lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1cc2ccccc2nc1Oc1ccc(Cl)cc1
InChIKey: ZUENTARNBSSDPX-OPEKNORGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 464.87, ALogP 4.24, HBA 8, HBD 1, PSA 124.54, QED 0.25
Compound (SMILES): Cc1ccc2nc(Oc3ccccc3)c(/C=N/NC(=O)Cn3c([N+](=O)[O-])cnc3C)cc2c1
InChIKey: VQEZZLMQZUZSSH-BRJLIKDPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 444.45, ALogP 3.9, HBA 8, HBD 1, PSA 124.54, QED 0.26
Compound (SMILES): Cc1ccc(Oc2nc3ccc(C)cc3cc2/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: ROYUJUFXDGQEMG-RPPGKUMJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 458.48, ALogP 4.21, HBA 8, HBD 1, PSA 124.54, QED 0.25
Compound (SMILES): COc1ccc(Oc2nc3ccc(C)cc3cc2/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: ZLGNBZXKRMZDCF-RPPGKUMJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.48, ALogP 3.91, HBA 9, HBD 1, PSA 133.77, QED 0.23
Compound (SMILES): Cc1ccc2nc(Oc3ccc(F)cc3)c(/C=N/NC(=O)Cn3c([N+](=O)[O-])cnc3C)cc2c1
InChIKey: GDZVJYNOYOCFPD-KBKYJPHKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 462.44, ALogP 4.04, HBA 8, HBD 1, PSA 124.54, QED 0.25
Compound (SMILES): Cc1ccc2nc(Oc3ccc(Cl)cc3)c(/C=N/NC(=O)Cn3c([N+](=O)[O-])cnc3C)cc2c1
InChIKey: YDIGTIXLCJHFIX-KBKYJPHKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 478.9, ALogP 4.55, HBA 8, HBD 1, PSA 124.54, QED 0.24
Compound (SMILES): CC(=O)/C(=N\O)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: FTGBOQBZOMTIER-KNTRCKAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Enzyme Inhibition Assay: Accordingly Ki is for uninhibited AChE. The higher the number, the less the native enzyme is inhibited by the reactivator compound, which is what one desires to achieve: reactivation of the inhibited AChE but little inhibition of native enzyme activity.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 317.39, ALogP 1.43, HBA 5, HBD 2, PSA 82, QED 0.36
Compound (SMILES): Cl.O=C(/C=N/O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PURJNLZLQNOVDG-BFVDCFMLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay
Measurement: Ki = 6219 nM (pChEMBL 5.210000038146973)
Descriptors: MW 326.4, ALogP 2.49, HBA 5, HBD 3, PSA 86.61, QED 0.33
Compound (SMILES): O=C(/C=N/O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SROVUZOSXADHHV-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay
Measurement: Ki = 1492 nM (pChEMBL 5.829999923706055)
Descriptors: MW 340.43, ALogP 2.88, HBA 5, HBD 3, PSA 86.61, QED 0.31
Compound (SMILES): N#C/C(=N\O)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HSZDEPLXGLXHIX-JJIBRWJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay
Measurement: Ki = 3077 nM (pChEMBL 5.510000228881836)
Descriptors: MW 351.41, ALogP 2.39, HBA 6, HBD 3, PSA 110.4, QED 0.32
Compound (SMILES): O=C(/C=N/O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UZQPESZLSYIPNA-BUVRLJJBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay
Measurement: Ki = 588.1 nM (pChEMBL 6.230000019073486)
Descriptors: MW 368.48, ALogP 3.66, HBA 5, HBD 3, PSA 86.61, QED 0.27
Compound (SMILES): O=C(/C=N/O)c1cccnc1OCC1CCN(Cc2ccccc2)CC1
InChIKey: RCSBOOYHQLGZGL-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Enzyme Inhibition Assay: Accordingly Ki is for uninhibited AChE. The higher the number, the less the native enzyme is inhibited by the reactivator compound, which is what one desires to achieve: reactivation of the inhibited AChE but little inhibition of native enzyme activity.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 353.42, ALogP 3.02, HBA 6, HBD 1, PSA 75.02, QED 0.36
Compound (SMILES): O=C(/C=N/O)c1ccc(OCC2CCN(Cc3ccccc3)CC2)nc1
InChIKey: ZLFDDEVFQQXWST-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay
Measurement: Ki = 31220 nM (pChEMBL 4.510000228881836)
Descriptors: MW 353.42, ALogP 3.02, HBA 6, HBD 1, PSA 75.02, QED 0.36
Compound (SMILES): O=C(/C=N/O)c1cnc(OCC2CCN(Cc3ccccc3)CC2)nc1
InChIKey: GVEKMFDYSIPXNN-WSDLNYQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay
