lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-c2ncc(C3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)[nH]2)cc1
InChIKey: SXANPFLIRXLTLG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 468.5, ALogP 6.4, HBA 3, HBD 1, PSA 36.85, QED 0.34
Compound (SMILES): Fc1ccc(-c2cc(C3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)n[nH]2)cc1
InChIKey: IVFPBVVRSLWLAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 468.5, ALogP 6.4, HBA 3, HBD 1, PSA 36.85, QED 0.34
Compound (SMILES): Fc1ccc(-c2cc(C3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)no2)cc1
InChIKey: UHPJOZZZYBPFAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.48, ALogP 6.67, HBA 4, HBD 0, PSA 34.2, QED 0.31
Compound (SMILES): Fc1ccc(-c2cc(C3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)on2)cc1
InChIKey: XFGOFMFYCWJSSL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 469.48, ALogP 6.67, HBA 4, HBD 0, PSA 34.2, QED 0.31
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccncc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: SIAZZAOZIXBLFV-YRAUUYEASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 447.67, ALogP 5.42, HBA 3, HBD 0, PSA 36.44, QED 0.57
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)Cc6cccs6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: WCWGMGFUWKBZKE-FAZCMBORSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 466.74, ALogP 6.01, HBA 3, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: VPUJJAUTVKQOIW-HLOIHJJFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 443.68, ALogP 6.26, HBA 3, HBD 0, PSA 30.27, QED 0.51
Compound (SMILES): COC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: NFCMVAIYQLNHGO-ARDBEANASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.61, ALogP 4.95, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CN(C)CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: PQYWWLYGKICJKM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 413.48, ALogP 4, HBA 5, HBD 2, PSA 74.57, QED 0.49
Compound (SMILES): CN(C)CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: XOQHABOYMCULJP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.92, ALogP 4.66, HBA 5, HBD 2, PSA 74.57, QED 0.44
Compound (SMILES): CN(C)CCCn1c2ccc(O)cc2c2c3c(c(-c4c(Cl)cccc4Cl)cc21)C(=O)NC3=O
InChIKey: AXNSXRSJHQNIGS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.37, ALogP 5.31, HBA 5, HBD 2, PSA 74.57, QED 0.38
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCN1CCOCC1
InChIKey: BVFLFSVYYYECQF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 455.51, ALogP 3.77, HBA 6, HBD 2, PSA 83.8, QED 0.45
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2s1
InChIKey: JESQZERTWSMDEP-VQHVLOKHSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 19590 nM (pChEMBL 4.710000038146973)
Descriptors: MW 297.3, ALogP 3.86, HBA 6, HBD 0, PSA 92.96, QED 0.42
Compound (SMILES): N#C/C(=C\c1ccccn1)c1nc2ccccc2s1
InChIKey: GJGQVPXHUUNRPB-PKNBQFBNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.32, ALogP 3.76, HBA 4, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@@H](N)C(C)C)c(OC)c2)ccc1OC(=O)[C@@H](N)C(C)C
InChIKey: RVFUPBDRJITFOE-ILTOYGKPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human LNCAP cell extract using Suc-LLVYaminoluciferin as substrate after 2 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 566.65, ALogP 3.74, HBA 10, HBD 2, PSA 157.24, QED 0.15
Compound (SMILES): C[C@H](NC[C@H](O)CP(=O)(O)Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: ZODSPDOOCZZEIM-BBRMVZONSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.26, ALogP 4.48, HBA 3, HBD 3, PSA 69.56, QED 0.57
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3cc(-c4ccsc4)cs3)cccc12
InChIKey: CMZNIJIDMQOYMW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.53, ALogP 6.24, HBA 5, HBD 0, PSA 33.45, QED 0.41
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3ccc(-c4cccc5ccccc45)s3)cccc12
InChIKey: AFMDBHXAIWUHSA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 437.56, ALogP 7.33, HBA 4, HBD 0, PSA 33.45, QED 0.3
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3ccc(-c4ccc5[nH]ccc5c4)s3)cccc12
InChIKey: UZICXTIRQSWRIG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 426.54, ALogP 6.66, HBA 4, HBD 1, PSA 49.24, QED 0.35
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3ccc(-c4cccc5cnccc45)s3)cccc12
InChIKey: KOYMWZRUEVLCLS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 438.55, ALogP 6.73, HBA 5, HBD 0, PSA 46.34, QED 0.31
Compound (SMILES): O=C(O)c1ccccc1-c1c2ccc(=O)c([As]3SCCS3)c-2oc2c([As]3SCCS3)c(O)ccc12
InChIKey: KCPRYVGBEBFLIG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of allosterically sensitized mutant form of His6-tagged human HePTP catalytic domain using pNPP as substrate incubated for 90 mins by quenched phosphatase activity assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 664.52
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N(CC2CC2)CC2CC2)CC1
InChIKey: BOJAUQCIFHEPGT-PBBFAOSKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 572.62, ALogP 6.45, HBA 4, HBD 1, PSA 47.02, QED 0.32
