lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: JBAXSCCUCJLJCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.44, ALogP 4.84, HBA 7, HBD 1, PSA 121.49, QED 0.24
Compound (SMILES): Cc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc1
InChIKey: WDXBVMSYHHZRAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.47, ALogP 5.24, HBA 5, HBD 1, PSA 78.35, QED 0.38
Compound (SMILES): COc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc1
InChIKey: RTUITKWAKPZDLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.47, ALogP 4.94, HBA 6, HBD 1, PSA 87.58, QED 0.4
Compound (SMILES): COc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc1OC
InChIKey: VDZUTMLPMJJFJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 456.5, ALogP 4.95, HBA 7, HBD 1, PSA 96.81, QED 0.38
Compound (SMILES): COc1cc(C2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC
InChIKey: ZUQNTNSEANZUTB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 486.52, ALogP 4.96, HBA 8, HBD 1, PSA 106.04, QED 0.36
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc4c(c1)OCO4)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: YXYRFCNQLNNOST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.46, ALogP 4.66, HBA 7, HBD 1, PSA 96.81, QED 0.38
Compound (SMILES): Nc1c2c(nc3c1C(c1ccncc1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: JTSNOIBVMLQPFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 397.43, ALogP 4.33, HBA 6, HBD 1, PSA 91.24, QED 0.42
Compound (SMILES): Nc1c2c(nc3c1C(c1cccs1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: PRYUGIMEVRSVAV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 402.48, ALogP 5, HBA 6, HBD 1, PSA 78.35, QED 0.4
Compound (SMILES): CC1c2c(nc3c(c2N)CCCC3)Oc2c1c(=O)oc1ccccc21
InChIKey: ZCIBDHUJBTVCMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 334.38, ALogP 3.91, HBA 5, HBD 1, PSA 78.35, QED 0.63
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(CC#CC)c1=O
InChIKey: OLQXVSOYOOMEQI-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.39, ALogP -0.02, HBA 6, HBD 1, PSA 73.26, QED 0.8
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2)c1=O
InChIKey: GEASAYGDKVRAMO-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.44, ALogP 1.01, HBA 6, HBD 1, PSA 73.26, QED 0.83
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ncccn2)c1=O
InChIKey: FGZNWCNJOLTLHF-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP -0.2, HBA 8, HBD 1, PSA 99.04, QED 0.76
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2nc3ccccc3[nH]2)c1=O
InChIKey: YVFRUBWAYRHIRX-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 0.89, HBA 7, HBD 2, PSA 101.94, QED 0.64
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccccc3n2)c1=O
InChIKey: UQXZWOAEVRHHOF-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.49, ALogP 1.56, HBA 7, HBD 1, PSA 86.15, QED 0.67
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3c(ccc4ccccc43)n2)c1=O
InChIKey: NTHBVPQZWBGHQV-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.55, ALogP 2.71, HBA 7, HBD 1, PSA 86.15, QED 0.38
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(Br)ccc3n2)c1=O
InChIKey: IRBQSRFDQHFUPM-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.38, ALogP 2.32, HBA 7, HBD 1, PSA 86.15, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(Cl)ccc3n2)c1=O
InChIKey: CBELSOBXHKFTDF-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.93, ALogP 2.21, HBA 7, HBD 1, PSA 86.15, QED 0.63
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(F)ccc3n2)c1=O
InChIKey: QIHMOUKJDLOSDC-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.48, ALogP 1.7, HBA 7, HBD 1, PSA 86.15, QED 0.65
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(C)ccc3n2)c1=O
InChIKey: QCTNBSORTFEAEF-LJQANCHMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 1.87, HBA 7, HBD 1, PSA 86.15, QED 0.66
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(OC)ccc3n2)c1=O
InChIKey: FJXWXOWWURDLGA-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.51, ALogP 1.57, HBA 8, HBD 1, PSA 95.38, QED 0.61
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccc(Cl)cc3n2)c1=O
InChIKey: MRWKTDPDQXVRSA-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.93, ALogP 2.21, HBA 7, HBD 1, PSA 86.15, QED 0.63
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccc(F)cc3n2)c1=O
InChIKey: LRJXBQIWFWQGFB-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.48, ALogP 1.7, HBA 7, HBD 1, PSA 86.15, QED 0.65
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Cl)c3ccccc3n2)c1=O
