lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1
InChIKey: APOYFUSNBQZHQQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 522.66, ALogP 7.13, HBA 5, HBD 1, PSA 70.59, QED 0.25
Compound (SMILES): COc1ccc2c(C(=O)/C=C(\O)C(=O)O)cn(Cc3ccc(F)cc3)c2c1
InChIKey: WONSGFPKXMEKTD-OCKHKDLRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 369.35, ALogP 3.55, HBA 5, HBD 2, PSA 88.76, QED 0.39
Compound (SMILES): c1ccc(-c2nc3ccccc3nc2-c2ccc(CN3CCC(c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1
InChIKey: XKMWJYOBKIOXMZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 522.66, ALogP 7.13, HBA 5, HBD 1, PSA 70.59, QED 0.25
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: GSMHULZNHJSXPP-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 369.35, ALogP 3.55, HBA 5, HBD 2, PSA 88.76, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: NDWVEFJDUGTQNP-OCKHKDLRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 369.35, ALogP 3.55, HBA 5, HBD 2, PSA 88.76, QED 0.39
Compound (SMILES): CCCCCCc1ccc(Oc2ccc(CN3CCN(C)CC3)cc2)c(O)c1
InChIKey: JVAKUPKILKEIQW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 382.55, ALogP 5.05, HBA 4, HBD 1, PSA 35.94, QED 0.62
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: KAAZDRRTROWGPM-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 339.32, ALogP 3.54, HBA 4, HBD 2, PSA 79.53, QED 0.42
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2CN2CCN(C)CC2)c(O)c1
InChIKey: GZYYBRGLRLTAQS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 382.55, ALogP 5.05, HBA 4, HBD 1, PSA 35.94, QED 0.62
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc1)CCN2
InChIKey: GACBELOLIOXYRT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.42, ALogP 4.66, HBA 6, HBD 4, PSA 117.32, QED 0.47
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIKey: FQYBTYFKOHPWQT-VGSWGCGISA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC Q202W/G210S mutant
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.5, ALogP 0.9, HBA 6, HBD 4, PSA 111.13, QED 0.3
Compound (SMILES): Nc1nc(N)c2c(n1)NCCC(c1ccc(NC(=O)Nc3ccccc3)cc1)=N2
InChIKey: DOKLITIJDLLPJM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 2858 nM (pChEMBL 5.539999961853027)
Descriptors: MW 388.44, ALogP 3.22, HBA 7, HBD 5, PSA 143.34, QED 0.47
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2
InChIKey: FQYLJBVSYHZWLT-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.42, ALogP 4.66, HBA 6, HBD 4, PSA 117.32, QED 0.47
Compound (SMILES): COc1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: QACFXLMWUBCWLA-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 388.42, ALogP 4.83, HBA 5, HBD 1, PSA 73.59, QED 0.51
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(OC(F)(F)F)ccc3o2)cc1
InChIKey: DQYQLELWEMGKRN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 442.39, ALogP 5.72, HBA 5, HBD 1, PSA 73.59, QED 0.41
Compound (SMILES): CC(=O)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: JWGBOHJGWOPYCL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.31, ALogP 4.1, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)CC1
InChIKey: VQNOKAIGVHODDW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 511.63, ALogP 6.86, HBA 6, HBD 1, PSA 67.07, QED 0.27
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(OC)cccc12
InChIKey: RMCFGXAENLEPOZ-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 397.4, ALogP 4.03, HBA 6, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(OC)ccc(OC)c12
InChIKey: DWKJVBVXVPBXIB-WQRHYEAKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 427.43, ALogP 4.03, HBA 7, HBD 1, PSA 86.99, QED 0.25
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5[nH]cnc5cc4nc3-c3ccccc3)cc2)CC1
InChIKey: BIWGYFZAEWGBAL-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of RUVBL1 (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 551.65, ALogP 6.32, HBA 6, HBD 2, PSA 95.49, QED 0.26
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1
InChIKey: HBCHTLGWXPVWDF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 653.83, ALogP 6.52, HBA 7, HBD 2, PSA 99.15, QED 0.17
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OC)cc12
InChIKey: XCXKKKLZDIKUMS-NHDPSOOVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 397.4, ALogP 4.03, HBA 6, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(OC)ccc12
