lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H]2CCN(c3nc(NCCc4cccc5ccccc45)nc(N[C@H]4CCCCNC4=O)n3)C2)cc1F
InChIKey: NMCKQHPCFWENLV-YWEHKCAJSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 632.77, ALogP 3.76, HBA 9, HBD 4, PSA 141.24, QED 0.21
Compound (SMILES): COc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: LGISUBWRYJNHFI-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase expressed in IMR32 cell membranes using MBPC-125 Swedish as substrate assessed as inhibition of amyloid beta40 production after 2 hrs by ELISA
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 424.95, ALogP 3.44, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): C[C@@](CCn1cc(-c2cccc(Cl)c2Cl)nn1)(C(=O)NO)S(C)(=O)=O
InChIKey: UIJWTGZZLINWHO-CQSZACIVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 407.28, ALogP 1.95, HBA 7, HBD 2, PSA 114.18, QED 0.56
Compound (SMILES): COc1ccc(-c2cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)nn2)c(Cl)c1
InChIKey: HLRBMENBARUJAY-OAHLLOKOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 402.86, ALogP 1.31, HBA 8, HBD 2, PSA 123.41, QED 0.53
Compound (SMILES): C[C@@](CCn1cc(-c2cccc(F)c2F)nn1)(C(=O)NO)S(C)(=O)=O
InChIKey: XCJCGAILNBTULO-CQSZACIVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 8.08 nM (pChEMBL 8.09000015258789)
Descriptors: MW 374.37, ALogP 0.92, HBA 7, HBD 2, PSA 114.18, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)no2)c(F)c1
InChIKey: JAZICKKQBWPPLG-MRXNPFEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 386.4, ALogP 1.73, HBA 7, HBD 2, PSA 118.73, QED 0.55
Compound (SMILES): CC(CCc1cc(-c2cccc(Cl)c2Cl)on1)(C(=O)NO)S(C)(=O)=O
InChIKey: CVXUCGSXHDPRDD-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 407.28, ALogP 2.89, HBA 6, HBD 2, PSA 109.5, QED 0.56
Compound (SMILES): CC(CCc1cc(-c2cccc(F)c2)on1)(C(=O)NO)S(C)(=O)=O
InChIKey: HCAKSFLTMKRPJR-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 356.38, ALogP 1.72, HBA 6, HBD 2, PSA 109.5, QED 0.6
Compound (SMILES): CC(CCc1cc(-c2ccccc2F)on1)(C(=O)NO)S(C)(=O)=O
InChIKey: SIUYFAFARGZKKQ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 8.31 nM (pChEMBL 8.079999923706055)
Descriptors: MW 356.38, ALogP 1.72, HBA 6, HBD 2, PSA 109.5, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(CCC(C)(C(=O)NO)S(C)(=O)=O)on2)cc1
InChIKey: OMCCRZYPUNCTEJ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 352.41, ALogP 1.89, HBA 6, HBD 2, PSA 109.5, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)on2)c(F)c1
InChIKey: DJLDAJVHUGRNKZ-MRXNPFEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 386.4, ALogP 1.73, HBA 7, HBD 2, PSA 118.73, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)on2)c1F
InChIKey: NXOTUZBMBWOEIM-MRXNPFEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 386.4, ALogP 1.73, HBA 7, HBD 2, PSA 118.73, QED 0.55
Compound (SMILES): CC(CCc1cc(-c2cccc(F)c2F)no1)(C(=O)NO)S(C)(=O)=O
InChIKey: UXZJOVOZTJESLL-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 374.37, ALogP 1.86, HBA 6, HBD 2, PSA 109.5, QED 0.59
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC2CCOCC2)CC1
InChIKey: VQCGLGMTXRSPOQ-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 551.76, ALogP 4.45, HBA 7, HBD 1, PSA 98.56, QED 0.47
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CN2CCOC2=O)CC1
InChIKey: IFHNDUBHVVVGSX-LJQANCHMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 562.14, ALogP 3.87, HBA 7, HBD 1, PSA 95.08, QED 0.44
Compound (SMILES): CNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIKey: JVBGFQFFBPVDIF-QGZVFWFLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 492.09, ALogP 4.23, HBA 5, HBD 2, PSA 77.57, QED 0.54
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)N(C)C)CC1
InChIKey: UNRRILBYCRANNY-GOSISDBHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 506.12, ALogP 4.57, HBA 5, HBD 1, PSA 68.78, QED 0.53
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NO)CC1
InChIKey: YKXXIIVYICOTPX-MRXNPFEDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 494.06, ALogP 3.99, HBA 6, HBD 3, PSA 97.8, QED 0.29
Compound (SMILES): CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIKey: AOXSXQRGGNJIMQ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO cells by automated patch clamp assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 508.09, ALogP 4.16, HBA 6, HBD 2, PSA 86.8, QED 0.39