Measurement: Ki = 55180 nM (pChEMBL 4.260000228881836)
Descriptors: MW 354.41, ALogP 2.41, HBA 7, HBD 1, PSA 87.91, QED 0.36
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: SWJLISCOLSUHGG-IAGOWNOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 409.47, ALogP 3.43, HBA 6, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](CCc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: WPHNPRFLOVEQIX-MSOLQXFVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 407.49, ALogP 3.98, HBA 5, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](/C=C/c3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: DCHBSRUTSLBOQU-VZUWTINFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.48, ALogP 4.06, HBA 5, HBD 0, PSA 63.91, QED 0.66
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](/C=C\c3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: DCHBSRUTSLBOQU-BHEAHUASSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.48, ALogP 4.06, HBA 5, HBD 0, PSA 63.91, QED 0.66
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: GDLACGKFMPNRBW-MSOLQXFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.46, ALogP 3.4, HBA 5, HBD 0, PSA 63.91, QED 0.62
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccccn3)CC[C@H]2C)c1
InChIKey: UNUONCSKVQYJDM-MOPGFXCFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 385.47, ALogP 3.26, HBA 5, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccnc3)CC[C@H]2C)c1
InChIKey: YAWKKOIIXMDNPX-QUCCMNQESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 385.47, ALogP 3.26, HBA 5, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccncc3)CC[C@H]2C)c1
InChIKey: UOMFWRLXBWVSGH-QUCCMNQESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.47, ALogP 3.26, HBA 5, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccnc3O)CC[C@H]2C)c1
InChIKey: KTCAYZHHVZLYIZ-MSOLQXFVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 401.47, ALogP 2.97, HBA 6, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cnccc3O)CC[C@H]2C)c1
InChIKey: AFSMIXILBLVITN-MSOLQXFVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 401.47, ALogP 2.97, HBA 6, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(CO)cn3)CC[C@H]2C)c1
InChIKey: GJIQETPKOBMGNX-MOPGFXCFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.5, ALogP 2.76, HBA 6, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccc(CO)n3)CC[C@H]2C)c1
InChIKey: YCTDBSHMGRSRHQ-MOPGFXCFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 415.5, ALogP 2.76, HBA 6, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cc(CO)ccn3)CC[C@H]2C)c1
InChIKey: CPFPYUXWODTTEC-MOPGFXCFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.5, ALogP 2.76, HBA 6, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(CO)nc3)CC[C@H]2C)c1
InChIKey: HRLLGQMGIBLYAJ-QUCCMNQESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.5, ALogP 2.76, HBA 6, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cncc(CO)c3)CC[C@H]2C)c1
InChIKey: KQFKVWFAVVKPKR-MOPGFXCFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 415.5, ALogP 2.76, HBA 6, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccnc(CO)c3)CC[C@H]2C)c1
InChIKey: IHPPXCIWXLFMCG-QUCCMNQESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 415.5, ALogP 2.76, HBA 6, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccc(CO)c3)CC[C@H]2C)c1
InChIKey: AEIYXQGHBFFFPX-CTNGQTDRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 414.51, ALogP 3.36, HBA 5, HBD 1, PSA 71.25, QED 0.67
Compound (SMILES): N#Cc1c(N)nc(SCc2c[nH]cn2)nc1-c1ccc2c(c1)OCO2
InChIKey: DLNGSUIVMBTHRC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 352.38, ALogP 2.34, HBA 8, HBD 2, PSA 122.73, QED 0.54
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1
InChIKey: CITWCLNVRIKQAF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor (unknown origin) expressed in CHO cells assessed as increase in intracellular cAMP level by RIA
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 520.04, ALogP 5.51, HBA 9, HBD 2, PSA 128.84, QED 0.29