InChIKey: YCOVDSLNHHBXFG-NHDPSOOVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 397.4, ALogP 4.03, HBA 6, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CCCCCCc1ccc(Oc2cccc(NC(=O)c3ccno3)c2)c(O)c1
InChIKey: ZCNADFROJSFCQO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 380.44, ALogP 5.55, HBA 5, HBD 2, PSA 84.59, QED 0.48
Compound (SMILES): CCCCCCc1ccc(Oc2ccc(NC(=O)c3ccno3)cc2)c(O)c1
InChIKey: ICRFRHXAOLZFLY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 380.44, ALogP 5.55, HBA 5, HBD 2, PSA 84.59, QED 0.48
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2NC(=O)c2ccno2)c(O)c1
InChIKey: QQDJZRQLNZZHFK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 380.44, ALogP 5.55, HBA 5, HBD 2, PSA 84.59, QED 0.48
Compound (SMILES): Nc1nc(N)c2c(n1)NCCC(c1ccc(Cl)cc1)=N2
InChIKey: FYFMYJAVNOJPGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.74, ALogP 2.23, HBA 6, HBD 3, PSA 102.21, QED 0.75
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(Cl)cc1)CCN2
InChIKey: QPRJVVDEDTZBFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.73, ALogP 2.65, HBA 5, HBD 2, PSA 76.19, QED 0.84
Compound (SMILES): Nc1nc(N)c2c(n1)NCCC(c1ccccc1)=N2
InChIKey: ZPTFXYLUWCTNBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.3, ALogP 1.58, HBA 6, HBD 3, PSA 102.21, QED 0.72
Compound (SMILES): Nc1nc(N)c2c(n1)NCCC(c1cccc(Cl)c1)=N2
InChIKey: BXYMXPKMWSCVJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.74, ALogP 2.23, HBA 6, HBD 3, PSA 102.21, QED 0.75
Compound (SMILES): Nc1ncnc2c1N=C(c1cccc(Cl)c1)CCN2
InChIKey: AYMFCWIRJCXDQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.73, ALogP 2.65, HBA 5, HBD 2, PSA 76.19, QED 0.84
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4cccc(C(F)(F)F)c4)cc3)nc2c1
InChIKey: VWIISSWYCHCMFO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.42, ALogP 6.15, HBA 4, HBD 1, PSA 64.36, QED 0.4
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4cccc(C(C)C)c4)cc3)nc2c1
InChIKey: RSOKYMNPOYOUPS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 414.51, ALogP 6.25, HBA 4, HBD 1, PSA 64.36, QED 0.4
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: IICIVLBBDHVVJR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 440.42, ALogP 6.15, HBA 4, HBD 1, PSA 64.36, QED 0.4
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(F)ccc3o2)cc1
InChIKey: TYPBOJCQOOADKO-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 376.39, ALogP 4.96, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: CQFNAXQXHFFSFB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 372.42, ALogP 5.13, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccccc3)C(=O)N2)c1
InChIKey: XJUSYKPBTXPUAH-HZFUHODCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 515.66, ALogP 2.52, HBA 5, HBD 4, PSA 96.94, QED 0.3
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CC(Cc3ccccc3)C(=O)N2)c1
InChIKey: OTNMGMYZDOOFEQ-OCEKYKCHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 514.67, ALogP 2.68, HBA 5, HBD 4, PSA 93.7, QED 0.3
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cccc(OC)c12
InChIKey: DSJMBQKCHHBWBF-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity
Measurement: IC50 = 92300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 397.4, ALogP 4.03, HBA 6, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): NC(=S)Nc1ccccc1
InChIKey: FULZLIGZKMKICU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 152.22, ALogP 1.34, HBA 1, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): CCCCCCc1ccc(Oc2ccc(NC(=O)C(=O)O)cc2)c(O)c1
InChIKey: AFXKFWYRKGBORO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 357.41, ALogP 4.33, HBA 4, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2NC(=O)C(=O)O)c(O)c1
InChIKey: VDRHDUGIZBZVSV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 357.41, ALogP 4.33, HBA 4, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): CCCCCCc1ccc(Oc2cccc(NC(=O)C(=O)O)c2)c(O)c1
InChIKey: MKPCTUMPQBVAEP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 357.41, ALogP 4.33, HBA 4, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): Cc1cccc(C2=Nc3c(N)ncnc3NCC2)c1
InChIKey: KZTOUMBNPVCTLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 253.31, ALogP 2.3, HBA 5, HBD 2, PSA 76.19, QED 0.82