Compound (SMILES): CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1
InChIKey: KDARXVILVONBOM-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO cells by automated patch clamp assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 528.51, ALogP 4.5, HBA 6, HBD 2, PSA 86.8, QED 0.37
Compound (SMILES): CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C(=O)NC(C)C)nc2C)CC1
InChIKey: UKQKNLSWCMOIOV-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO cells by automated patch clamp assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 558.75, ALogP 3.64, HBA 7, HBD 3, PSA 115.9, QED 0.36
Compound (SMILES): CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)[n+]([O-])c2Cl)CC1
InChIKey: JYHDXEQCKKUCHU-MRXNPFEDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 544.51, ALogP 3.74, HBA 6, HBD 2, PSA 100.85, QED 0.22
Compound (SMILES): CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2Cl)CC1
InChIKey: RMGICGFOXRNYOB-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO cells by automated patch clamp assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 519.07, ALogP 3.72, HBA 7, HBD 2, PSA 110.59, QED 0.39
Compound (SMILES): COCCONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIKey: JEEQEUWCFNPVRU-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO cells by automated patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 552.14, ALogP 4.18, HBA 7, HBD 2, PSA 96.03, QED 0.23
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccc(C(=O)O)cc2)CC1
InChIKey: WVMWTHYWUBAMRF-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO cells by automated patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 612.2, ALogP 5.5, HBA 6, HBD 3, PSA 114.87, QED 0.25
Compound (SMILES): COc1ccc(N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1
InChIKey: FGAWJCZNJAGAHI-HXUWFJFHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 507.7, ALogP 4.84, HBA 7, HBD 1, PSA 70.59, QED 0.42
Compound (SMILES): Cc1ccncc1CN(C(=O)CC1CCOCC1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIKey: GMQFBAWGLGVDPZ-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 570.18, ALogP 4.87, HBA 6, HBD 1, PSA 87.66, QED 0.41
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC2CCOCC2)CC1
InChIKey: BWBKZHLNVLQLSF-OAQYLSRUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 561.19, ALogP 5.23, HBA 6, HBD 1, PSA 74.77, QED 0.4
Compound (SMILES): Cc1ccncc1CN(C(=O)Nc1cccnc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIKey: YFCXGZOWAVGWJN-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 564.13, ALogP 5.16, HBA 6, HBD 2, PSA 103.35, QED 0.35
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2cccnc2)CC1
InChIKey: BNNGWNXPMYMWRI-HXUWFJFHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 555.15, ALogP 5.52, HBA 6, HBD 2, PSA 90.46, QED 0.34
Compound (SMILES): CC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIKey: FAMPZNLMZWHXDA-QGZVFWFLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 477.07, ALogP 4.43, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): COCC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIKey: BUPUWXSDCRZSDH-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO cells by automated patch clamp assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 507.1, ALogP 4.06, HBA 6, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC#N)CC1
InChIKey: ALMMUBAXVULMLF-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO cells by automated patch clamp assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 502.08, ALogP 4.33, HBA 6, HBD 1, PSA 89.33, QED 0.52
Compound (SMILES): C[C@@H](O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: CEDDFIPODUBZLL-OAHLLOKOSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 573.6, ALogP 5.95, HBA 8, HBD 2, PSA 121.45, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4noc(C(C)(C)O)n4)c32)cc1
InChIKey: YXPNOSBVXAXYFT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 587.62, ALogP 6.13, HBA 8, HBD 2, PSA 121.45, QED 0.29
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4noc(C(C)(C)O)n4)c32)cc1
InChIKey: HIXSHJGNHTVZHI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 573.6, ALogP 5.95, HBA 8, HBD 2, PSA 121.45, QED 0.3
Compound (SMILES): CC(C)(O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: YCHNUNUYYJFOCT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 599.51, ALogP 5.85, HBA 8, HBD 2, PSA 121.45, QED 0.28
