lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: MZIDLDQPPBIKHJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.06, ALogP 6.58, HBA 3, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: CPLGYLJHIKGTTM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 503.09, ALogP 6.97, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FHBDDQZHQPRYJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 517.12, ALogP 7.36, HBA 3, HBD 3, PSA 69.81, QED 0.17
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: CANCFHBYJYSQSR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 531.14, ALogP 7.75, HBA 3, HBD 3, PSA 69.81, QED 0.15
Compound (SMILES): CN(CCCNC(=O)CCc1c[nH]c2ccccc12)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YIFIESCJSCAHBP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 497.69, ALogP 5.47, HBA 4, HBD 3, PSA 73.05, QED 0.23
Compound (SMILES): CN(CCCNC(=O)CCc1c[nH]c2ccccc12)CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: ZNDUXFVNQAAWFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 532.13, ALogP 6.12, HBA 4, HBD 3, PSA 73.05, QED 0.19
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
InChIKey: HPJKCIUCZWXJDR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by Lineweaver-Burke plot in presence of NADPH
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 285.31, ALogP 2.66, HBA 5, HBD 0, PSA 78.29, QED 0.74
Compound (SMILES): Clc1cccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)c1
InChIKey: UGFHIPBXIWJXNA-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 308.77, ALogP 4.05, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): Cn1nnc2ccc([C@H](c3ccc(Cl)cc3)n3cncn3)cc21
InChIKey: XLMPPFTZALNBFS-INIZCTEOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 324.77, ALogP 2.85, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1cc(Cl)ccc1-2
InChIKey: GBGCKWMSERCOAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.81, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: NCXBPZJQQSNIRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 489.83, ALogP 6.12, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): O=C(NN1CCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: KWQJLQKBGULBOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 0.004 nM (pChEMBL 11.399999618530273)
Descriptors: MW 475.81, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=C(NN1CCCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: REFKOFQJNBBJBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 0.001 nM (pChEMBL 12)
Descriptors: MW 503.86, ALogP 6.51, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): O=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: ADAVAHIZKNKQSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 488.85, ALogP 7.05, HBA 3, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): Nc1nc(N)c2c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: FIVQYIXYOHOMEF-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 441.44, ALogP 1.61, HBA 8, HBD 5, PSA 194.66, QED 0.31
Compound (SMILES): Nc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: LICPJBQGYLPBOC-AWEZNQCLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human recombinant thymidylate synthase
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 441.44, ALogP 1.06, HBA 6, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): CCC1(c2cccc(Cl)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: KOADPFCSOUEJBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.81, ALogP 5.01, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): CCC1(c2cccc(I)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: YUEDDVRGRFFUOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 429.26, ALogP 4.96, HBA 3, HBD 0, PSA 31.23, QED 0.54
Compound (SMILES): CCOc1cccc(C2(CC)Oc3ccccc3-n3cccc3C2=O)c1
InChIKey: RBEKIGIBHFBJFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 347.41, ALogP 4.76, HBA 4, HBD 0, PSA 40.46, QED 0.68
Compound (SMILES): CCC1(c2cccc(N)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VRVHEQNWLBEUTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 3.94, HBA 4, HBD 1, PSA 57.25, QED 0.73
Compound (SMILES): CCC1(c2ccc(I)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: BYQZTVBGDBOEAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y188L mutant
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 429.26, ALogP 4.96, HBA 3, HBD 0, PSA 31.23, QED 0.54
Compound (SMILES): CCC1(c2cccc(COc3ccccc3)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: HSVDJKGAHNIJBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 409.49, ALogP 5.94, HBA 4, HBD 0, PSA 40.46, QED 0.41
Compound (SMILES): C=C(C)CCOCc1ccc(C2(CC)Oc3ccccc3-n3cccc3C2=O)cc1
InChIKey: DUVFPCXHKKBYNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 5.84, HBA 4, HBD 0, PSA 40.46, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.[Cl-]
