lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1
InChIKey: VEWBFNJDWKCEPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 894.6 nM (pChEMBL 6.050000190734863)
Descriptors: MW 514.28, ALogP 6.11, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1
InChIKey: XKHUPGMHSOHXQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 704.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 528.3, ALogP 6.5, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CN1C(=O)C(OCc2ccc(C(=N)N)cc2)Oc2cc(C(=O)N[C@@H](CC(=O)O)c3ccccc3)ccc21
InChIKey: YNSWFYMVCYAQAR-SVQMELKDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 502.53, ALogP 2.81, HBA 6, HBD 4, PSA 155.04, QED 0.26
Compound (SMILES): CCOC(=O)C(C(=O)Nc1ccc2c(c1)OC(OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1
InChIKey: ICIKGKFLXMVVPA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 516.55, ALogP 3.15, HBA 7, HBD 3, PSA 144.04, QED 0.17
Compound (SMILES): CCOC(=O)CN(C(=O)c1ccc2c(c1)OC(OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1
InChIKey: ZAFQXFCKRWUKCR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 516.55, ALogP 3.08, HBA 7, HBD 2, PSA 135.25, QED 0.25
Compound (SMILES): C[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNC(=O)[C@H](C)N)ccc1C2=O
InChIKey: SZSWGVXMRUNYRZ-KBPBESRZSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 522.56, ALogP 0.05, HBA 8, HBD 6, PSA 202.58, QED 0.21
Compound (SMILES): NCCCC[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNC(=O)[C@@H](N)CCCCN)ccc1C2=O
InChIKey: VUAYLJKSSVEPRW-UIOOFZCWSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 636.75, ALogP 0.26, HBA 10, HBD 8, PSA 254.62, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNC(=O)[C@@H](N)CCCNC(=N)N)ccc1C2=O
InChIKey: JPLUTSOEDBHITH-ZEQRLZLVSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 692.78, ALogP -1.47, HBA 10, HBD 12, PSA 326.38, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNC(=O)[C@@H](N)[C@@H](C)CC)ccc1C2=O
InChIKey: UMAFERSFIRHCQL-LZDLRQINSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 606.72, ALogP 2.1, HBA 8, HBD 6, PSA 202.58, QED 0.16
Compound (SMILES): NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCN)cc1C2=O
InChIKey: QAHBZKCVWWILDA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.4, ALogP -0.16, HBA 6, HBD 4, PSA 144.38, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)Cc3ccccc3)cc1C2=O
InChIKey: DSEYICFZDIKJDX-ACHIHNKUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 674.76, ALogP 1.29, HBA 8, HBD 6, PSA 202.58, QED 0.09
Compound (SMILES): C[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@H](C)N)cc1C2=O
InChIKey: RGCSODPZDDDMAC-KBPBESRZSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 522.56, ALogP -1.15, HBA 8, HBD 6, PSA 202.58, QED 0.18
Compound (SMILES): NCCCC[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)CCCCN)cc1C2=O
InChIKey: WDBIIHTWBGAPNE-UIOOFZCWSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 636.75, ALogP -0.93, HBA 10, HBD 8, PSA 254.62, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)CCCNC(=N)N)cc1C2=O
InChIKey: QVYRCXMPGSOIMQ-ZEQRLZLVSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 692.78, ALogP -2.66, HBA 10, HBD 12, PSA 326.38, QED 0.04
Compound (SMILES): NCC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)CN)cc1C2=O
InChIKey: RZXXZXPUQKDFOC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 494.51, ALogP -1.93, HBA 8, HBD 6, PSA 202.58, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)[C@@H](C)CC)cc1C2=O
InChIKey: PSCJOMLEFYDDBP-JZWJADFXSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 606.72, ALogP 0.9, HBA 8, HBD 6, PSA 202.58, QED 0.15
Compound (SMILES): CC(C)C[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)CC(C)C)cc1C2=O
InChIKey: FMIKNZPCJDBVEE-UIOOFZCWSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 606.72, ALogP 0.9, HBA 8, HBD 6, PSA 202.58, QED 0.15
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)[C@@H](C)O)cc1C2=O
InChIKey: GUUFAZKQBOAQJL-WRMVBYCNSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 582.61, ALogP -2.43, HBA 10, HBD 8, PSA 243.04, QED 0.1
Compound (SMILES): CC12CC3CC(C)(C1)CC(c1cc(-c4ccc(/C=C/C(=O)O)cc4Cl)ccc1O)(C3)C2
InChIKey: DIXYWCRPNNUEHU-XBXARRHUSA-N
Target: Nuclear receptor subfamily 0 group B member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15466
Assay: Displacement of [5,5'-3H2]AHPN from human recombinant GST-SHP by liquid scintillation counting relative to 3-Cl-AHPC