Compound (SMILES): CCN(CC)CCN1CCN(C(=O)CCc2cccc(CSc3nc(N)c(C#N)c(-c4ccc(NC(C)=O)cc4)n3)n2)CC1
InChIKey: DMDJTLNTJHFQMG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by EIA
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 615.81, ALogP 3.66, HBA 10, HBD 2, PSA 144.37, QED 0.22
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(Br)cc1)CO2
InChIKey: UABHCIXZQAIZJC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 305.13, ALogP 2.33, HBA 5, HBD 1, PSA 73.39, QED 0.88
Compound (SMILES): Cc1nc(N)c2c(n1)OCC(c1ccc(Br)cc1)=N2
InChIKey: VZPKAJGRAXMXHW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 319.16, ALogP 2.64, HBA 5, HBD 1, PSA 73.39, QED 0.88
Compound (SMILES): Nc1nc(N)c2c(n1)OCC(c1ccc(Br)cc1)=N2
InChIKey: KOAPHIOXQDYMBI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.15, ALogP 1.92, HBA 6, HBD 2, PSA 99.41, QED 0.84
Compound (SMILES): CN(C)c1nc(N)c2c(n1)OCC(c1ccc(Br)cc1)=N2
InChIKey: IZBXOYXUNYMFKO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.2, ALogP 2.4, HBA 6, HBD 1, PSA 76.63, QED 0.9
Compound (SMILES): Nc1nc(O)nc2c1N=C(c1ccc(Br)cc1)CO2
InChIKey: XGKZGTXJLKGQCW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.13, ALogP 2.04, HBA 6, HBD 2, PSA 93.62, QED 0.84
Compound (SMILES): CNc1ncnc2c1N=C(c1ccc(Br)cc1)CO2
InChIKey: JMRXWGJGKMUMHQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.16, ALogP 2.79, HBA 5, HBD 1, PSA 59.4, QED 0.92
Compound (SMILES): CN(C)c1ncnc2c1N=C(c1ccc(Br)cc1)CO2
InChIKey: XHPLKGLFOIODEZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.82, HBA 5, HBD 0, PSA 50.61, QED 0.85
Compound (SMILES): Nc1cccc2c1N=C(c1ccc(Br)cc1)CO2
InChIKey: VVKDZNQHHXLRAS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.16, ALogP 3.54, HBA 3, HBD 1, PSA 47.61, QED 0.82
Compound (SMILES): CC1Oc2ncnc(N)c2N=C1c1ccc(Br)cc1
InChIKey: XFIJXHAITGCOGX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 319.16, ALogP 2.72, HBA 5, HBD 1, PSA 73.39, QED 0.88
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(Br)cc1
InChIKey: VIUSNPSIQHEIHH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 333.19, ALogP 3.11, HBA 5, HBD 1, PSA 73.39, QED 0.87
Compound (SMILES): Nc1ncnc2c1NC(c1ccc(Br)cc1)CO2
InChIKey: CEBPHYSDSRXUSB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 307.15, ALogP 2.37, HBA 5, HBD 2, PSA 73.06, QED 0.85
Compound (SMILES): C[C@H]1Oc2ncnc(N)c2N[C@H]1c1ccc(Br)cc1
InChIKey: MYKNQIRVMJSVFU-GMSGAONNSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 321.18, ALogP 2.76, HBA 5, HBD 2, PSA 73.06, QED 0.84
Compound (SMILES): CC1(C)Oc2ncnc(N)c2NC1c1ccc(Br)cc1
InChIKey: WNSAMXPTNVTJFD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 335.21, ALogP 3.15, HBA 5, HBD 2, PSA 73.06, QED 0.84
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccccc1
InChIKey: YTBDKCSRCZNYHB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 254.29, ALogP 2.35, HBA 5, HBD 1, PSA 73.39, QED 0.85
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(Cl)cc1
InChIKey: IRTYLBICYHVLOW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 288.74, ALogP 3, HBA 5, HBD 1, PSA 73.39, QED 0.88
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(F)cc1
InChIKey: QVNYDXDBBBKNAR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 272.28, ALogP 2.49, HBA 5, HBD 1, PSA 73.39, QED 0.87
Compound (SMILES): Cc1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1
InChIKey: VYSUKSJUEGJUFY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 268.32, ALogP 2.66, HBA 5, HBD 1, PSA 73.39, QED 0.86
Compound (SMILES): CCc1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1
InChIKey: YGGGNTNHWOZQTN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 282.35, ALogP 2.91, HBA 5, HBD 1, PSA 73.39, QED 0.92
Compound (SMILES): CCCc1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1
InChIKey: UQIZYBQXMLTDMQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 296.37, ALogP 3.3, HBA 5, HBD 1, PSA 73.39, QED 0.94
Compound (SMILES): CCCCc1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1
