lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(-n2nnc3nc(Nc4ccn(CCCC5CCNCC5)n4)ncc32)cc1
InChIKey: NDPRRSMLHQJIAR-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2-mediated elF2alpha phosphorylation in human U2OS cells after 2 hrs by immunocytochemistry
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 447.55, ALogP 3.33, HBA 10, HBD 2, PSA 107.6, QED 0.4
Compound (SMILES): CCn1ccc(Nc2ncc3c(nnn3-c3ccc(C(C)(C)OCCO)cc3)n2)n1
InChIKey: XNAMZBCMLZQBIC-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-elF2a as substrate preincubated with substrate for 20 mins measured after 90 mins by Lanthascreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 408.47, ALogP 2.41, HBA 10, HBD 2, PSA 115.8, QED 0.46
Compound (SMILES): Clc1cccc(COc2ccc(Br)cc2OC2CNC2)c1
InChIKey: PESCSIDMHOYAPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to rat 5HT7 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.66, ALogP 4.03, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): Cc1nc(COc2ccc(Cl)cc2OC2CNC2)cs1
InChIKey: TXDVKDSWNUNCCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to rat 5HT7 receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 310.81, ALogP 3.03, HBA 5, HBD 1, PSA 43.38, QED 0.92
Compound (SMILES): FC(F)(COc1ccc(Cl)cc1OC1CNC1)c1ccccc1
InChIKey: GJKAUYNNNVUARP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to rat 5HT7 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 339.77, ALogP 3.86, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): C[C@@H](Oc1ccc(C(F)(F)F)cc1OC1CNC1)c1cccc(C(F)(F)F)c1
InChIKey: PQHWHHSAKLPIFS-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to rat 5HT7 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 405.34, ALogP 5.21, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): CC(C)c1noc(COc2ccc(Cl)cc2OC2CNC2)n1
InChIKey: UDEKHKDBDDWZMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to rat 5HT7 receptor
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 323.78, ALogP 2.78, HBA 6, HBD 1, PSA 69.41, QED 0.88
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(Br)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIKey: NFRBICAIEMTSJZ-QUGAMOGWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 20 to 180 mins
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 655.95, ALogP 7.6, HBA 5, HBD 2, PSA 100.63, QED 0.28
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](N1CCC(c3cccc(Cl)c3F)=CC1=O)c1ccnc-2c1
InChIKey: DEZNHCICTWBFEH-MYUZEXMDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 20 to 180 mins
Measurement: Ki = 43.82 nM (pChEMBL 7.360000133514404)
Descriptors: MW 577.06, ALogP 6.83, HBA 5, HBD 2, PSA 100.63, QED 0.36
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](n1ccc(-c3c(F)ccc(Cl)c3F)cc1=O)c1cc-2ccn1
InChIKey: CXCGNTAXXPYSAK-QUGAMOGWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 20 to 180 mins
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 593.03, ALogP 7.04, HBA 6, HBD 2, PSA 102.32, QED 0.25
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](n1ccc(-c3c(F)ccc(Cl)c3F)cc1=O)c1cc-2ccn1
InChIKey: GJQARFAKHMCMDU-VWLOTQADSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 20 to 180 mins
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 579, ALogP 6.79, HBA 6, HBD 2, PSA 102.32, QED 0.26
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2[nH]ncc2c1
InChIKey: GKXSBMUEAFOQDO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.49, ALogP 2.67, HBA 4, HBD 2, PSA 95.16, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2[nH]ncc2n1
InChIKey: IIABNABCCIQLDJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 392.44, ALogP 2.72, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2cn[nH]c2cn1
InChIKey: CKBJJCBJCLGSFE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 392.44, ALogP 2.72, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cnc2[nH]ncc2c1
InChIKey: VMSFYJMVYXMVAJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.48, ALogP 2.06, HBA 5, HBD 2, PSA 108.05, QED 0.68
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cnc2[nH]ncc2c1