Compound (SMILES): CC(C)(O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(OC(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: GZDCFEWELSMBGZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 597.52, ALogP 5.43, HBA 9, HBD 2, PSA 130.68, QED 0.28
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-UCCAYHTDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Dixon plot assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC.Cl
InChIKey: KWGFZVCHMVQCCM-QDDAAPFESA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Dixon plot assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 319.44, ALogP 0.17, HBA 6, HBD 5, PSA 102.18, QED 0.37
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCC.Cl
InChIKey: HPEXWAJKACHIOK-WNNFBNMLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Dixon plot assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 431.66, ALogP 3.29, HBA 6, HBD 5, PSA 102.18, QED 0.21
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC.Cl
InChIKey: KWGFZVCHMVQCCM-LVEMJGIGSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Dixon plot assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 319.44, ALogP 0.17, HBA 6, HBD 5, PSA 102.18, QED 0.37
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OCCCCCCCCC.Cl
InChIKey: HPEXWAJKACHIOK-DUDGHPDOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of lysosomal beta-glucosidase in human fibroblast using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 24 hrs before substrate addition measured after 2 hrs by fluorometry
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 431.66, ALogP 3.29, HBA 6, HBD 5, PSA 102.18, QED 0.21
Compound (SMILES): CCCCCCCCCO[C@H]1[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZFQRRHXIFUJNNT-NNFXLSMMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Dixon plot assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 305.42, ALogP -0.09, HBA 6, HBD 5, PSA 116.17, QED 0.38
Compound (SMILES): CCCCCCCCCN(CCCCCCCCC)[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZSWGVOKCOVUZME-LTHXJSSOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Dixon plot assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 431.66, ALogP 2.98, HBA 6, HBD 5, PSA 104.39, QED 0.23
Compound (SMILES): CCN(CCO)CCCC#C[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(Cl)cc2)CC1.Cl
InChIKey: USHZOFAMBDBKIO-URGWDIIDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.98, ALogP 4.43, HBA 4, HBD 1, PSA 53.01, QED 0.5
Compound (SMILES): CCCN(C)CCCC#C[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(Cl)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: WCVCDJYCVIIJDY-ARESDHNASA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 404.98, ALogP 5.45, HBA 3, HBD 0, PSA 32.78, QED 0.45
Compound (SMILES): CCN(CCO)C[C@H]1CC[C@H](CCN(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: OFTPLCYXEIMNSQ-YHSIFKNPSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 430.51, ALogP 4.65, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): CN(CCO)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: XKKUKPCIRIANHQ-OUCSHCIASA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 464.59, ALogP 4.37, HBA 4, HBD 1, PSA 60.85, QED 0.49
Compound (SMILES): CN(CC[C@H]1CC[C@H](C(=O)N2CCC(O)CC2)CC1)C(=O)Oc1ccc(Cl)cc1
InChIKey: PAHWPIPXJDOVHD-QAQDUYKDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 422.95, ALogP 3.95, HBA 4, HBD 1, PSA 70.08, QED 0.78
Compound (SMILES): Cc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: LSLSCWLXHGWMDU-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 assessed as stimulation of calcium mobilization
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 363.43, ALogP 5.43, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): CCc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: SJFBPVGDUAXNQJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 assessed as stimulation of calcium mobilization
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 377.46, ALogP 5.68, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): Cc1cccc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: NIYUMCSDLCXDFC-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 assessed as stimulation of calcium mobilization