InChIKey: KNMYFXFXPRGRQI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 310.4, ALogP 3.69, HBA 5, HBD 1, PSA 73.39, QED 0.93
Compound (SMILES): CC(C)c1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1
InChIKey: UYVAXEJVRHASFI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 296.37, ALogP 3.47, HBA 5, HBD 1, PSA 73.39, QED 0.92
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C(C)(C)C)cc1
InChIKey: FSSICAWQOJUHOE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 310.4, ALogP 3.65, HBA 5, HBD 1, PSA 73.39, QED 0.87
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCCCC2)cc1
InChIKey: JFAORNBEGILFPJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 336.44, ALogP 4.4, HBA 5, HBD 1, PSA 73.39, QED 0.88
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(-c2ccccc2)cc1
InChIKey: SICNHFFDVJZRGA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 330.39, ALogP 4.02, HBA 5, HBD 1, PSA 73.39, QED 0.77
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(O)cc1
InChIKey: CSPXQZLXOGHITB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.29, ALogP 2.06, HBA 6, HBD 2, PSA 93.62, QED 0.83
Compound (SMILES): COc1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1
InChIKey: XUDWNSUCYGGUDY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 284.32, ALogP 2.36, HBA 6, HBD 1, PSA 82.62, QED 0.91
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(N2CCCCC2)cc1
InChIKey: ARPXMHNCIIHMCD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.43, ALogP 3.34, HBA 6, HBD 1, PSA 76.63, QED 0.91
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(N2CCOCC2)cc1
InChIKey: RHWSIGATHISOBR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 339.4, ALogP 2.19, HBA 7, HBD 1, PSA 85.86, QED 0.9
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C(C)(C)C(=O)O)cc1
InChIKey: KPMUEAAZHTZNHU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.38, ALogP 2.71, HBA 6, HBD 2, PSA 110.69, QED 0.89
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(=O)CC2)cc1
InChIKey: AJFKRCSRMMDMQZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.42, ALogP 3.58, HBA 6, HBD 1, PSA 90.46, QED 0.89
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](O)CC2)cc1
InChIKey: LZROSQIXTNQBAQ-CTYIDZIISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.44, ALogP 3.37, HBA 6, HBD 2, PSA 93.62, QED 0.86
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(F)(F)CC2)cc1
InChIKey: MVRINMAZQHQIFS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 372.42, ALogP 4.64, HBA 5, HBD 1, PSA 73.39, QED 0.83
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](C(=O)O)CC2)cc1
InChIKey: XTESIHAFIYITSW-CTYIDZIISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.45, ALogP 3.71, HBA 6, HBD 2, PSA 110.69, QED 0.84
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CCC(=O)O)CC2)cc1
InChIKey: WYFNDORAPCUTHH-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.5, ALogP 4.49, HBA 6, HBD 2, PSA 110.69, QED 0.75
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIKey: IYARYKADPBGOLI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 388.43, ALogP 3.64, HBA 6, HBD 2, PSA 110.69, QED 0.71
Compound (SMILES): Cc1nc(N)c2c(n1)OC(C)(C)C(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)=N2
InChIKey: AICWUJIMNGABQW-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.5, ALogP 4.41, HBA 6, HBD 2, PSA 110.69, QED 0.78
Compound (SMILES): CC1(C)Oc2nc(C(F)(F)F)nc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: CJXRMQYFCOOJTA-JOCQHMNTSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.47, ALogP 5.12, HBA 6, HBD 2, PSA 110.69, QED 0.65
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(N)=O)CC2)cc1
InChIKey: KIYMDDKISSTSMZ-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.49, ALogP 3.5, HBA 6, HBD 2, PSA 116.48, QED 0.82
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](Cc3nnn[nH]3)CC2)cc1
InChIKey: GTDBUNVIFMFNEX-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.51, ALogP 3.38, HBA 8, HBD 2, PSA 127.85, QED 0.66