InChIKey: GSOKXULJBKNHLF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 392.44, ALogP 2.72, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): Cn1ncc2cc(C(=O)NCc3ccc(S(=O)(=O)c4ccccc4)cc3)cnc21
InChIKey: AKYVWUZQBHIZJQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 406.47, ALogP 2.73, HBA 6, HBD 1, PSA 93.95, QED 0.55
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cnc2[nH]ccc2c1
InChIKey: JCIDQHFADJBIGD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.45, ALogP 3.33, HBA 4, HBD 2, PSA 91.92, QED 0.55
Compound (SMILES): N#CC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)CC1
InChIKey: ULAWPIQBIVFDNN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 424.49, ALogP 1.81, HBA 6, HBD 2, PSA 131.84, QED 0.64
Compound (SMILES): COC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)CC1
InChIKey: RTCITHSVWFMIGN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 429.5, ALogP 1.69, HBA 6, HBD 2, PSA 117.28, QED 0.62
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1)c1cnc2[nH]ncc2c1
InChIKey: DLAAWDHAKQNFFO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 415.48, ALogP 1.03, HBA 6, HBD 3, PSA 128.28, QED 0.57
Compound (SMILES): NC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)CC1
InChIKey: SCDFYAKQVGCVFQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 414.49, ALogP 1, HBA 6, HBD 3, PSA 134.07, QED 0.57
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1)c1cnc2[nH]ncc2c1
InChIKey: RHOGMKTXIBDMGC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.58, ALogP 2.14, HBA 6, HBD 2, PSA 111.29, QED 0.57
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCN(C3COC3)CC2)cc1)c1cnc2[nH]ncc2c1
InChIKey: QMIIKMRPKCEZIZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 456.53, ALogP 0.59, HBA 7, HBD 2, PSA 120.52, QED 0.56
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc2[nH]ncc2c1
InChIKey: OXEBVRZEANQWFA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 401.45, ALogP 0.91, HBA 6, HBD 2, PSA 117.28, QED 0.66
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CC3(CCOCC3)C2)cc1)c1cnc2[nH]ncc2c1
InChIKey: KIPXYZGQWPQZCV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.51, ALogP 1.69, HBA 6, HBD 2, PSA 117.28, QED 0.62
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: APGBEUDEHRVPNT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.42, ALogP 3, HBA 5, HBD 2, PSA 104.81, QED 0.51
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: LKBHAGGICJWHQQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.44, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: AOTRUAZTUHQHGL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 476.44, ALogP 3.62, HBA 6, HBD 2, PSA 114.04, QED 0.44
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cncc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: LRBPNXXFSCTKTA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.43, ALogP 3.13, HBA 6, HBD 2, PSA 117.7, QED 0.47
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cncc(Cl)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: YVKXTNWBOTWHSY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.87, ALogP 2.77, HBA 6, HBD 2, PSA 117.7, QED 0.51
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cnc2[nH]ncc2c1
InChIKey: MVLYMZKQTXONKO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 478.53, ALogP 1.95, HBA 8, HBD 2, PSA 130.17, QED 0.43
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)cn1
InChIKey: MXYCSZBFRAMFJN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.5, ALogP 2.18, HBA 7, HBD 2, PSA 120.94, QED 0.48
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cnc3ccccc3c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: GWUSNZQUBZSXBQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 443.49, ALogP 3.27, HBA 6, HBD 2, PSA 117.7, QED 0.43
Compound (SMILES): CCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)cn1
InChIKey: ISSHHCLFVXHNOG-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 410.46, ALogP 1.94, HBA 7, HBD 2, PSA 122.63, QED 0.5
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)cn1