Compound (SMILES): Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1
InChIKey: ZTBBOGGNXOHIED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.31, ALogP 2.3, HBA 5, HBD 2, PSA 76.19, QED 0.82
Compound (SMILES): CCCCCCc1ccc(Oc2ccc(NC(C)=O)cc2)c(O)c1
InChIKey: MQSIKLFXBKTOER-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 327.42, ALogP 5.27, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): O=C(c1cccs1)c1nc(NCCO)nc2ccsc12
InChIKey: PGCHQXADUKRVDJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 305.38, ALogP 2.39, HBA 7, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): O=C(c1cccs1)c1nc(NCCCO)nc2ccsc12
InChIKey: BEHFCCCUBYKLIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 319.41, ALogP 2.78, HBA 7, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): Nc1ncnc2c1N=C(c1ccccc1)CCN2
InChIKey: WNTAZUFBXXQBAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.28, ALogP 2, HBA 5, HBD 2, PSA 76.19, QED 0.8
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3c(C)cccc3o2)cc1
InChIKey: ZYHPDVCTCMKWBS-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 372.42, ALogP 5.13, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-NVXWUHKLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 384.25
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1
InChIKey: PRPCMUHQFAGMHJ-PIZZNKLWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 2053 nM (pChEMBL 5.690000057220459)
Descriptors: MW 514.67, ALogP 2.98, HBA 5, HBD 3, PSA 84.91, QED 0.35
Compound (SMILES): O=C(CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)c1cccc2ccccc12
InChIKey: MNTRDPZBKAEGEK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild type androgen receptor expressed in CV1 cells assessed as dihydrotestosterone-stimulated transactivation by CAT reporter gene assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 435.47, ALogP 7.34, HBA 3, HBD 0, PSA 20.31, QED 0.31
Compound (SMILES): CC1(Sc2nc3cc(Cl)c(N4CCN(CCO)CC4)cc3[nH]2)CCCCC1
InChIKey: HQLKBNKGADRQPJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 409, ALogP 4.15, HBA 5, HBD 2, PSA 55.39, QED 0.78
Compound (SMILES): CCC(C)(CC)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
InChIKey: WFVCETXISNWHQS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 396.99, ALogP 4, HBA 5, HBD 2, PSA 55.39, QED 0.69
Compound (SMILES): CCC(C)(C)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
InChIKey: BWOXGZOCGJWNKW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.75
Compound (SMILES): OCCN1CCN(c2cc3[nH]c(SC4CCCCC4)nc3cc2Cl)CC1
InChIKey: ZHZQIRSFWGZCIX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.97, ALogP 3.76, HBA 5, HBD 2, PSA 55.39, QED 0.81
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1cccc(C)c1)[C@@H]1CNCCO1
InChIKey: NUGRPPXOWJFLKG-OALUTQOASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.84, ALogP 3.77, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccc(C)cc1)[C@@H]1CNCCO1
InChIKey: QQHREAWMTUYOBO-OALUTQOASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 347.84, ALogP 3.77, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccc(F)cc1)[C@@H]1CNCCO1
InChIKey: OGUCJMOATTVEME-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 351.81, ALogP 3.6, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccccc1C)[C@@H]1CNCCO1
InChIKey: QMMAMXVYCMLPGH-OALUTQOASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 347.84, ALogP 3.77, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CCCCCCc1ccc(Oc2ccc(N)cc2)c(O)c1
InChIKey: ZURCHSRLJXKILX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 285.39, ALogP 4.89, HBA 3, HBD 2, PSA 55.48, QED 0.56
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2NC(C)=O)c(O)c1
InChIKey: UNZWUCCAARAPNJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 327.42, ALogP 5.27, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CCCCCCc1ccc(Oc2cccc(NC(C)=O)c2)c(O)c1
InChIKey: DCPQCSKZPKBKGX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 327.42, ALogP 5.27, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): O=C(c1cccs1)c1nc(NCc2ccccc2)nc2ccsc12
InChIKey: VAKBAVCRGSQHSJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 1733 nM (pChEMBL 5.760000228881836)
Descriptors: MW 351.46, ALogP 4.6, HBA 6, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2N)c(O)c1