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.98, ALogP 7.06, HBA 2, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): CCC(CC)(CC)c1cc(-c2ccc(/C=C/C(=O)O)cc2Cl)ccc1O
InChIKey: APBISRKAAZZLPB-XYOKQWHBSA-N
Target: Nuclear receptor subfamily 0 group B member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15466
Assay: Displacement of [5,5'-3H2]AHPN from human recombinant GST-SHP by liquid scintillation counting relative to 3-Cl-AHPC
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.89, ALogP 6.28, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[K+]
InChIKey: IFUKBHBISRAZTF-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.42, ALogP 0.91, HBA 9, HBD 3, PSA 152.24, QED 0.51
Compound (SMILES): COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5ccc(OC)c(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: DNLNFXITFOQXRI-RUZDIDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 in human liver microsomes using BFC as a substrate
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 566.1, ALogP 4.86, HBA 7, HBD 4, PSA 115.5, QED 0.22
Compound (SMILES): COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(CCCF)CC4)cc3[nH]2)cc1Cl
InChIKey: VSPZMUAUSBZZJK-RUZDIDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 in human liver microsomes using BFC as a substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 568.09, ALogP 5.57, HBA 6, HBD 4, PSA 106.27, QED 0.2
Compound (SMILES): Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIKey: QOTMLIIRYJJNCS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 in human liver microsomes using BFC as a substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.99, ALogP 4, HBA 6, HBD 3, PSA 94.63, QED 0.4
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C(C)C)C1=O
InChIKey: SUZIFVSOOKUPKE-PVHODMMVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 1862 nM (pChEMBL 5.730000019073486)
Descriptors: MW 518.63, ALogP 2.9, HBA 4, HBD 2, PSA 95.74, QED 0.48
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(C)=O
InChIKey: HJSDVHQHZYTQEH-ULNSLHSMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 560.67, ALogP 3.22, HBA 4, HBD 2, PSA 98.82, QED 0.4
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C(C)(C)C
InChIKey: SCWYPKQWJXXMFD-NGDRWEMDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 602.75, ALogP 4.25, HBA 4, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)COC
InChIKey: VTKKYXSRNMKYHV-ULNSLHSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 590.7, ALogP 2.85, HBA 5, HBD 2, PSA 108.05, QED 0.34
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCC(=O)N1
InChIKey: NSBYFZXDVSHNEF-WDSZSSPESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 629.73, ALogP 2.48, HBA 5, HBD 3, PSA 127.92, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cscn1
InChIKey: NOMHNUFAKKUFFP-GGCFSWKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 629.76, ALogP 3.97, HBA 6, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccncc1
InChIKey: BKDGLTMSFYSIAO-RTOKGZNSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 623.73, ALogP 3.91, HBA 5, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1
InChIKey: NVXVBSBXBTZZNU-RTOKGZNSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 623.73, ALogP 3.91, HBA 5, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccccn1
InChIKey: BUTABXHVJVEFTF-RTOKGZNSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 623.73, ALogP 3.91, HBA 5, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C(C)(C)N
InChIKey: RDQOUEKWQGRDRJ-ULNSLHSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 603.74, ALogP 2.94, HBA 5, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CC1
InChIKey: GEDCOLLODBJRNS-ULNSLHSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 601.72, ALogP 2.69, HBA 5, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CCC1
InChIKey: DUSMRMPLECSLRG-NGDRWEMDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 615.75, ALogP 3.08, HBA 5, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CCCC1
InChIKey: WOWDZBDFXRWMIV-AYQJTBPPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 629.78, ALogP 3.47, HBA 5, HBD 3, PSA 124.84, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)CNC
InChIKey: JICSVJQEGDFDBH-ULNSLHSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 589.71, ALogP 2.42, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)NC