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CS(N)(=O)=O)CC2)cc1
InChIKey: NCYDZQMHNHOSRC-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.55, ALogP 2.91, HBA 7, HBD 2, PSA 133.55, QED 0.77
Compound (SMILES): CC1(C)Oc2nc(C(F)(F)F)nc(N)c2N=C1c1ccc2c(c1)CC[C@]21CC[C@@H](CC(=O)O)CC1
InChIKey: YFJNLPDVCDNOMJ-OJPDTXNBSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.51, ALogP 5.22, HBA 6, HBD 2, PSA 110.69, QED 0.61
Compound (SMILES): CC1(C)Oc2ncnc(N)c2C=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: SVEGPVJRZMWTLZ-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.49, ALogP 4.52, HBA 5, HBD 2, PSA 98.33, QED 0.79
Compound (SMILES): CC1(C)Oc2ncnc(N)c2C=C1c1ccc2c(c1)CC[C@]21CC[C@@H](CC(=O)O)CC1
InChIKey: HCRBDOYOWQSRTF-FKAWPCPFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.53, ALogP 4.62, HBA 5, HBD 2, PSA 98.33, QED 0.75
Compound (SMILES): Cc1nc(N)c2c(n1)OC(C)(C)C(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)=C2
InChIKey: KIZQJQNMZJSTCZ-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.51, ALogP 4.83, HBA 5, HBD 2, PSA 98.33, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(n(-c3ccc(C(N)=O)cc3)c3cccnc23)C1
InChIKey: UFMAOJSGSUPWKJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.28, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2c(n(-c3ccc(C(N)=O)cc3)c3cnccc23)C1
InChIKey: AUSDCBVXEDICDC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.28, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2c(n(-c3ccc(C(N)=O)cc3)c3ncccc23)C1
InChIKey: HRAHZTQZEHLPAG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.39, ALogP 3.28, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2c3c(n(-c4ccc(C(N)=O)cc4)c2C1)CCCC3
InChIKey: DDLFNBQRUWNLSN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 336.44, ALogP 3.61, HBA 3, HBD 1, PSA 65.09, QED 0.91
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)cc4)c2C1)CC(C)(C)CC3=O
InChIKey: SMJJAAHWGIEVIU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.45, ALogP 2.72, HBA 4, HBD 1, PSA 68.33, QED 0.9
Compound (SMILES): CN1CCCC2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(N)=O)cc3)C2C1
InChIKey: DYLPCDNAHCLYIV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 2.96, HBA 4, HBD 1, PSA 66.64, QED 0.87
Compound (SMILES): CC1(C)CC(=O)c2c3c(n(-c4ccc(C(N)=O)cc4)c2C1)CNCC3
InChIKey: QEIFWHGXYQFXRO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.42, ALogP 2.38, HBA 4, HBD 2, PSA 77.12, QED 0.88
Compound (SMILES): CN1CCc2c3c(n(-c4cc(F)c(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: TYKPZVLPLZTMTM-AWEZNQCLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 454.55, ALogP 3.06, HBA 6, HBD 2, PSA 89.59, QED 0.74
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: OHEUYKZRNQMPTL-HNNXBMFYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 436.56, ALogP 2.92, HBA 6, HBD 2, PSA 89.59, QED 0.77
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NC5CCCC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: FRDWFVYYRVMIEO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.58, ALogP 4.07, HBA 5, HBD 2, PSA 80.36, QED 0.76
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NCC5CC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: XGHMJWBQMCKFLJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.56, ALogP 3.54, HBA 5, HBD 2, PSA 80.36, QED 0.78
Compound (SMILES): COCCNc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)ccc1C(N)=O
InChIKey: JSZMVEDRZLWINJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 424.55, ALogP 2.78, HBA 6, HBD 2, PSA 89.59, QED 0.7
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NC5CCSCC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: FFBBPPCCNBFJPR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 466.65, ALogP 4.03, HBA 6, HBD 2, PSA 80.36, QED 0.71
Compound (SMILES): CCCNc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)ccc1C(N)=O