InChIKey: UKAKHNHDUXRYCO-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: IC50 = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 437.93, ALogP 2.21, HBA 7, HBD 1, PSA 86.15, QED 0.63
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nc(N)c(/[N+]([O-])=N/C#N)c(OCC3CCCCC3)n2)cc1
InChIKey: KRCMSHILTUKGTA-VYIQYICTSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT (unknown origin)
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 460.52, ALogP 2.74, HBA 10, HBD 3, PSA 181.45, QED 0.23
Compound (SMILES): N#C/N=[N+](\[O-])c1c(N)nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc1OCC1CCCCC1
InChIKey: LWXURRMEKPTBNZ-NFFVHWSESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT (unknown origin)
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 490.55, ALogP 2.11, HBA 11, HBD 4, PSA 201.68, QED 0.17
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3c2CCC3)cc1.Cl
InChIKey: UTOASIDSHDIPKE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-gp overexpressed in human SKOV3/M6-6 isogenic cells after 48 hrs by sulforhodamine B assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 269.35, ALogP 3.05, HBA 4, HBD 0, PSA 38.25, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CN(C)S(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: PECBDMOWKLTTSB-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 598.68, ALogP 1.47, HBA 10, HBD 2, PSA 164.03, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCN=[N+]=[N-])[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ZTOBNNQGIRZHDO-CYBMUJFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.42, ALogP 1.83, HBA 5, HBD 2, PSA 135.47, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCn2cc(CCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: XMVQXBAGOTVZDD-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.53, ALogP 1.71, HBA 7, HBD 2, PSA 117.42, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCn2cc(COCCOCCOCCOCCOCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: UCWSKTMFEWSSSI-AREMUKBSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 633.74, ALogP 1.36, HBA 12, HBD 2, PSA 163.57, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCn2cc(CCCCOc3cccnc3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BDPAGEAOFNRCNJ-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 548.64, ALogP 2.74, HBA 9, HBD 2, PSA 139.54, QED 0.14
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCN=[N+]=[N-])S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: WCHOGKFWHQMHQW-CQSZACIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.44, ALogP 1.87, HBA 6, HBD 2, PSA 144.7, QED 0.19
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: WTEZGXPTIFMTCH-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 489.55, ALogP 1.75, HBA 8, HBD 2, PSA 126.65, QED 0.31
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(COCCOCCOCCOCCOCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: MIKGRMSWGTVOSA-HHHXNRCGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 681.76, ALogP 1.4, HBA 13, HBD 2, PSA 172.8, QED 0.08
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CCCCOc2cccnc2F)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: XJNFMEAYBQFDAS-XMMPIXPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 596.66, ALogP 2.78, HBA 10, HBD 2, PSA 148.77, QED 0.1
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CNS(=O)(=O)c2ccc(F)cc2)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: CMKYCYOBCXIZPF-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 616.67, ALogP 1.46, HBA 10, HBD 3, PSA 172.82, QED 0.17
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: NXCSXUBVRRHHLE-XMMPIXPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 630.7, ALogP 1.81, HBA 10, HBD 2, PSA 164.03, QED 0.19
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC#N)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: NTDGKPHATDVYNT-CQSZACIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 373.41, ALogP 1.08, HBA 6, HBD 2, PSA 119.73, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cn(CCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: VPDOXKSDXTZFIX-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 461.49, ALogP 1.32, HBA 8, HBD 2, PSA 126.65, QED 0.36
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cn(CCOCCOCCOCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: ADDYZQRMSCIHFH-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 593.65, ALogP 1.37, HBA 11, HBD 2, PSA 154.34, QED 0.12
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cn(CCOCCOCCOCCOc2cccnc2F)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: WUGYYDAXBPEKAI-HHHXNRCGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 686.74, ALogP 2.01, HBA 13, HBD 2, PSA 176.46, QED 0.06