InChIKey: UGZFBZMADDXZRA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 285.39, ALogP 4.89, HBA 3, HBD 2, PSA 55.48, QED 0.56
Compound (SMILES): CCCCCCc1ccc(Oc2cccc(N)c2)c(O)c1
InChIKey: ZRRRBQYWHBBQGE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 285.39, ALogP 4.89, HBA 3, HBD 2, PSA 55.48, QED 0.56
Compound (SMILES): NNc1nc(C(=O)c2cccs2)c2sccc2n1
InChIKey: NCWKPHUIOGEAFJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 276.35, ALogP 2.27, HBA 7, HBD 2, PSA 80.9, QED 0.44
Compound (SMILES): CCNc1nc(C(=O)c2cccs2)c2sccc2n1
InChIKey: QKJVMMLPDDHLMS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 289.39, ALogP 3.42, HBA 6, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CN(C)c1nc(C(=O)c2cccs2)c2sccc2n1
InChIKey: PEWSMSKQFJWWOV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 289.39, ALogP 3.05, HBA 6, HBD 0, PSA 46.09, QED 0.7
Compound (SMILES): Nc1nc(C(=O)c2cccs2)c2sccc2n1
InChIKey: HUVSXFBXVUJVPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 261.33, ALogP 2.57, HBA 6, HBD 1, PSA 68.87, QED 0.72
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: YAAOWEUQZXMKOU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.87, ALogP 5.78, HBA 4, HBD 1, PSA 64.36, QED 0.46
Compound (SMILES): Cc1c(Cl)ccc(OCC(=O)Nc2ccc(-c3nc4cc(C#N)ccc4o3)cc2)c1C
InChIKey: GHMCGHQFJNXGCH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 431.88, ALogP 5.65, HBA 5, HBD 1, PSA 88.15, QED 0.44
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4cccc(Cl)c4)cc3)nc2c1
InChIKey: VVPUCUGDURQRLD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 406.87, ALogP 5.78, HBA 4, HBD 1, PSA 64.36, QED 0.46
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1
InChIKey: QQCKCXUOKWMDNH-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.45, ALogP 5.14, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): OC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1
InChIKey: DOKZLKDGUQWMSX-HKBQPEDESA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T3
Assay: Inhibition of ARFGAP1 (unknown origin)
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 567.69, ALogP 6.84, HBA 7, HBD 2, PSA 85.09, QED 0.19
Compound (SMILES): CC(C)(C)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
InChIKey: NXTWTUDFHBDVOS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 368.93, ALogP 3.22, HBA 5, HBD 2, PSA 55.39, QED 0.81
Compound (SMILES): COc1ccc2nccc(C(=O)CC[C@@H]3CCN(CC#Cc4cc(F)cc(F)c4F)C[C@@H]3C(=O)O)c2c1
InChIKey: VWNMWKSURFWKAL-HXOBKFHXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activation of human ERG1 isoform 1 expressed in Xenopus laevis oocytes assessed as increase in peak tail current magnitude by two electrode voltage clamp technique
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 510.51, ALogP 4.7, HBA 5, HBD 1, PSA 79.73, QED 0.28
Compound (SMILES): CCC(CC)Sc1nc2cc(Cl)c(N3CCN(CC)CC3)cc2[nH]1
InChIKey: SFAFOFYAVJUENM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 366.96, ALogP 4.64, HBA 4, HBD 1, PSA 35.16, QED 0.76
Compound (SMILES): CCC(CC)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
InChIKey: DSETYSNYVDMLCU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.72
Compound (SMILES): CC(C)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
InChIKey: SREDJGDTFRKPKG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 354.91, ALogP 2.83, HBA 5, HBD 2, PSA 55.39, QED 0.81
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccccc1F)[C@@H]1CNCCO1
InChIKey: LHOSACAWSLTLQJ-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 351.81, ALogP 3.6, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1cccc(F)c1)[C@@H]1CNCCO1
InChIKey: SGXWOKUJCWMPJE-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 351.81, ALogP 3.6, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): COc1cc(C(F)(F)F)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: OULZYJCJGXXRLZ-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.37, ALogP 3.82, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): COc1ccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c(Cl)c1
InChIKey: ZCLPMZOFUORDSQ-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2[N+](=O)[O-])c(O)c1
InChIKey: ASCHWJRXPZBPHV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 315.37, ALogP 5.22, HBA 4, HBD 1, PSA 72.6, QED 0.41