InChIKey: JADVWWSKYZXRGX-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]6-iodo-4'-dimethyaminofl avone from beta amyloid (1-42) protein aggregates
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 283.42, ALogP 3.77, HBA 2, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): CCC1(c2ccc(COc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VPJVIMRYVJNTLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.49, ALogP 5.94, HBA 4, HBD 0, PSA 40.46, QED 0.41
Compound (SMILES): CCC1(c2ccc(CNc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: JNJMKXNEZVZYHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 5.97, HBA 4, HBD 1, PSA 43.26, QED 0.44
Compound (SMILES): CCC1(c2ccc(COc3ccccc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: BFPHQLQGXWTHSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.93, ALogP 6.59, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): CCC1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: TWHRAFICIVSMBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.93, ALogP 6.59, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): CCC1(c2ccc(COc3ccccc3C(C)=O)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: XBKNQCODYLEAAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 451.52, ALogP 6.14, HBA 5, HBD 0, PSA 57.53, QED 0.33
Compound (SMILES): CCC1(c2ccc(CNc3cccc(F)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: IBPBIJYTXQTRFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.49, ALogP 6.11, HBA 4, HBD 1, PSA 43.26, QED 0.42
Compound (SMILES): CCC1(c2ccc(COc3cccnc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: FLQQONTUUBUFGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.47, ALogP 5.33, HBA 5, HBD 0, PSA 53.35, QED 0.45
Compound (SMILES): CCC1(c2ccc(Cn3ccsc3=N)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NZHCULGQZLNYML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.52, ALogP 4.75, HBA 6, HBD 1, PSA 60.01, QED 0.52
Compound (SMILES): CCC1(c2ccc(CCc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: YCAYBIHPNVWLEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 6.14, HBA 3, HBD 0, PSA 31.23, QED 0.4
Compound (SMILES): CCC1(c2cccc(Cl)c2)Cc2ccccc2-n2cccc2C1=O
InChIKey: BBHRXLPMHTVRTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.83, ALogP 5.22, HBA 2, HBD 0, PSA 22, QED 0.63
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIKey: XPOQHMRABVBWPR-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity towards L100I mutant HIV-1 reverse transcriptase (as per ref 10 in the article)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 315.68, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: LLAPFSUYQVWFDD-NSHDSACASA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.47, ALogP 1.63, HBA 8, HBD 6, PSA 197.31, QED 0.3
Compound (SMILES): Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)[nH]c(=O)c12
InChIKey: DGRMTNYOVDPDTP-NSHDSACASA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 445.46, ALogP 1.34, HBA 7, HBD 6, PSA 191.26, QED 0.3
Compound (SMILES): COc1ccc(CCNc2c(C(=O)OC(C)C)cnc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: JLAFLFSIZKEYGK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes in absence of GTP
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 493.01, ALogP 5.64, HBA 7, HBD 1, PSA 78.27, QED 0.23
Compound (SMILES): CCCNc1c(C(=O)OC)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: VJKTUFLYYTYXAH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.86, ALogP 4.02, HBA 6, HBD 1, PSA 69.04, QED 0.5
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCc1ccccc1
InChIKey: JPKVNXGYCSFLGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 420.9, ALogP 4.81, HBA 6, HBD 1, PSA 69.04, QED 0.34
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: ZMUFGWSRGANJQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.93, ALogP 4.85, HBA 6, HBD 1, PSA 69.04, QED 0.32
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(C)cc1
InChIKey: FFQHLGNJCHWFAD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.95, ALogP 5.16, HBA 6, HBD 1, PSA 69.04, QED 0.3
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(OC)cc1
InChIKey: IAZBIUQSFXFAEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes in absence of GTP
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 464.95, ALogP 4.86, HBA 7, HBD 1, PSA 78.27, QED 0.28
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(OC)cc1
InChIKey: NCFMXHDEOVEFEX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 478.98, ALogP 5.25, HBA 7, HBD 1, PSA 78.27, QED 0.25
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1F
InChIKey: PRMUEXGELGWCFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.94, ALogP 5.38, HBA 6, HBD 1, PSA 69.04, QED 0.26
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(F)cc1