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCN=[N+]=[N-])[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: OPJBQWSZZMIIHX-CYBMUJFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.42, ALogP 1.53, HBA 6, HBD 2, PSA 144.7, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: MFOJAATVHNHXKB-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 457.53, ALogP 1.41, HBA 8, HBD 2, PSA 126.65, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(COCCOCCOCCOCCOCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: LTTRJMCJTUBEGF-AREMUKBSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 649.74, ALogP 1.06, HBA 13, HBD 2, PSA 172.8, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CCCCOc3cccnc3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ZXGBSFAKYZEOPJ-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 564.64, ALogP 2.44, HBA 10, HBD 2, PSA 148.77, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CNS(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SMKRBNFEFJZHAI-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 584.65, ALogP 1.13, HBA 10, HBD 3, PSA 172.82, QED 0.2
Compound (SMILES): CCc1nc2c(Cc3ccc(C(=O)NO)cc3)cccc2c(=O)n1CCc1ccccc1
InChIKey: HPCPCLJRBNRLLW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using 3-cyano-7-ethoxycoumarin as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.5, ALogP 3.91, HBA 5, HBD 2, PSA 84.22, QED 0.35
Compound (SMILES): Cc1nc2cccc(/C=C/C(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: KUKBDBQCXIHWRC-ZHACJKMWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in presence of Zn2+
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2ccc(/C=C/C(=O)NO)cc2c(=O)n1-c1ccccc1
InChIKey: JNOVVOHLHNGPOH-CSKARUKUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in presence of Zn2+
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1-c1ccccc1
InChIKey: MDTWRJDWPUJHKT-CSKARUKUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in presence of Zn2+
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2c(/C=C/C(=O)NO)cccc2c(=O)n1-c1ccccc1
InChIKey: STSNTVHQAOSMDW-ZHACJKMWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in presence of Zn2+
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1Cc1ccccc1
InChIKey: DROCPQHWNIUOQA-CSKARUKUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in presence of Zn2+
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 335.36, ALogP 2.27, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1
InChIKey: NVEBAMFLYZFKKW-CSKARUKUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using 3-cyano-7-ethoxycoumarin as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 2.47, HBA 5, HBD 2, PSA 84.22, QED 0.42
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1c[nH]c2ccccc12
InChIKey: PYZKRYQFSYSEQK-VQHVLOKHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in presence of Zn2+
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 388.43, ALogP 2.95, HBA 5, HBD 3, PSA 100.01, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc2c(=O)n(CCc3ccccc3)cnc2c1)NO
InChIKey: VAAWIYIVFTYJRI-VQHVLOKHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in presence of Zn2+
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 335.36, ALogP 2.16, HBA 5, HBD 2, PSA 84.22, QED 0.43
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1
InChIKey: AULBTEVAVDTQLP-PKNBQFBNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in presence of Zn2+
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 363.42, ALogP 2.72, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCCc1ccccc1
InChIKey: OSGSDDYIACXJCX-ACCUITESSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 377.44, ALogP 3.11, HBA 5, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc2c(=O)n(CCc3ccccc3)c(C3CC3)nc2c1)NO
InChIKey: KOGSPXQDGNAZKQ-YRNVUSSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 375.43, ALogP 3.04, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): CC(C)c1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1
InChIKey: SDVRJMHVMXPKQZ-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 377.44, ALogP 3.28, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccc(OC)cc1
InChIKey: DWWXXRKGLLUOGK-YRNVUSSQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.44, ALogP 2.73, HBA 6, HBD 2, PSA 93.45, QED 0.37
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccc(F)cc1