Measurement: EC50 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 377.46, ALogP 5.74, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: ODIHLEYTPVYAPY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as receptor activation in presence of 30 uM FFA1 antagonist TUG-761 by dynamic mass redistribution assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 499.6, ALogP 5.24, HBA 5, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): CN(C)NC(=O)CCC(=O)O
InChIKey: NOQGZXFMHARMLW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Mixed type inhibition of human KDM2A expressed in Escherichia coli assessed inhibition constant for compound-enzyme-substrate complex using methyl lysine peptide substrate by enzyme kinetic assay
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 160.17, ALogP -0.56, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): C[N+](C)(C)NC(=O)CCC(=O)O
InChIKey: KROAGZBLPYISKS-UHFFFAOYSA-O
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX1 by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.21, ALogP -0.41, HBA 2, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): CNNC(=O)CCC(=O)O
InChIKey: MKCWLGSYLPUEKY-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX1 by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 146.15, ALogP -0.9, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): NNC(=O)CCC(=O)O
InChIKey: XRMBRQWBOICYRP-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX1 by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 132.12, ALogP -1.16, HBA 3, HBD 3, PSA 92.42, QED 0.26
Compound (SMILES): CN(C)N(C)C(=O)CCC(=O)O
InChIKey: AEZXJPDCQOVSHX-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX1 by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.2, ALogP -0.21, HBA 3, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): CC(C)NC(=O)CCC(=O)O
InChIKey: FZXVBVRIVMJAMV-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX1 by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.18, ALogP 0.38, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CN(C)OC(=O)CCC(=O)O
InChIKey: DHLVDJQBEXVPOQ-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX1 by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP -0.13, HBA 4, HBD 1, PSA 66.84, QED 0.58
Compound (SMILES): CN(C)NC(=O)CCC(=O)NN(C)C
InChIKey: BVHAPSOHXGARKS-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX1 by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.26, ALogP -1.05, HBA 4, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): CN(O)C(=O)CCC(c1ccccc1)P(=O)(O)O
InChIKey: IVXUMQUJFAYDTH-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.23, ALogP 1.53, HBA 3, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): Cc1ccc(C(CCC(=O)N(C)O)P(=O)(O)O)cc1
InChIKey: YBVPWURHYFIQDS-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 287.25, ALogP 1.84, HBA 3, HBD 3, PSA 98.07, QED 0.44
Compound (SMILES): O=CN(O)CCCP(=O)([O-])O.[Na+]
InChIKey: ZZPUYRHMTGOTEU-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): CN(O)C(=O)COC(c1ccccc1)P(=O)(O)O
InChIKey: JAIZGFIPNLDIAR-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.2, ALogP 0.73, HBA 4, HBD 3, PSA 107.3, QED 0.42
Compound (SMILES): CN(O)C(=O)COC(c1cccc2ccccc12)P(=O)(O)O
InChIKey: RZCGPVVICRPZKJ-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 325.26, ALogP 1.88, HBA 4, HBD 3, PSA 107.3, QED 0.44
Compound (SMILES): CN(O)C(=O)COC(c1ccc(F)c(F)c1)P(=O)(O)O
InChIKey: XKRWMTQGABKZDX-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 311.18, ALogP 1.01, HBA 4, HBD 3, PSA 107.3, QED 0.43
Compound (SMILES): CN(O)C(=O)COC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: BNXJAJGNFMLKQG-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.09, ALogP 2.03, HBA 4, HBD 3, PSA 107.3, QED 0.43
Compound (SMILES): Cc1ccc(C(OCC(=O)N(C)O)P(=O)(O)O)cc1
InChIKey: RRNKZJYPJAPRFT-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.22, ALogP 1.04, HBA 4, HBD 3, PSA 107.3, QED 0.42
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FCRRSPLLAJNBRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.59, ALogP 4.22, HBA 8, HBD 3, PSA 127.07, QED 0.39
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1
InChIKey: AYSRHUJFCKXTHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 374.45, ALogP 3.98, HBA 7, HBD 3, PSA 104.21, QED 0.62
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: NKTZNFSZHMWHDK-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 413.91, ALogP 2.51, HBA 5, HBD 3, PSA 110.52, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)cc1