InChIKey: AHYGIWNTGDKMRR-SUAIOLNFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 603.74, ALogP 2.81, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1
InChIKey: RQHOEQDAYOKRHG-JVVMDBNWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 615.75, ALogP 2.96, HBA 5, HBD 3, PSA 110.85, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H]1CCCCN1
InChIKey: DEMSFZJYAYNEHZ-ZRTHHSRSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 629.78, ALogP 3.35, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCNCC1
InChIKey: DZBWWVGXDVRUHV-RTOKGZNSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 629.78, ALogP 3.2, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: SYYCZXDFWBANLC-WLPVSNDTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 677.82, ALogP 3.92, HBA 5, HBD 3, PSA 110.85, QED 0.22
Compound (SMILES): CNC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZMOPTLXEYOVARP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [125I]HEAT from adrenergic alpha2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 463.02, ALogP 4.75, HBA 3, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1
InChIKey: OGXCCWPSBAOWEN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 335.82, ALogP 3.54, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: FHERKDAGTCJXFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.83, ALogP 6, HBA 5, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: GMJBSGFSLCGHEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 2156.1 nM (pChEMBL 5.670000076293945)
Descriptors: MW 483.85, ALogP 6.39, HBA 5, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NCCCC)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: RYCHPZDRERWDKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 637.7 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.48, ALogP 7.29, HBA 4, HBD 1, PSA 46.92, QED 0.27
Compound (SMILES): CCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: JZTVVSVXEDLCTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 2214 nM (pChEMBL 5.659999847412109)
Descriptors: MW 501.48, ALogP 6.5, HBA 5, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): COc1ccc2cc(CNCCOCCOCCNCc3ccc4cc(OC)ccc4c3)ccc2c1.Cl
InChIKey: GZCBAGOWAQOFFP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19060 nM (pChEMBL 4.71999979019165)
Descriptors: MW 488.63, ALogP 4.92, HBA 6, HBD 2, PSA 60.98, QED 0.23
Compound (SMILES): CN1C(=O)C(OCc2ccc(C(=N)N)cc2)Oc2cc(C(=O)N(CC(=O)O)c3ccccc3)ccc21
InChIKey: VFLMZJNMYXEIDM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 488.5, ALogP 2.6, HBA 6, HBD 3, PSA 146.25, QED 0.33
Compound (SMILES): CN1C(=O)C(OCc2ccc(C(=N)N)cc2)Oc2cc(C(=O)Nc3ccccc3)ccc21
InChIKey: DKLZMGFTGWKNCD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 31600 nM (pChEMBL 4.5)
Descriptors: MW 430.46, ALogP 3.12, HBA 5, HBD 3, PSA 117.74, QED 0.41
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RYOHTLPDVCSHSF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 502.62, ALogP 4.21, HBA 7, HBD 2, PSA 101.11, QED 0.24
Compound (SMILES): N[C@@H](CO)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)CO)cc1C2=O
InChIKey: FKUCNYBNODAXOI-PMACEKPBSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 554.56, ALogP -3.21, HBA 10, HBD 8, PSA 243.04, QED 0.1
Compound (SMILES): NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCN)ccc1C2=O
InChIKey: XWKZROLIICGBRP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 380.4, ALogP -0.16, HBA 6, HBD 4, PSA 144.38, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)Cc3ccccc3)ccc1C2=O
InChIKey: RZXMTGNUPIZJCL-ACHIHNKUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 674.76, ALogP 1.29, HBA 8, HBD 6, PSA 202.58, QED 0.09
Compound (SMILES): C[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@H](C)N)ccc1C2=O
InChIKey: DLNUBDODGHPUFZ-KBPBESRZSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 522.56, ALogP -1.15, HBA 8, HBD 6, PSA 202.58, QED 0.18
Compound (SMILES): NCCCC[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)CCCCN)ccc1C2=O
InChIKey: DUOFBYMNESGALY-UIOOFZCWSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 636.75, ALogP -0.93, HBA 10, HBD 8, PSA 254.62, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)CCCNC(=N)N)ccc1C2=O
InChIKey: LWHMZXKSXOZJTB-ZEQRLZLVSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 692.78, ALogP -2.66, HBA 10, HBD 12, PSA 326.38, QED 0.04
Compound (SMILES): NCC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)CN)ccc1C2=O