InChIKey: HKISHKJJYBCZQL-UXBLZVDNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 381.41, ALogP 2.86, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)c(F)cc2c(=O)n1CCc1ccccc1
InChIKey: RGKDACUEVSPDNA-CMDGGOBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.41, ALogP 2.86, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): CCc1nc2cc(F)c(/C=C/C(=O)NO)cc2c(=O)n1CCc1ccccc1
InChIKey: NAMOJMZBPJZNOD-CMDGGOBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.41, ALogP 2.86, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): CCc1nc2cc(Cl)c(/C=C/C(=O)NO)cc2c(=O)n1CCc1ccccc1
InChIKey: DRLAOVNZDDOIAG-CMDGGOBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 397.86, ALogP 3.37, HBA 5, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): CCc1nc2ccc(Cc3ccc(C(=O)NO)cc3)cc2c(=O)n1CCc1ccccc1
InChIKey: VLBQAJZSHGGUBQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.5, ALogP 3.91, HBA 5, HBD 2, PSA 84.22, QED 0.35
Compound (SMILES): CCc1nc2cc(Cc3ccc(C(=O)NO)cc3)ccc2c(=O)n1CCc1ccccc1
InChIKey: LQAXATZNWUNYBS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.5, ALogP 3.91, HBA 5, HBD 2, PSA 84.22, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3cccc(Cl)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: HXYWYEIVQXYQMP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 534.4, ALogP 6.04, HBA 4, HBD 2, PSA 102.83, QED 0.31
Compound (SMILES): Cc1cccc(-c2c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Cl)cc4)C3)c(=O)[nH]c3ccccc23)c1
InChIKey: IXXFFDFADBJDMH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.98, ALogP 5.7, HBA 4, HBD 2, PSA 102.83, QED 0.34
Compound (SMILES): COc1cccc(-c2c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Cl)cc4)C3)c(=O)[nH]c3ccccc23)c1
InChIKey: NTOHDRUSOCIMDE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 529.98, ALogP 5.4, HBA 5, HBD 2, PSA 112.06, QED 0.33
Compound (SMILES): N#Cc1cccc(-c2c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Cl)cc4)C3)c(=O)[nH]c3ccccc23)c1
InChIKey: VIIIZFWTBKUSHT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 524.96, ALogP 5.26, HBA 5, HBD 2, PSA 126.62, QED 0.36
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3cccc(C(F)(F)F)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: KKVYNTBAANIGJU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 567.95, ALogP 6.41, HBA 4, HBD 2, PSA 102.83, QED 0.28
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)c(F)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: NQUYDUPBPNGCMU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 552.39, ALogP 6.18, HBA 4, HBD 2, PSA 102.83, QED 0.3
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(F)c(Cl)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: UVQOTZGAWDPWLJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 552.39, ALogP 6.18, HBA 4, HBD 2, PSA 102.83, QED 0.3
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)c(Cl)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: ZNHDWKVKKNMZAJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 568.84, ALogP 6.7, HBA 4, HBD 2, PSA 102.83, QED 0.27
Compound (SMILES): C#CCN(C)CCCOc1cccc(NC(=O)c2ccccc2)c1
InChIKey: KVJZOCDOWYOLCZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) expressed in Sf9 cells using H3K4(me2) as substrate preincubated for 30 mins prior to substrate addition measured after 90 mins by horseradish peroxidase assay
Measurement: IC50 = 93100 nM (pChEMBL 4.03000020980835)
Descriptors: MW 322.41, ALogP 3.27, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): C#CCNCC(O)COc1ccc(-c2ccccc2)cc1
InChIKey: OJTAUEDXRDZJQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using kynuramine as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 281.36, ALogP 2.32, HBA 3, HBD 2, PSA 41.49, QED 0.6
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(F)c(F)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: YFVINFKRLLLEJX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 535.93, ALogP 5.67, HBA 4, HBD 2, PSA 102.83, QED 0.33
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3cc(F)cc(F)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: PPQVEABICSAGNP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 535.93, ALogP 5.67, HBA 4, HBD 2, PSA 102.83, QED 0.33
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3cc(Cl)cc(Cl)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: GUTCFCHIXFDARD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 568.84, ALogP 6.7, HBA 4, HBD 2, PSA 102.83, QED 0.27