InChIKey: JOEHAYZBJLFFPV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.49, ALogP 2.33, HBA 7, HBD 2, PSA 122.63, QED 0.47
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)cn1
InChIKey: LMEPCUIXJJHZLN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 424.49, ALogP 2.5, HBA 7, HBD 2, PSA 122.63, QED 0.49
Compound (SMILES): Cc1cccc(CN/C(CCCCc2ccccc2OCc2cccc(Cl)c2)=C2\C(=O)OC(CO)C2=O)c1
InChIKey: VOZLAIWKVNBXGZ-WCTVFOPTSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of Vaccinia H1-related phosphatase (unknown origin) by fluorescence emission assay in presence of 0.001% NP-40
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 534.05, ALogP 5.47, HBA 6, HBD 2, PSA 84.86, QED 0.14
Compound (SMILES): Cc1cccc(CN/C(CCCCc2ccccc2OCc2ccc(Cl)cc2)=C2\C(=O)OC(CO)C2=O)c1
InChIKey: NODMZMLPLRWTBF-WCTVFOPTSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of Vaccinia H1-related phosphatase (unknown origin) by fluorescence emission assay in presence of 0.001% NP-40
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 534.05, ALogP 5.47, HBA 6, HBD 2, PSA 84.86, QED 0.14
Compound (SMILES): Cc1cccc(CN/C(CCCCc2cccc(OCc3ccccc3Cl)c2)=C2\C(=O)OC(CO)C2=O)c1
InChIKey: OFVKWRCDWGCMMZ-OHYPFYFLSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of Vaccinia H1-related phosphatase (unknown origin) by fluorescence emission assay in presence of 0.001% NP-40
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 534.05, ALogP 5.47, HBA 6, HBD 2, PSA 84.86, QED 0.14
Compound (SMILES): Cc1cccc(CN/C(CCCCc2cccc(OCc3cccc(Cl)c3)c2)=C2\C(=O)OC(CO)C2=O)c1
InChIKey: LLDSXPXAKDEOOZ-OHYPFYFLSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of Vaccinia H1-related phosphatase (unknown origin) by fluorescence emission assay in presence of 0.001% NP-40
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 534.05, ALogP 5.47, HBA 6, HBD 2, PSA 84.86, QED 0.14
Compound (SMILES): Cc1cccc(CN/C(CCCCc2cccc(OCc3ccc(Cl)cc3)c2)=C2\C(=O)OC(CO)C2=O)c1
InChIKey: PYSZHWWEKGUFSS-OHYPFYFLSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of Vaccinia H1-related phosphatase (unknown origin) by fluorescence emission assay in presence of 0.001% NP-40
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 534.05, ALogP 5.47, HBA 6, HBD 2, PSA 84.86, QED 0.14
Compound (SMILES): Cc1cccc(CN/C(CCCCc2ccccc2OCc2ccccc2)=C2\C(=O)OC(CO)C2=O)c1
InChIKey: NKCGVZGLFPXKML-WCTVFOPTSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of Vaccinia H1-related phosphatase (unknown origin) by fluorescence emission assay in presence of 0.001% NP-40
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 499.61, ALogP 4.82, HBA 6, HBD 2, PSA 84.86, QED 0.16
Compound (SMILES): Cc1cccc(CN/C(CCCCc2ccccc2OCc2ccc(C(F)(F)F)cc2)=C2\C(=O)OC(CO)C2=O)c1
InChIKey: XYDRKQFLJWNYCK-WCTVFOPTSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of Vaccinia H1-related phosphatase (unknown origin) by fluorescence emission assay in presence of 0.001% NP-40
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 567.6, ALogP 5.84, HBA 6, HBD 2, PSA 84.86, QED 0.12
Compound (SMILES): Cc1cccc(CN/C(CCCCc2ccccc2OCc2ccc([N+](=O)[O-])cc2)=C2\C(=O)OC(CO)C2=O)c1
InChIKey: IPRQIYMDZPQRFL-WCTVFOPTSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of Vaccinia H1-related phosphatase (unknown origin) by fluorescence emission assay in presence of 0.001% NP-40
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 544.6, ALogP 4.73, HBA 8, HBD 2, PSA 128, QED 0.08
Compound (SMILES): Cc1cccc(CN/C(CCCCc2ccc(OCc3ccccc3Cl)cc2)=C2\C(=O)OC(CO)C2=O)c1
InChIKey: BRKUVXZWVSJHJE-OHYPFYFLSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of Vaccinia H1-related phosphatase (unknown origin) by fluorescence emission assay in presence of 0.001% NP-40
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 534.05, ALogP 5.47, HBA 6, HBD 2, PSA 84.86, QED 0.14
Compound (SMILES): Cc1cccc(CN/C(CCCCc2ccc(OCc3cccc(Cl)c3)cc2)=C2\C(=O)OC(CO)C2=O)c1
InChIKey: ACJVXNYZOOFAEB-OHYPFYFLSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of Vaccinia H1-related phosphatase (unknown origin) by fluorescence emission assay in presence of 0.001% NP-40