InChIKey: SMFUZLCKIPKAPL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 466.94, ALogP 5.38, HBA 6, HBD 1, PSA 69.04, QED 0.26
Compound (SMILES): C=CC(=O)/C=C/c1ccccc1Cl
InChIKey: DIYSCNLXRVKMMK-BQYQJAHWSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase in presence of 50 uM GSSG substrate
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 192.65, ALogP 3.11, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(Cl)cc1
InChIKey: WGCPVOVIIPOPSY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 483.4, ALogP 5.9, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): CCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIKey: WHZALKOISDRHIT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.89, ALogP 4.55, HBA 6, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): CCCNc1c(C(=O)OCCC)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: WDOUIWVVHIIBTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.91, ALogP 4.8, HBA 6, HBD 1, PSA 69.04, QED 0.41
Compound (SMILES): CCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCCC1
InChIKey: VHYRCGIELIZFFK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 412.92, ALogP 4.58, HBA 6, HBD 0, PSA 60.25, QED 0.42
Compound (SMILES): CCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: RNNSPCFXKYKMIN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 462.98, ALogP 5.63, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIKey: NJHBCELTHBZYPJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 398.89, ALogP 4.55, HBA 6, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: WZNHLZHFIRHRJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 462.98, ALogP 5.63, HBA 6, HBD 1, PSA 69.04, QED 0.26
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4Cl)cnc3c12
InChIKey: GFRITIGCXFXWSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 391.28, ALogP 4.37, HBA 6, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): COc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cn1
InChIKey: LALUZJQFRGXURK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from mGluR1 in rat cerebellum membranes
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 353.41, ALogP 2.46, HBA 8, HBD 0, PSA 73.14, QED 0.56
Compound (SMILES): O=C1C=CC(=O)N1Cc1ccccc1
InChIKey: MKRBAPNEJMFMHU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 187.2, ALogP 1.11, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc5cn[nH]c5c4)cnc3c12
InChIKey: XQYCBNLGAYCTLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 362.42, ALogP 2.94, HBA 7, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): CCc1ccccc1-n1cnc2c(sc3nccc(N(C)C)c32)c1=O
InChIKey: UTRYCWQCSOJNAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CCc1cccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)c1
InChIKey: IIRGOGGQTCHRKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(Cc4ccccc4)cnc3c12
InChIKey: AVJJIBOWEKYOER-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.42, ALogP 3.12, HBA 6, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccccc4)cnc3c12
InChIKey: ADOZDJQXPOGXEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 322.39, ALogP 3.06, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): O=C1CSC(=S)N1
InChIKey: KIWUVOGUEXMXSV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 133.2, ALogP 0.13, HBA 3, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): CCCc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: BDERYSXUUIVLID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 364.47, ALogP 4.01, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CC(C)c1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: YPUQYQDIGYVJSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 364.47, ALogP 4.18, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C(C)(C)C)cc4)cnc3c12
InChIKey: JAMWASXNGUMPKR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 378.5, ALogP 4.36, HBA 6, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C5CC5)cc4)cnc3c12
InChIKey: KPZFXWLIJHOOKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 362.46, ALogP 3.94, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CC4)cnc3c12
InChIKey: JPVQCDSYIVAGIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.36, ALogP 2.41, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCC4)cnc3c12
InChIKey: FDZNYNFSJCNPJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 300.39, ALogP 2.8, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCC4)cnc3c12
InChIKey: MMRMVRSHKXWBQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 314.41, ALogP 3.19, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCCC4)cnc3c12
InChIKey: XGWUUIBWCCASNG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.44, ALogP 3.58, HBA 6, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): CC1CCCCC1n1cnc2c(sc3nccc(N(C)C)c32)c1=O