InChIKey: FOVSVIQRZVFKFA-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate
Measurement: IC50 = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 413.24, ALogP 3, HBA 5, HBD 2, PSA 119.47, QED 0.64
Compound (SMILES): COc1cccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)oc12
InChIKey: DOVOVWITCHWXJD-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 374.37, ALogP 1.7, HBA 6, HBD 2, PSA 128.7, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cc(Cl)c(NC(=O)c2c(O)[nH]c3ccccc3c2=O)c(Cl)c1
InChIKey: WHJMQPIUARAARR-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 428.25, ALogP 2.44, HBA 5, HBD 4, PSA 142.35, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIKey: DDKYYGONUSXOMP-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.79, ALogP 2.35, HBA 5, HBD 2, PSA 119.47, QED 0.68
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: UFGLZFFWZOQTAQ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.85, ALogP 3.81, HBA 4, HBD 2, PSA 102.4, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2cccc(Oc3ccccc3)c2)c([N+](=O)[O-])c1
InChIKey: LNQKKBIRXGVDJZ-FYJGNVAPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.43, ALogP 3.48, HBA 7, HBD 2, PSA 136.92, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1
InChIKey: ZMECOTVGSORAIQ-VXLYETTFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 386.39, ALogP 2.55, HBA 7, HBD 3, PSA 147.92, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2)c([N+](=O)[O-])c1
InChIKey: KTOZXNRZMOVSPW-OVCLIPMQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 336.33, ALogP 1.39, HBA 7, HBD 3, PSA 147.92, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccccc2O)c([N+](=O)[O-])c1
InChIKey: DFVJCBHIRQWYIQ-OVCLIPMQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 336.33, ALogP 1.39, HBA 7, HBD 3, PSA 147.92, QED 0.43
Compound (SMILES): Cc1c(NC(=O)c2ccc3c(c2)NC(=O)CO3)c(=O)n(-c2ccccc2)n1C
InChIKey: HNNANTXTLZUCDZ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 378.39, ALogP 2.07, HBA 6, HBD 2, PSA 94.36, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2cccc(O)c2)c([N+](=O)[O-])c1
InChIKey: WHKURYLEFWHCSB-OVCLIPMQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 336.33, ALogP 1.39, HBA 7, HBD 3, PSA 147.92, QED 0.43
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIKey: BGUPIHQRGONFDU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 574.71, ALogP 4.77, HBA 6, HBD 4, PSA 116.4, QED 0.24
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)CC[C@@]3(O)[C@H]1C5
InChIKey: PQBNXKDLKCDZJQ-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 477.52, ALogP 2.44, HBA 7, HBD 3, PSA 125.17, QED 0.34
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CC[C@@]3(O)[C@H]1C5
InChIKey: FQGKTZIDXYOEDG-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 516.52, ALogP 3.43, HBA 6, HBD 3, PSA 91.26, QED 0.53
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccc4ccccc4c2)CC[C@@]3(O)[C@H]1C5
InChIKey: WNDHDVZPRZERJH-ZHRQHTTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 482.58, ALogP 3.68, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccc(-c4ccccc4)cc2)CC[C@@]3(O)[C@H]1C5
InChIKey: RWKVOVJVPRGGEW-RQZMOBKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 508.62, ALogP 4.2, HBA 5, HBD 3, PSA 82.03, QED 0.45
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(C)=O)CC[C@@]3(O)[C@H]1C5
InChIKey: QBLACOWJHXDTQA-GQHLEUQBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 20.46 nM (pChEMBL 7.690000057220459)
Descriptors: MW 370.45, ALogP 1.24, HBA 5, HBD 3, PSA 82.03, QED 0.7
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)CCCCCC)CC[C@@]3(O)[C@H]1C5
InChIKey: DEIYKJORPVFGSX-HFXSLSFNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 440.58, ALogP 3.19, HBA 5, HBD 3, PSA 82.03, QED 0.43
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)CCCCCCCCCCCC)CC[C@@]3(O)[C@H]1C5
InChIKey: MIDDSWPZLRVFPC-ZPTMYRRBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 524.75, ALogP 5.53, HBA 5, HBD 3, PSA 82.03, QED 0.22
Compound (SMILES): COc1cccc(SCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIKey: SBNQIKRIZGIXKT-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of EthR in Mycobacterium tuberculosis H37Rv-GFP infected in mouse Raw 264.7 cells assessed as compound concentration allowing 0.1 uM ethionamide to inhibit 50% microbial growth by automated fluorescent confocal microscopy