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 534.05, ALogP 5.47, HBA 6, HBD 2, PSA 84.86, QED 0.14
Compound (SMILES): Cc1cccc(CN/C(CCCCc2ccc(OCc3ccc(Cl)cc3)cc2)=C2\C(=O)OC(CO)C2=O)c1
InChIKey: YRYTYISGHZTXLY-OHYPFYFLSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of Vaccinia H1-related phosphatase (unknown origin) by fluorescence emission assay in presence of 0.001% NP-40
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 534.05, ALogP 5.47, HBA 6, HBD 2, PSA 84.86, QED 0.14
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccc(O)cc1
InChIKey: KYAPKYXQCLBRIU-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc(-c2ccccc2)cc1
InChIKey: CHBRWBFWESIPKH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.33, ALogP 4.53, HBA 3, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): CC(C)c1c(C(=O)O)cnn1-c1nc(-c2ccc3ccccc3c2)cs1
InChIKey: AWXWZPSTRPGPCD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.44, ALogP 4.97, HBA 5, HBD 1, PSA 68.01, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1ccc3c(c1)oc1ccccc13)C2=O
InChIKey: OGKFRFYLEWZMSJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 357.32, ALogP 4.08, HBA 4, HBD 1, PSA 87.82, QED 0.55
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc2C)cc1
InChIKey: LFBUSURMUQHELA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.49, ALogP 3.95, HBA 5, HBD 3, PSA 129.64, QED 0.47
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc2oc3ccccc3c2c1
InChIKey: WQBMIJKBZKREEV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 322.32, ALogP 4.76, HBA 4, HBD 1, PSA 72.81, QED 0.59
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1cccc(-c2ccccc2)c1
InChIKey: CPGKLQGURLZCPO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.33, ALogP 4.53, HBA 3, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=C(O)c1cc(COc2ccc(-c3ccccc3)cc2)co1
InChIKey: FSFIRHNNEWIFSK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.31, ALogP 4.22, HBA 3, HBD 1, PSA 59.67, QED 0.76
Compound (SMILES): CC(C)c1oc(C(=O)O)cc1COc1ccc(-c2ccccc2)cc1
InChIKey: NLZYTUVWUDMOHY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 336.39, ALogP 5.35, HBA 3, HBD 1, PSA 59.67, QED 0.66
Compound (SMILES): O=C(O)c1cc(COc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)o1
InChIKey: SAGWNXBYZYNMDZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.3, ALogP 5.24, HBA 3, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): Cc1oc(CC(=O)O)cc1COc1ccc(-c2ccccc2)cc1
InChIKey: FHJBBZVBYBBOGN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.36, ALogP 4.46, HBA 3, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): Cc1oc(CCC(=O)O)cc1COc1ccc(-c2ccccc2)cc1
InChIKey: XTILGJZDJAXWKZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 336.39, ALogP 4.85, HBA 3, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): Cc1oc(C(=O)O)cc1CCOc1ccc(-c2ccccc2)cc1
InChIKey: LAJVLLVBVGOGGD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 322.36, ALogP 4.57, HBA 3, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): Cc1oc(C(=O)O)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: AUCSIUCRKVYKJM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.33, ALogP 4.21, HBA 3, HBD 2, PSA 79.54, QED 0.75
Compound (SMILES): Cc1oc(C(=O)O)cc1Nc1ccc(-c2ccccc2)cc1
InChIKey: ZVRDOKWSZFZDEE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.32, ALogP 4.7, HBA 3, HBD 2, PSA 62.47, QED 0.73
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(O)cc2)cc1
InChIKey: UROGJRSRNHNZAZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 324.33, ALogP 4.24, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(CO)cc2)cc1
InChIKey: CAMOKVWARIOULZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 338.36, ALogP 4.02, HBA 4, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1
InChIKey: BRDLIFYQXFHZGL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.36, ALogP 4.54, HBA 4, HBD 1, PSA 68.9, QED 0.71
Compound (SMILES): COc1cccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)c1
InChIKey: UWQXYSFQYPRERE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 338.36, ALogP 4.54, HBA 4, HBD 1, PSA 68.9, QED 0.71