InChIKey: UACGXWNPXOERHI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 494.51, ALogP -1.93, HBA 8, HBD 6, PSA 202.58, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)[C@@H](C)CC)ccc1C2=O
InChIKey: BKXTZIPOBQHMPO-JZWJADFXSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 606.72, ALogP 0.9, HBA 8, HBD 6, PSA 202.58, QED 0.15
Compound (SMILES): CC(C)C[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)CC(C)C)ccc1C2=O
InChIKey: LNZTYEDKYGXILC-UIOOFZCWSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 606.72, ALogP 0.9, HBA 8, HBD 6, PSA 202.58, QED 0.15
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)[C@@H](C)O)ccc1C2=O
InChIKey: FLFVCOYRMLTFJO-WRMVBYCNSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 582.61, ALogP -2.43, HBA 10, HBD 8, PSA 243.04, QED 0.1
Compound (SMILES): COc1cc2nccc(Oc3ccc4nc(NC(=O)Cc5ccccc5)sc4c3)c2cc1OC
InChIKey: YZENPKZLUFXKQO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.54, ALogP 5.84, HBA 7, HBD 1, PSA 82.57, QED 0.32
Compound (SMILES): Cc1cc(C2CCN(CCO)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIKey: JPXZSYDJAAJFSV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 in human liver microsomes using BFC as a substrate
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 496.02, ALogP 3.36, HBA 7, HBD 4, PSA 114.86, QED 0.3
Compound (SMILES): COCCN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: SVKIVWVOFVHFNK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 in human liver microsomes using BFC as a substrate
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 510.04, ALogP 4.01, HBA 7, HBD 3, PSA 103.86, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: GEFDXUZHLNJUMR-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.36, ALogP 2.94, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)c(F)c1
InChIKey: UCXVWSLYCNDBKX-AWEZNQCLSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.35, ALogP 3.08, HBA 5, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1F
InChIKey: YINRLTHGJXRNBU-ZDUSSCGKSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 451.35, ALogP 3.08, HBA 5, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): Cc1cc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)ccc1NS(C)(=O)=O
InChIKey: VWBZRYYMWZMKLF-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447.38, ALogP 3.25, HBA 5, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)c1
InChIKey: JBMYYJHKNSMSBI-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 433.36, ALogP 2.94, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: QLRJEVFZKALGGN-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 568.48, ALogP 4.76, HBA 7, HBD 2, PSA 122.01, QED 0.23
Compound (SMILES): CC(=O)Oc1ccccc1CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: ICGMXFMKPZAOOG-QHCPKHFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 581.52, ALogP 4.77, HBA 7, HBD 2, PSA 105.17, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccn2)cc1
InChIKey: FLRJZLPYUIALNM-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 524.47, ALogP 4.24, HBA 6, HBD 2, PSA 91.76, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccnc2)cc1
InChIKey: NYLLWWYSSORDHQ-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 524.47, ALogP 4.24, HBA 6, HBD 2, PSA 91.76, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1
InChIKey: CGABCYQENPATFM-IBGZPJMESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 495.43, ALogP 4.37, HBA 5, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2nccs2)cc1
InChIKey: PEOOSIUFRFKSNU-SFHVURJKSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 530.5, ALogP 4.31, HBA 7, HBD 2, PSA 91.76, QED 0.36
Compound (SMILES): CCS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: GFIJHVGFTSZYNN-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 447.38, ALogP 3.33, HBA 5, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: XXZLVJMAUMGPGX-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 461.41, ALogP 3.72, HBA 5, HBD 3, PSA 87.66, QED 0.42
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: CHTXLSMNXXPBKV-SFHVURJKSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 475.44, ALogP 4.11, HBA 5, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: IMPYFKXRLAUPNN-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 397.3, ALogP 3.52, HBA 4, HBD 3, PSA 70.59, QED 0.57
Compound (SMILES): O=C(Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1)C(Cl)Cl
