc3n2)cc1
InChIKey: XYKFBMSBIHMNAV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 289.38, ALogP 4.29, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1
InChIKey: WXLGXQNITHVMNC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  3160 nM (pChEMBL 5.5)
Descriptors: MW 457.58, ALogP 3.67, HBA 6, HBD 2, PSA 111.26, QED 0.42
Compound (SMILES): O=CO.c1ccc(-c2cc(NCCN3CCCC3)c3ccccc3n2)cc1
InChIKey: UHUZUMNDJYRCAN-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 317.44, ALogP 4.41, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nc(N[C@@H]3CCNC3)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SMVVUMQRSGWLFR-NVJADKKVSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 401.45, ALogP 0.48, HBA 8, HBD 5, PSA 154.89, QED 0.41
Compound (SMILES): COc1ccc(CSCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1
InChIKey: DPIIDSDHXSZGPU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 431.5, ALogP 5.82, HBA 5, HBD 0, PSA 40.46, QED 0.4
Compound (SMILES): O=CO.c1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: KYGPCFHUUDRITA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 345.49, ALogP 5.19, HBA 3, HBD 1, PSA 28.16, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1.O=CO
InChIKey: XDWUEXHRLYMYCO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.52, ALogP 5.2, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1.O=CO
InChIKey: LCRNYKKIKHTARF-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 359.52, ALogP 5.5, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KEUUQLKGJBSJRS-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  1240 nM (pChEMBL 5.9070000648498535)
Descriptors: MW 462.38, ALogP 2.54, HBA 5, HBD 2, PSA 77.57, QED 0.69
Compound (SMILES): Fc1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1.O=CO
InChIKey: GBOJFODZQVSANZ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 363.48, ALogP 5.33, HBA 3, HBD 1, PSA 28.16, QED 0.6
Compound (SMILES): COc1ccc(SCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1
InChIKey: LKAQDCQASCWLEL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  3160 nM (pChEMBL 5.5)
Descriptors: MW 417.48, ALogP 5.68, HBA 5, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3cccc(F)c3)c2C)cc1
InChIKey: JOIHRJCYZWQSEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 396.49, ALogP 5.17, HBA 4, HBD 1, PSA 51.1, QED 0.46
Compound (SMILES): COc1ccc(CN2CCO[C@@H](CCc3ccccc3)C2)cc1
InChIKey: DFDOLOVKMMATDA-FQEVSTJZSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: PubChem BioAssay. Counterscreening of D4 Antagonists against Dopamine 5 DRD5 (Human), Confirmatory Assay.   (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.43, ALogP 3.53, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Cc1cccc(Nc2nc(NCCCCN)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XGOMZWRFRPWLGM-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 338.42, ALogP 2.52, HBA 6, HBD 4, PSA 108.72, QED 0.49
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1cc2ccccc2o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UGPYCJSKAKFLOA-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. Discovery of PLD2 inhibitors using the Purified Enzyme Concentration Response Assay.   (Class of assay: confirmatory) 
Measurement: IC50  12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 433.51, ALogP 1.98, HBA 6, HBD 2, PSA 90.71, QED 0.62
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccccn1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YRXOYPOUCFTWEK-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 443.55, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): COC(=O)CC1OCC=C2CN3CCC45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6NC4C1C2CC35
InChIKey: SQRIXNSYQKKNBG-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  8030 nM (pChEMBL 5.09499979019165)
Descriptors: MW 441.44, ALogP 0.12, HBA 9, HBD 1, PSA 128.08, QED 0.16
Compound (SMILES): COc1cccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)c1.O=CO
InChIKey: ASUGFZOKISVLIO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 375.52, ALogP 5.2, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): CN(C)c1ccncc1
InChIKey: VHYFNPMBLIVWCW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H] N-Methylscopolamine from human recombinant M5 receptor expressed in CHO-K1 cell membranes incubated for 2 hrs
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 122.17, ALogP 1.15, HBA 2, HBD 0, PSA 16.13, QED 0.56
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccccc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KBNYLRLCCBUICU-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  890 nM (pChEMBL 6.051000118255615)
Descriptors: MW 442.56, ALogP 2.99, HBA 4, HBD 2, PSA 64.68, QED 0.62
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2C(=O)c1cccc(F)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: XYLLRLIJACFXKM-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  2750 nM (pChEMBL 5.560999870300293)
Descriptors: MW 474.54, ALogP 2.77, HBA 4, HBD 2, PSA 81.75, QED 0.6