Compound (SMILES): COc1ccccc1-c1ccc(OCc2cc(C(=O)O)oc2C)cc1
InChIKey: BCLCKUBMZHFDBT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.36, ALogP 4.54, HBA 4, HBD 1, PSA 68.9, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1OC
InChIKey: OJNAXVNZURIBQD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.39, ALogP 4.55, HBA 5, HBD 1, PSA 78.13, QED 0.66
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: IYCFMYBIPRJSRP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 352.34, ALogP 4.26, HBA 5, HBD 1, PSA 78.13, QED 0.74
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: HCIAHMYLVSACOH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 392.33, ALogP 5.43, HBA 4, HBD 1, PSA 68.9, QED 0.61
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIKey: MYWGMSWBVBETON-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.34, ALogP 5.13, HBA 4, HBD 1, PSA 68.9, QED 0.62
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: LACUZSOXORWOSX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 342.78, ALogP 5.19, HBA 3, HBD 1, PSA 59.67, QED 0.69
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: VUABMARFQLVILH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.34, ALogP 4.4, HBA 4, HBD 1, PSA 83.46, QED 0.75
Compound (SMILES): CC(=O)c1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1
InChIKey: KGCMYWHVGMFMKH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 350.37, ALogP 4.73, HBA 4, HBD 1, PSA 76.74, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1
InChIKey: UCEQHFNUULFXBI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 4.49, HBA 4, HBD 2, PSA 88.77, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1
InChIKey: VEYADCRAHZTDAX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 3.89, HBA 4, HBD 2, PSA 88.77, QED 0.69
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: OSGJPRDTSJJMRQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 3.94, HBA 5, HBD 1, PSA 93.81, QED 0.69
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc(-c2csnn2)cc1
InChIKey: KXTISFZVPDQPAL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.34, ALogP 3.38, HBA 6, HBD 1, PSA 85.45, QED 0.78
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc(-c2nnco2)cc1
InChIKey: WQBODEQBNXLJAC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.27, ALogP 2.92, HBA 6, HBD 1, PSA 98.59, QED 0.77
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc(-c2ccoc2)cc1
InChIKey: CFGFKMGQIHSUHA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.29, ALogP 4.13, HBA 4, HBD 1, PSA 72.81, QED 0.77
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc(-c2ccncc2)cc1
InChIKey: NWSMDWQJARXADD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 3.93, HBA 4, HBD 1, PSA 72.56, QED 0.77
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc(-c2cccnc2)cc1
InChIKey: WDOWVAIBEKIXMS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 3.93, HBA 4, HBD 1, PSA 72.56, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)nc1
InChIKey: OWOSQIZIJWIJDC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 339.35, ALogP 3.94, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): Cc1oc(C(=O)NS(=O)(=O)c2ccccc2)cc1COc1ccc(-c2ccccc2)cc1
InChIKey: IWVUQIQXYATGRI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.51, ALogP 4.95, HBA 5, HBD 1, PSA 85.61, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4)oc3C)cc2)cc1
InChIKey: NDFDOYLGSZTSSB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.54, ALogP 4.96, HBA 6, HBD 1, PSA 94.84, QED 0.39
Compound (SMILES): Cc1oc(C(=O)NS(=O)(=O)c2ccccc2)cc1COc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIKey: KQRPAOHVFDJWCE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 513.52, ALogP 5.55, HBA 6, HBD 1, PSA 94.84, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4)oc3C)cc2)nc1
InChIKey: VQNRDXZKQLENCR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 478.53, ALogP 4.36, HBA 7, HBD 1, PSA 107.73, QED 0.4
Compound (SMILES): CC(=O)c1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4)oc3C)cc2)cc1