InChIKey: DJZFVYFKKWLWNN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.47, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CC1CCCC(n2cnc3c(sc4nccc(N(C)C)c43)c2=O)C1
InChIKey: ZAFIKJPXKKFWNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 342.47, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CC1CCC(n2cnc3c(sc4nccc(N(C)C)c43)c2=O)CC1
InChIKey: YYVZSQMPPRXPRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.47, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCCCC4)cnc3c12
InChIKey: WOADNNTWYZOWNV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 342.47, ALogP 3.97, HBA 6, HBD 0, PSA 51.02, QED 0.66
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCCCCC4)cnc3c12
InChIKey: FVEOBLKOMQNQJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 356.5, ALogP 4.36, HBA 6, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C45CC6CC(CC(C6)C4)C5)cnc3c12
InChIKey: AKQCXZGTHURUGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 380.52, ALogP 4, HBA 6, HBD 0, PSA 51.02, QED 0.67
Compound (SMILES): CCC(CC)n1cnc2c(sc3nccc(N(C)C)c32)c1=O
InChIKey: FRCKBMVHIZYZOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 316.43, ALogP 3.43, HBA 6, HBD 0, PSA 51.02, QED 0.74
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(CC4CCCC4)cnc3c12
InChIKey: PQUPYDFGJIHRPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 328.44, ALogP 3.26, HBA 6, HBD 0, PSA 51.02, QED 0.74
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(CC4CCCCC4)cnc3c12
InChIKey: LVNUFYJVKSJAJM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 342.47, ALogP 3.65, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CCc1ccc(-n2c(C)nc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: GRTPVLUWVUWRRC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 364.47, ALogP 3.93, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccccc4O)cnc3c12
InChIKey: NDRXDYBNXCRHJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 338.39, ALogP 2.77, HBA 7, HBD 1, PSA 71.25, QED 0.61
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12
InChIKey: BHOLPZFHFOLKCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 340.38, ALogP 3.2, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: PCDABTQQAJSLPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.84, ALogP 3.71, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: LDFBJCFKLBQRJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.29, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): O=C1C=CC(=O)N1
InChIKey: PEEHTFAAVSWFBL-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 97.07, ALogP -0.8, HBA 2, HBD 1, PSA 46.17, QED 0.4
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C(F)(F)F)cc4)cnc3c12
InChIKey: BHDZUAZIRRYQON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from mGluR1 in rat cerebellum membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.39, ALogP 4.08, HBA 6, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)c(C)c1
InChIKey: OIFRIFPZTMMMSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from mGluR1 in rat cerebellum membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.45, ALogP 3.68, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): Cc1ccc(O)c(N)c1
InChIKey: ZMXYNJXDULEQCK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 123.15, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(O)cc1
InChIKey: DIRCLGLKRZLKHG-UHFFFAOYSA-N
Target: Delta carbonic anhydrase (SINGLE PROTEIN), Conticribra weissflogii
UniProt: Q5U9J1
Assay: Inhibition of Thalassiosira weissflogii delta carbonic anhydrase preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 173.19, ALogP 0.04, HBA 3, HBD 2, PSA 80.39, QED 0.63
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)CC)c43)c2=O)cc1
InChIKey: IPMMMSQQYJZTAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 364.47, ALogP 4.01, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)CCOC)c43)c2=O)cc1
InChIKey: ITQCYVNOJRCWRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 394.5, ALogP 3.64, HBA 7, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N5CCC5)c43)c2=O)cc1
InChIKey: FDIVPHCBJYDOLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 112.98 nM (pChEMBL 6.949999809265137)
Descriptors: MW 362.46, ALogP 3.77, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NC5CC5)c43)c2=O)cc1
InChIKey: KZZRMKCDXGJHJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 41.02 nM (pChEMBL 7.389999866485596)
Descriptors: MW 362.46, ALogP 4.13, HBA 6, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NCC#N)c43)c2=O)cc1
InChIKey: MYPJFABQXKXTLU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 361.43, ALogP 3.49, HBA 7, HBD 1, PSA 83.6, QED 0.56
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NCC(F)(F)F)c43)c2=O)cc1
InChIKey: HVNDCFLLFFZJIK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 404.42, ALogP 4.53, HBA 6, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NC)c43)c2=O)cc1
InChIKey: VQAOBNKKATVAHJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 97.95 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.42, ALogP 3.6, HBA 6, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc([N+](C)(C)[O-])c43)c2=O)cc1
InChIKey: FJYPFLTUEXXIGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 306.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.45, ALogP 3.62, HBA 6, HBD 0, PSA 70.84, QED 0.41
Compound (SMILES): Oc1ccc(Oc2ccccc2)cc1
InChIKey: ZSBDGXGICLIJGD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 186.21, ALogP 3.18, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): CN(C)c1cccc(O)c1
InChIKey: MESJRHHDBDCQTH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 137.18, ALogP 1.46, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
InChIKey: FCGKUUOTWLWJHE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 3.9, HBA 3, HBD 1, PSA 63.37, QED 0.61
Compound (SMILES): CCc1ccc(-n2c(CC)nc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: GTWDLILEKFSCOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.5, ALogP 4.19, HBA 6, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CCCCc1nc2c(sc3nccc(N(C)C)c32)c(=O)n1-c1ccc(CC)cc1
InChIKey: VYUFFNORDHWOJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 406.56, ALogP 4.97, HBA 6, HBD 0, PSA 51.02, QED 0.45
Compound (SMILES): N=C(N)NN
InChIKey: HAMNKKUPIHEESI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Tested to inhibit the conversion of [3H]L-arginine to [3H]L-citrulline catalyzed by inducible NOS from mouse macrophage J774 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 74.09, ALogP -1.66, HBA 2, HBD 4, PSA 87.92, QED 0.12
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccc(CN6CCOCC6)cc5)c4)n[nH]c2-3)CC1
InChIKey: XFSWVFWSCPXANG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 579.77, ALogP 4.72, HBA 7, HBD 1, PSA 56.86, QED 0.28
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: JPKSISIJPSXDLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.64, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.36
Compound (SMILES): NC(=O)N1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: PHARFBJIMJNWJK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 509.64, ALogP 4.34, HBA 5, HBD 2, PSA 87.48, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1=O
InChIKey: SRMUFZVEAUTYTO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.62, ALogP 4.41, HBA 5, HBD 1, PSA 61.46, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)C(=O)C1
InChIKey: ZEIWUNUWVFDQSR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.62, ALogP 4.41, HBA 5, HBD 1, PSA 61.46, QED 0.37
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: DHIIDVRCCRSUHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 494.62, ALogP 4.53, HBA 5, HBD 1, PSA 61.46, QED 0.37
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCSC4)ccc2-3)cs1)COc1ccccc1
InChIKey: TZPYWYLKGBZDHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.64, ALogP 5.65, HBA 5, HBD 1, PSA 41.15, QED 0.34
Compound (SMILES): CCCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: UGWHGJOPTDAWEZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.59, ALogP 4.61, HBA 4, HBD 1, PSA 35.16, QED 0.49
Compound (SMILES): COCCOc1ccc2c(c1)Cc1c(-c3csc(C#CCOc4ccccc4)c3)n[nH]c1-2
InChIKey: CTPJMBYPSFIMAN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.54, ALogP 5.17, HBA 5, HBD 1, PSA 56.37, QED 0.28
Compound (SMILES): CN(C)C(=O)COc1ccc2c(c1)Cc1c(-c3csc(C#CCOc4ccccc4)c3)n[nH]c1-2
InChIKey: JXRNOMQKAQYKAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.57, ALogP 4.61, HBA 5, HBD 1, PSA 67.45, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCCO)c4)n[nH]c2-3)CC1
InChIKey: VCMXVHQEQPEFNQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.57, ALogP 3.19, HBA 5, HBD 2, PSA 55.39, QED 0.5
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cccn4)ccc2-3)cs1)COc1ccccc1
InChIKey: VAPFCCHAGLSDMP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.55, ALogP 5.38, HBA 5, HBD 1, PSA 55.73, QED 0.36
Compound (SMILES): COCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: DIPDQCKJSSRYPV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 418.57, ALogP 3.45, HBA 5, HBD 1, PSA 44.39, QED 0.52
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: IKQDNABGYXYVTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 494.66, ALogP 5.28, HBA 5, HBD 1, PSA 44.39, QED 0.26
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4ccnn4)ccc2-3)cs1)COc1ccccc1
InChIKey: IVERCIRCDDKTSO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.54, ALogP 4.78, HBA 6, HBD 1, PSA 68.62, QED 0.38
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1)COc1ccccc1
InChIKey: FYAAXXKZZZOCHM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.54, ALogP 4.78, HBA 6, HBD 1, PSA 68.62, QED 0.38