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 5.7, HBA 5, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): O=C(CCl)Nc1ccc(Oc2ccccc2)cc1
InChIKey: PHUZNDQAFGNCRQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase RNF4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78317
Assay: Inhibition of human recombinant RNF4 incubated for 30 mins by SDS-PAGE based densitometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.71, ALogP 3.66, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1cccc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIKey: FYJKPCFYYJGKDO-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of EthR in Mycobacterium tuberculosis H37Rv-GFP infected in mouse Raw 264.7 cells assessed as compound concentration allowing 0.1 uM ethionamide to inhibit 50% microbial growth by automated fluorescent confocal microscopy
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 390.46, ALogP 4.99, HBA 5, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): N#Cc1cccc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIKey: FXXAUNIHWYQRMN-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of EthR in Mycobacterium tuberculosis H37Rv-GFP infected in mouse Raw 264.7 cells assessed as compound concentration allowing 0.1 uM ethionamide to inhibit 50% microbial growth by automated fluorescent confocal microscopy
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 385.45, ALogP 4.85, HBA 5, HBD 1, PSA 75.01, QED 0.53
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BTTOYOKCLDAHHO-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 283.42, ALogP 3.12, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): COc1ccccc1-c1cccc(N2CCNCC2)c1
InChIKey: ZGHWSEAOFGESEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 268.36, ALogP 2.77, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1ccccc1-c1ccccc1N1CCNCC1
InChIKey: ICUBJIHKPAYEHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 252.36, ALogP 3.07, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1ccccc1-c1cccc(N2CCNCC2)c1
InChIKey: ZPCWKQFBWBASPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5HT1A receptor
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 252.36, ALogP 3.07, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): c1ccc(-c2cccc(N3CCNCC3)c2)cc1
InChIKey: MHBONQZDOYFHIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5HT1A receptor
Measurement: Ki = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 238.33, ALogP 2.76, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): Fc1ccc(-c2ccccc2N2CCNCC2)cc1
InChIKey: NGAGGIDLKHWCSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 256.32, ALogP 2.9, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Fc1ccc(-c2cccc(N3CCNCC3)c2)cc1
InChIKey: HCWCAEZRJRWHCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5HT1A receptor
Measurement: Ki = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 256.32, ALogP 2.9, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Cc1ccc(-c2ccccc2N2CCNCC2)cc1C
InChIKey: OBDWOKONIHBZDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 266.39, ALogP 3.38, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Cc1ccc(-c2cccc(N3CCNCC3)c2)cc1C
InChIKey: XZUMMZJCFYVUPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 266.39, ALogP 3.38, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): COc1ccc(-c2ccccc2N2CCNCC2)cc1
InChIKey: GJCDKKZASRZMHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5HT7A receptor expressed in human HeLa cells assessed as inhibition of 5-HT-induced cAMP accumulation by ELISA
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 268.36, ALogP 2.77, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): COc1ccc(-c2cccc(N3CCNCC3)c2)cc1
InChIKey: GBUGBOGKXHLSPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 268.36, ALogP 2.77, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccccc2N2CCNCC2)cc1
InChIKey: VAWQJOXWPKFHLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 283.33, ALogP 2.67, HBA 4, HBD 1, PSA 58.41, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccc(N3CCNCC3)c2)cc1
InChIKey: UFVZPBOIBRLDHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5HT1A receptor
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 283.33, ALogP 2.67, HBA 4, HBD 1, PSA 58.41, QED 0.69