InChIKey: XNAPVSBXAOOHOT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.55, ALogP 5.16, HBA 6, HBD 1, PSA 102.68, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)NS(C)(=O)=O)oc3C)cc2)cc1
InChIKey: FCBOMMXGDNXQJK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 415.47, ALogP 3.53, HBA 6, HBD 1, PSA 94.84, QED 0.63
Compound (SMILES): CCCS(=O)(=O)NC(=O)c1cc(COc2ccc(-c3ccc(OC)cc3)cc2)c(C)o1
InChIKey: RWRSWFAJDQNKLU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 443.52, ALogP 4.31, HBA 6, HBD 1, PSA 94.84, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccc(O)cc4)oc3C)cc2)cc1
InChIKey: ZQMBTSKTSPMYIZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.54, ALogP 4.67, HBA 7, HBD 2, PSA 115.07, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4c(C)noc4C)oc3C)cc2)cc1
InChIKey: RVKMFHAPJHKOPR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 496.54, ALogP 4.57, HBA 8, HBD 1, PSA 120.87, QED 0.38
Compound (SMILES): CN1CCN(C(=O)c2cc(-n3ccc4ccccc43)c(O)cc2O)CC1
InChIKey: ADPSERRRZONZKD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 351.41, ALogP 2.43, HBA 5, HBD 2, PSA 68.94, QED 0.74
Compound (SMILES): O=C(c1cc(-n2ccc3ccccc32)c(O)cc1O)N1CCc2ccccc2C1
InChIKey: BNQBIHIACMCSBI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.44, ALogP 4.24, HBA 4, HBD 2, PSA 65.7, QED 0.54
Compound (SMILES): O=C(c1cc(-n2ccc3ccccc32)c(O)cc1O)N1CCc2sccc2C1
InChIKey: OVEQIIQCJMEDEC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 390.46, ALogP 4.3, HBA 5, HBD 2, PSA 65.7, QED 0.54
Compound (SMILES): O=C(c1cc(-n2ccc3ccccc32)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: OLFHSOXJKHUDGA-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 370.41, ALogP 4.2, HBA 4, HBD 2, PSA 65.7, QED 0.56
Compound (SMILES): O=C(c1cc(-n2ccc3ncccc32)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: FYCJRTZCIKPOFP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.4, ALogP 3.59, HBA 5, HBD 2, PSA 78.59, QED 0.56
Compound (SMILES): O=C(c1cc(-n2ccc3cnccc32)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: HWXYPOSCBPQPMK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.4, ALogP 3.59, HBA 5, HBD 2, PSA 78.59, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(CCN)cn2-c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O
InChIKey: ABOVTYBPRBINIQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 443.5, ALogP 3.71, HBA 6, HBD 3, PSA 100.95, QED 0.44
Compound (SMILES): O=C(c1cc(-n2ccc3c(Br)cccc32)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: ISYHVOIPNIDDCR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449.3, ALogP 4.96, HBA 4, HBD 2, PSA 65.7, QED 0.45
Compound (SMILES): O=C(c1cc(-n2ccc3c([N+](=O)[O-])cccc32)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: QHNRMNCQNXEHEB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 415.41, ALogP 4.11, HBA 6, HBD 2, PSA 108.84, QED 0.39
Compound (SMILES): COC(=O)c1cccc2c1ccn2-c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O
InChIKey: OJJIOCOOWBVNAV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.44, ALogP 3.98, HBA 6, HBD 2, PSA 92, QED 0.48
Compound (SMILES): CNC(=O)c1cccc2c1ccn2-c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O
InChIKey: KKPKKLMXEDMPFO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 427.46, ALogP 3.56, HBA 5, HBD 3, PSA 94.8, QED 0.47
Compound (SMILES): O=C(c1cc(-n2ccc3cc(Br)ccc32)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: OSCAYXJQHIGJHI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 449.3, ALogP 4.96, HBA 4, HBD 2, PSA 65.7, QED 0.45
Compound (SMILES): Cc1ccc2c(ccn2-c2cc(C(=O)N3Cc4ccccc4C3)c(O)cc2O)c1
InChIKey: IPKXNHRYZPSSFR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 384.44, ALogP 4.51, HBA 4, HBD 2, PSA 65.7, QED 0.53
Compound (SMILES): O=C(c1cc(Nc2ccccc2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: MTKYLSRTMOPANA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 346.39, ALogP 4, HBA 4, HBD 3, PSA 72.8, QED 0.5
Compound (SMILES): Cc1ccc(Nc2cc(C(=O)N3Cc4ccccc4C3)c(O)cc2O)cc1
InChIKey: NRNVQNBPTHAHJM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 360.41, ALogP 4.31, HBA 4, HBD 3, PSA 72.8, QED 0.48