Compound (SMILES): CCCCCCc1ccc(Oc2cccc([N+](=O)[O-])c2)c(O)c1
InChIKey: ZPFZCOJDEYCPSH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 315.37, ALogP 5.22, HBA 4, HBD 1, PSA 72.6, QED 0.41
Compound (SMILES): CCCCCCc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(O)c1
InChIKey: NNNQXCYHIVPZRH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 315.37, ALogP 5.22, HBA 4, HBD 1, PSA 72.6, QED 0.41
Compound (SMILES): CCc1nc(C(=O)c2cccs2)c2sccc2n1
InChIKey: HLISWGJXLDUSNL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.37, ALogP 3.55, HBA 5, HBD 0, PSA 42.85, QED 0.69
Compound (SMILES): COc1nc(C(=O)c2cccs2)c2sccc2n1
InChIKey: OWAGZTXCCQXVNH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 276.34, ALogP 2.99, HBA 6, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)c2nc(C(F)(F)F)nc3ccsc23)o1
InChIKey: KPEYZRAWZIFZTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 312.27, ALogP 3.84, HBA 5, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): O=C(c1nccs1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: FPNFAKZHWWSOET-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 5462 nM (pChEMBL 5.260000228881836)
Descriptors: MW 315.3, ALogP 3.4, HBA 6, HBD 0, PSA 55.74, QED 0.68
Compound (SMILES): Cc1nc(C(=O)c2cccs2)c2sccc2n1
InChIKey: YXSSKMYRHDMREO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 260.34, ALogP 3.29, HBA 5, HBD 0, PSA 42.85, QED 0.66
Compound (SMILES): Cc1cc(Br)ccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIKey: KURCZEGNWIIBFR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 462.3, ALogP 5.45, HBA 5, HBD 1, PSA 88.15, QED 0.43
Compound (SMILES): COC(=O)c1c(Cl)ccc(OCC(=O)Nc2ccc(-c3nc4cc(C#N)ccc4o3)cc2)c1C
InChIKey: FHLMKUUQTBPQQY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 475.89, ALogP 5.13, HBA 7, HBD 1, PSA 114.45, QED 0.38
Compound (SMILES): N#Cc1ccc2oc(-c3ccc(NC(=O)COc4ccc(Cl)c5c4CCC5)cc3)nc2c1
InChIKey: INLQHAOEXCPGBE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 443.89, ALogP 5.53, HBA 5, HBD 1, PSA 88.15, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: VMOVZKURWYNTLN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 411.43, ALogP 4.11, HBA 8, HBD 2, PSA 110.76, QED 0.45
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CN(Cc3ccccc3)C(=O)N2)c1
InChIKey: PJNQEXSGZMHMGP-HZFUHODCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 551.64, ALogP 2.8, HBA 5, HBD 4, PSA 96.94, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1
InChIKey: AJVQSIIGUPEAOP-YTCPBCGMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 600.66, ALogP 4.31, HBA 4, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): CC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1
InChIKey: DNLDGHIHLKXPEZ-YTCPBCGMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 564.68, ALogP 4.03, HBA 4, HBD 4, PSA 93.7, QED 0.28
Compound (SMILES): CCC(CC)Sc1nc2cc(Cl)c(N3CCNCC3)cc2[nH]1
InChIKey: IREAFUQXIISQHN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 338.91, ALogP 3.91, HBA 4, HBD 2, PSA 43.95, QED 0.81
Compound (SMILES): CCC(CC)Sc1nc2cc(C#N)c(N3CCNCC3)cc2[nH]1
InChIKey: JFJIYUVKXBSGHF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 329.47, ALogP 3.12, HBA 5, HBD 2, PSA 67.74, QED 0.83
Compound (SMILES): COc1cc(C#N)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: FXNBCHXTTZIOEI-OALUTQOASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 324.38, ALogP 2.68, HBA 5, HBD 1, PSA 63.51, QED 0.92
Compound (SMILES): COc1cc(Br)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: XKQXMBVWEDMNAK-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.27, ALogP 3.57, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): c1ccc([C@@H](Oc2cccc3c2OCC3)[C@H]2CNCCO2)cc1
InChIKey: JTCQOAITNDJYSA-IEBWSBKVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 311.38, ALogP 2.73, HBA 4, HBD 1, PSA 39.72, QED 0.94
Compound (SMILES): Clc1cccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c1Cl
InChIKey: PPEMPAPSRLGSIO-RDJZCZTQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 338.23, ALogP 4.1, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CCCCCCc1ccc(Oc2ncccn2)c(O)c1
InChIKey: CWDKJRBSXCNZHS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 272.35, ALogP 4.1, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): CCCCCCc1ccc(Oc2cnccn2)c(O)c1