Compound (SMILES): O=C(O)/C=C/C(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: YZCGJYOVAJDRRN-OUKQBFOZSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 576.83, ALogP 5.93, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)/C=C\C(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: YZCGJYOVAJDRRN-SEYXRHQNSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 576.83, ALogP 5.93, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: TUDQVMNYCDUOED-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 592.88, ALogP 6.54, HBA 4, HBD 2, PSA 102.83, QED 0.25
Compound (SMILES): O=C(O)/C=C/C(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: ZQRQLCVEOGQBJA-BUHFOSPRSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Inhibition of 5HT1E receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 576.83, ALogP 5.93, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)/C=C\C(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: ZQRQLCVEOGQBJA-YPKPFQOOSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 576.83, ALogP 5.93, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): COC(=O)/C=C/C(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: NJLVSCUZHDWYHC-CCEZHUSRSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 590.86, ALogP 6.02, HBA 5, HBD 1, PSA 91.83, QED 0.23
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: KMJLKDVCOPFOAS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 592.88, ALogP 6.54, HBA 4, HBD 2, PSA 102.83, QED 0.25
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: PPMYIELVJFYZKP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 558.98, ALogP 5.69, HBA 6, HBD 2, PSA 145.97, QED 0.21
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: FIZNNLVOEMTONA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 548.43, ALogP 6.43, HBA 4, HBD 2, PSA 102.83, QED 0.28
Compound (SMILES): NC(=O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: PWJXGUPGRGXAMY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 533.42, ALogP 5.45, HBA 4, HBD 2, PSA 108.62, QED 0.34
Compound (SMILES): O=C(O)CCCN1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: OZPRBKHEJARIRN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 520.42, ALogP 6.52, HBA 4, HBD 2, PSA 85.76, QED 0.29
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccc(Cl)cc1
InChIKey: PXQFOMCFQUXMBP-QHCPKHFHSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 534.4, ALogP 6.04, HBA 4, HBD 2, PSA 102.83, QED 0.31
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccc(Cl)cc1
InChIKey: PXQFOMCFQUXMBP-HSZRJFAPSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 534.4, ALogP 6.04, HBA 4, HBD 2, PSA 102.83, QED 0.31
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(F)cc1
InChIKey: WLUZUGLVCOSTIO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 517.94, ALogP 5.53, HBA 4, HBD 2, PSA 102.83, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: MDRXWWXBOZYQCX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 534.4, ALogP 6.04, HBA 4, HBD 2, PSA 102.83, QED 0.31
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: XMGDSIFIWYIZOF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 578.85, ALogP 6.15, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: KKQNHQAOBYZHFT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 544.95, ALogP 5.3, HBA 6, HBD 2, PSA 145.97, QED 0.24
Compound (SMILES): COC(=O)c1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CCC(=O)O)cc1
InChIKey: WIWFEQWFWKMJQZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 557.99, ALogP 5.18, HBA 6, HBD 2, PSA 129.13, QED 0.3
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(C(F)(F)F)cc1
InChIKey: JMLZANPUPVANFX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 567.95, ALogP 6.41, HBA 4, HBD 2, PSA 102.83, QED 0.28
Compound (SMILES): CN(C)c1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CCC(=O)O)cc1
InChIKey: OLORPKYJFYZVRR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 543.02, ALogP 5.46, HBA 5, HBD 2, PSA 106.07, QED 0.32
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc2c(c1)OCO2
InChIKey: VZNUOYMSWJHJRI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 543.96, ALogP 5.12, HBA 6, HBD 2, PSA 121.29, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: SOPHVPQRNMCHGC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 623.3, ALogP 6.26, HBA 4, HBD 2, PSA 102.83, QED 0.26
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: PCWORGSTILHPDB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 578.85, ALogP 6.15, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(F)cc1
InChIKey: GYEBBZMDOQJNMV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 562.4, ALogP 5.64, HBA 4, HBD 2, PSA 102.83, QED 0.32