InChIKey: HEWSDMROHPSYLO-AWEZNQCLSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 466.19, ALogP 4.31, HBA 4, HBD 3, PSA 70.59, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccccc2)CCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: KGYUZAOOROFJAD-QHCPKHFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 537.51, ALogP 4.89, HBA 5, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)CCc2ccccc2O)cc1
InChIKey: MNUAQQOOGCDTIQ-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 553.51, ALogP 4.6, HBA 6, HBD 3, PSA 99.1, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: GEFDXUZHLNJUMR-OAHLLOKOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 433.36, ALogP 2.94, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: BQBSHJUQVIWEFM-MRXNPFEDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.38, ALogP 3.28, HBA 5, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): O=C(Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1)C(Cl)(Cl)Cl
InChIKey: UGUJDVLOQFWGMK-AWEZNQCLSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 500.64, ALogP 4.87, HBA 4, HBD 3, PSA 70.59, QED 0.34
Compound (SMILES): CN(c1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1)S(C)(=O)=O
InChIKey: BXRRWRIPASPDBG-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 447.38, ALogP 2.96, HBA 5, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: JWEPJKHYSIKQNJ-AWEZNQCLSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 385.25, ALogP 3.47, HBA 5, HBD 2, PSA 84.63, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccccc1OC[C@@H](O)CNCCc1ccc(Cl)c(Cl)c1
InChIKey: BMURNNVCEDFRDD-AWEZNQCLSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 433.36, ALogP 2.94, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccccc2Cl)cc1
InChIKey: MGRXMFUTVSKTHL-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 398.91, ALogP 2.28, HBA 5, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@H](O)CN(CCO)CCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: CYNFCGYKMNBNLR-QGZVFWFLSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 477.41, ALogP 2.64, HBA 6, HBD 3, PSA 99.1, QED 0.43
Compound (SMILES): CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: NHYMWKHINJIWJL-LJQANCHMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.47, ALogP 4.45, HBA 5, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2O)cc1
InChIKey: PVNKTEVKLYEYIV-OAQYLSRUSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 539.48, ALogP 4.56, HBA 6, HBD 3, PSA 99.1, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(O)c2)cc1
InChIKey: GCGKFTIWTCUWFE-JOCHJYFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 539.48, ALogP 4.56, HBA 6, HBD 3, PSA 99.1, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2cccc(Cl)c2)cc1
InChIKey: ISRFSXSQTMAGNG-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.91, ALogP 2.28, HBA 5, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)cc2)cc1
InChIKey: VMIBLDKZGHZFMI-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 398.91, ALogP 2.28, HBA 5, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)cc2Cl)cc1
InChIKey: VKPDHQFZPQOSNF-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 2317 nM (pChEMBL 5.630000114440918)
Descriptors: MW 433.36, ALogP 2.94, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(F)c(Cl)c2)cc1
InChIKey: YYEMANFYGAKRHV-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.9, ALogP 2.42, HBA 5, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(F)c2)cc1
InChIKey: HTPCWPVYNDSILH-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 416.9, ALogP 2.42, HBA 5, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1
InChIKey: GPTQJKRCZSLCPD-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.03, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccccc2F)cc1
InChIKey: VCOOEYPSADALRU-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 382.46, ALogP 1.77, HBA 5, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2cccc(F)c2)cc1
InChIKey: KOUBSKOINXGPDQ-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 382.46, ALogP 1.77, HBA 5, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(F)cc2)cc1
InChIKey: UIYAXTSPCMGFJE-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 382.46, ALogP 1.77, HBA 5, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(F)c(F)c2)cc1
InChIKey: MKOGVIYZVVVIRD-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 400.45, ALogP 1.91, HBA 5, HBD 3, PSA 87.66, QED 0.53