InChIKey: DIBZNKWLKFDWAC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 272.35, ALogP 4.1, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): O=C(c1ccoc1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: VMRXZSRMKKHZMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 298.25, ALogP 3.53, HBA 5, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): CCCCCCc1ccc(Oc2cccnc2)c(O)c1
InChIKey: MMFBADBXBVJXTO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 271.36, ALogP 4.7, HBA 3, HBD 1, PSA 42.35, QED 0.74
Compound (SMILES): CCCCCCc1ccc(Oc2ccncc2)c(O)c1
InChIKey: YVUSUCCKZBSLJS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 271.36, ALogP 4.7, HBA 3, HBD 1, PSA 42.35, QED 0.74
Compound (SMILES): O=C(c1cccs1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: CKBZBVWSVPWPNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 314.31, ALogP 4, HBA 5, HBD 0, PSA 42.85, QED 0.67
Compound (SMILES): O=C(c1ccsc1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: DTUSGNXGARIEET-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 4216 nM (pChEMBL 5.380000114440918)
Descriptors: MW 314.31, ALogP 4, HBA 5, HBD 0, PSA 42.85, QED 0.67
Compound (SMILES): O=C(c1ccco1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: JMOAKXAKAJITNV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 298.25, ALogP 3.53, HBA 5, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIKey: PRGOWRJQICDWIM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.85, ALogP 5.35, HBA 5, HBD 1, PSA 88.15, QED 0.47
Compound (SMILES): N#Cc1ccc2oc(-c3ccc(NC(=O)COc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2c1
InChIKey: VBZOOOMZLFEDDD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 471.82, ALogP 6.06, HBA 5, HBD 1, PSA 88.15, QED 0.38
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4cccc(F)c4)cc3)nc2c1
InChIKey: WNZGVZIAZBFIGV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 390.41, ALogP 5.27, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(F)cc4)cc3)nc2c1
InChIKey: NLFQXCCLCYONFD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 390.41, ALogP 5.27, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: OTIWAYTTYNFEKL-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) assessed as inhibition constant using Z-RR-AMC as fluorogenic substrate by fluorescence based microplate analysis
Measurement: Ki = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 539.66, ALogP 4.28, HBA 6, HBD 5, PSA 141.42, QED 0.27
Compound (SMILES): CCC(CC)Sc1nc2cc(F)c(N3CCNCC3)cc2[nH]1
InChIKey: CIMNEPJDBPFOHL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.45, ALogP 3.39, HBA 4, HBD 2, PSA 43.95, QED 0.83
Compound (SMILES): Fc1cc2nc(SCC3CCCCC3)[nH]c2cc1N1CCNCC1
InChIKey: MYHUXZBQBZDOSZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 348.49, ALogP 3.78, HBA 4, HBD 2, PSA 43.95, QED 0.83
Compound (SMILES): Fc1cccc(O[C@H](c2ccccc2)[C@H]2CNCCO2)c1F
InChIKey: IJMPFBJUROFOGZ-NVXWUHKLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 305.32, ALogP 3.07, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): c1ccc([C@H](Oc2cccc3c2OCC3)[C@@H]2CNCCO2)cc1
InChIKey: JTCQOAITNDJYSA-HKUYNNGSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 311.38, ALogP 2.73, HBA 4, HBD 1, PSA 39.72, QED 0.94
Compound (SMILES): CCCCCCc1ccc(Oc2ccccn2)c(O)c1
InChIKey: GGLAALKBNDMDTG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 271.36, ALogP 4.7, HBA 3, HBD 1, PSA 42.35, QED 0.74
Compound (SMILES): Cc1cc(F)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: CPNTXNSOEZESIH-QZTJIDSGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 301.36, ALogP 3.24, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Fc1cccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c1F
InChIKey: IJMPFBJUROFOGZ-RDJZCZTQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 305.32, ALogP 3.07, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): O=C(c1ccc[nH]1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: ROOJVVSBHUKHJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 3474 nM (pChEMBL 5.460000038146973)
Descriptors: MW 297.26, ALogP 3.27, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2)c(O)c1
InChIKey: SXGQGHHNOWYMRT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 270.37, ALogP 5.31, HBA 2, HBD 1, PSA 29.46, QED 0.69