InChIKey: XEADAWRYEKBMAU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.55, ALogP 3.54, HBA 5, HBD 2, PSA 80.36, QED 0.79
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NC5CC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: BGFYCZKQHDTLHW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 406.53, ALogP 3.29, HBA 5, HBD 2, PSA 80.36, QED 0.82
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NCC(F)F)c4)c2C1)CC(C)(C)CC3=O
InChIKey: HEUKUPZJWOFYNZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.5, ALogP 3.4, HBA 5, HBD 2, PSA 80.36, QED 0.76
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NCC5(C)COC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: BBERRDWXGILBQQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 450.58, ALogP 3.17, HBA 6, HBD 2, PSA 89.59, QED 0.73
Compound (SMILES): CC(C)Nc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)ccc1C(N)=O
InChIKey: GQTAYJHCNIDUJF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.55, ALogP 3.54, HBA 5, HBD 2, PSA 80.36, QED 0.81
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NCC(C)(C)C)c4)c2C1)CC(C)(C)CC3=O
InChIKey: CMUOQACBLLCUQL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 436.6, ALogP 4.18, HBA 5, HBD 2, PSA 80.36, QED 0.75
Compound (SMILES): CC(C)Nc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2
InChIKey: SAYWXJCRCITRBW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 434.58, ALogP 3.73, HBA 5, HBD 2, PSA 66.37, QED 0.77
Compound (SMILES): CN1CCc2c3c(n(-c4ccc5c(c4)CNC5=O)c2C1)CC(C)(C)CC3=O
InChIKey: IWANPRJGCILZPU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 2.86, HBA 4, HBD 1, PSA 54.34, QED 0.85
Compound (SMILES): CN1CCc2c3c(n(-c4ccc5c(c4)CCNC5=O)c2C1)CC(C)(C)CC3=O
InChIKey: AVFBSMWWJOVYGJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 377.49, ALogP 2.91, HBA 4, HBD 1, PSA 54.34, QED 0.83
Compound (SMILES): CN1CCc2c3c(n(-c4ccc5c(c4)CCCNC5=O)c2C1)CC(C)(C)CC3=O
InChIKey: RAINWXVSHGFULP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.3, HBA 4, HBD 1, PSA 54.34, QED 0.81
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(CCC5CC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: FACPCCFMMPETLR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 419.57, ALogP 4.06, HBA 4, HBD 1, PSA 68.33, QED 0.79
Compound (SMILES): CC(C)Cc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2
InChIKey: JEHITPSPEWPKHP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 433.6, ALogP 4.1, HBA 4, HBD 1, PSA 54.34, QED 0.79
Compound (SMILES): CC1(C)CC(=O)c2c3c(n(-c4ccc(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CCCC3
InChIKey: ZRFHTXGPVLSYHB-HNNXBMFYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.54, ALogP 3.81, HBA 5, HBD 2, PSA 86.35, QED 0.79
Compound (SMILES): Cc1cn(-c2cc3c(c(CC(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: WLNBQNXELZHTAX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.52, ALogP 4.43, HBA 3, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: AMWZXPSBURRZMG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.53, ALogP 4.88, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: MHLWEVMLBXNHQO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.55, ALogP 5.27, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCOCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: IULUGODLBRFXLM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.53, ALogP 4.12, HBA 4, HBD 1, PSA 60.33, QED 0.82
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: AYDNYYSKMLWXOR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 376.5, ALogP 4.49, HBA 3, HBD 1, PSA 51.1, QED 0.84
Compound (SMILES): CCCCc1cc(-n2cc(C)c3c2CC(C)(C)CC3=O)cc2c1C(=O)NCC2
InChIKey: MPDUIKXWFJHUBM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 378.52, ALogP 4.57, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): Cc1cn(-c2cc3c(c(C(C)(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: FLANSLWVOMGKFX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 378.52, ALogP 4.52, HBA 3, HBD 1, PSA 51.1, QED 0.79