Compound (SMILES): CC(C)CC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(C)C)CC1
InChIKey: XHJJLDTUNPMPBX-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 504.5, ALogP 5.48, HBA 4, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): CSCCCN[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(=O)CC(C)C)CC1
InChIKey: MXABECOMTSRUAN-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 550.6, ALogP 5.82, HBA 5, HBD 1, PSA 52.65, QED 0.27
Compound (SMILES): CC(C)CC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NCC2CCOC2)CC1
InChIKey: VNZFZQBATSJITB-ZTDHTWSHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 546.54, ALogP 5.11, HBA 5, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): CC(C)C[C@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1
InChIKey: SDIJSIKQAJHHJU-VWNXMTODSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 521.49, ALogP 3.41, HBA 5, HBD 3, PSA 98.9, QED 0.47
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN(C)C)CC1
InChIKey: ADIWESTUTGHTPP-RMVMEJTISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 549.54, ALogP 4.01, HBA 5, HBD 2, PSA 76.12, QED 0.47
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2CCCNC2)CC1
InChIKey: UYENOMPDIPBYNL-MSBODSJQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 575.58, ALogP 4.45, HBA 5, HBD 3, PSA 84.91, QED 0.41
Compound (SMILES): CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1
InChIKey: YXBPAZPUDWIISH-JOCHJYFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 521.49, ALogP 3.34, HBA 5, HBD 3, PSA 98.9, QED 0.47
Compound (SMILES): Cc1c(-c2ccccc2)[nH]c(=O)n1C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: VIJNCDUDLOASFU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 480.53, ALogP 5.8, HBA 4, HBD 1, PSA 45.96, QED 0.39
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)Nc5ccc(C(F)(F)F)cc5Cl)nn(C)c4c3)c2cc1OC
InChIKey: XZVLDNHMTPTVMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 571.94, ALogP 7.25, HBA 7, HBD 2, PSA 99.53, QED 0.22
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)Nc5ccccc5)nn(C)c4c3)c2cc1OC
InChIKey: QSTJETGFFGWFHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.5, ALogP 5.58, HBA 7, HBD 2, PSA 99.53, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)Nc5ccc(C)cc5)nn(C)c4c3)c2cc1OC
InChIKey: ILJAQTWNHCZSRL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.53, ALogP 5.88, HBA 7, HBD 2, PSA 99.53, QED 0.31
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: NAILHUFRTWZJDC-MYMCCPEBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.65, ALogP 4.86, HBA 2, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: FCYPHPNRZQRBEL-DPBQVHGISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 449.71, ALogP 3.99, HBA 3, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): CCS(=O)(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: DKOXTCXEUFUUGQ-DPBQVHGISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 434.69, ALogP 4.53, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: FZLIDMOQKQJOOQ-QXOXAHKFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 482.73, ALogP 5.57, HBA 3, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Br)cc1
InChIKey: AKDYSUBBXLTFJI-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.39, ALogP 6.68, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: HCVTXESBLPDBRY-XANCMCCPSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.5, ALogP 5.91, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](N(C)c2ccccc2)c2ccccc2N1C(=O)c1ccc(OC)cc1
InChIKey: XHTKSRRFPAXFNI-OXTYCOSGSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 414.55, ALogP 5.95, HBA 3, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1ccccc1Cl
InChIKey: VCOBWHBESNIWDH-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.96, ALogP 6.96, HBA 2, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)cc1
InChIKey: BZRIFGXMSJPZSX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.31, ALogP 4.52, HBA 5, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(C(=O)C(F)(F)F)s3)o2)cc1
InChIKey: HZCZPYKKBAOQBJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 338.31, ALogP 4.52, HBA 5, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): O=C(c1ccc(-c2nc(-c3cccs3)no2)s1)C(F)(F)F
InChIKey: HYKSAOKILFBKEU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 330.31, ALogP 4.27, HBA 6, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): O=C(c1ccc(-c2nnc(-c3cccs3)o2)s1)C(F)(F)F
InChIKey: SDZYIFVVCCKFKG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.31, ALogP 4.27, HBA 6, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): Cc1cccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)c1
InChIKey: XGEHSSFSEZXGQR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 338.31, ALogP 4.52, HBA 5, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): O=C(c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)s1)C(F)(F)F
InChIKey: BNCPNGFUQKXKQH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 392.28, ALogP 5.23, HBA 5, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1
InChIKey: SMKRVAGTVDEXFZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 318.34, ALogP 2.99, HBA 4, HBD 2, PSA 83.66, QED 0.61
Compound (SMILES): COc1cccc(-c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)c1
InChIKey: GARQBBNLFNDLEJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 318.34, ALogP 2.99, HBA 4, HBD 2, PSA 83.66, QED 0.61
Compound (SMILES): O=c1[nH]cnc2[nH]c(-c3ccnc(-c4ccc(CN5CCOCC5)cc4)c3)cc12
InChIKey: XZRFKEAJVYSCFA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 387.44, ALogP 2.81, HBA 5, HBD 2, PSA 86.9, QED 0.56
Compound (SMILES): O=C(Nc1cc(-c2cc3c(=O)[nH]cnc3[nH]2)ccn1)c1ccc(C2CCCC2)cc1
InChIKey: IKZVJSKYXNFKKJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.45, ALogP 4.22, HBA 4, HBD 3, PSA 103.53, QED 0.48
Compound (SMILES): O=c1[nH]cnc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc12
InChIKey: OKXVXSCOVXIJDR-VOTSOKGWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 314.35, ALogP 3.48, HBA 3, HBD 2, PSA 74.43, QED 0.61
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: ICQSHZWOSZQXQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.55, ALogP 4.69, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O
InChIKey: QASOYNCNSYBPTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.58, ALogP 4.77, HBA 5, HBD 2, PSA 93.45, QED 0.48
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: RZKIWMZPDRGCSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.58, ALogP 4.77, HBA 5, HBD 2, PSA 93.45, QED 0.48
Compound (SMILES): CCn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIKey: OTOWLPBTZHONBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.61, ALogP 5.35, HBA 5, HBD 2, PSA 93.45, QED 0.46
Compound (SMILES): Nc1nc(SCCc2ccccc2)nc2c1[nH]c(=O)c(=O)n2Cc1ccccc1
InChIKey: DSIDQDPVRISWJS-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.48, ALogP 2.45, HBA 7, HBD 2, PSA 106.66, QED 0.29
Compound (SMILES): CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(CCCC)c2n1
InChIKey: JCYZAOZKOPTDQZ-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 323.42, ALogP 1.75, HBA 7, HBD 2, PSA 106.66, QED 0.35
Compound (SMILES): CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3cc(OC)cc(OC)c3)c2n1
InChIKey: WFQRHEWFGXVEPC-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 417.49, ALogP 2.02, HBA 9, HBD 2, PSA 125.12, QED 0.25
Compound (SMILES): CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3c(F)cccc3F)c2n1
InChIKey: LKVFFBANIMHMRD-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.42, ALogP 2.28, HBA 7, HBD 2, PSA 106.66, QED 0.29
Compound (SMILES): CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIKey: MUOUONDZFUZNIO-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 426.33, ALogP 3.31, HBA 7, HBD 2, PSA 106.66, QED 0.27
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(Cl)c(C)c1
InChIKey: OYPUPHAIQNBOIY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 296.2, ALogP 4.81, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1cccc(Cl)c1
InChIKey: LUADZZDXMMUMIJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 282.17, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(F)c(C)c1
InChIKey: KUWISOBIRVPNDN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 279.74, ALogP 4.3, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(F)c(Cl)c1
InChIKey: CPLHAFLWFOQFKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 300.16, ALogP 4.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(F)c(C(F)(F)F)c1
InChIKey: GHUHMNXJEGXLAR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 9.71 nM (pChEMBL 8.010000228881836)
Descriptors: MW 333.71, ALogP 5.01, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(Cl)c(F)c1
InChIKey: VHFYWGRJQKGNOJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 300.16, ALogP 4.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCCC(c1ccccc1)n1ccc2ccccc21
InChIKey: VDFAJYFMKVKZLC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 264.37, ALogP 3.84, HBA 2, HBD 1, PSA 16.96, QED 0.74
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3O[C@H](C)c3ccccn3)[nH]c(=O)c2nn1C
InChIKey: FCMDGPPBCUEITO-QGZVFWFLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5 by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 552.66, ALogP 2.14, HBA 10, HBD 1, PSA 139.2, QED 0.35
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3O[C@@H](C)COC)[nH]c(=O)c2nn1C
InChIKey: WKISNFXGTYNPOO-HNNXBMFYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5 by scintillation proximity assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 519.63, ALogP 1.02, HBA 10, HBD 1, PSA 135.54, QED 0.44
Compound (SMILES): CCCN1CCN(S(=O)(=O)c2cnc(O[C@@H](C)COC)c(-c3nc4c(CC)n(C)nc4c(=O)[nH]3)c2)CC1
InChIKey: OXYHJDREXPHWMX-INIZCTEOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5 by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 533.66, ALogP 1.41, HBA 10, HBD 1, PSA 135.54, QED 0.41
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3O[C@@H](C)COC)[nH]c(=O)c2nn1Cc1ccccn1
InChIKey: AXJKWRLSLUKVML-IBGZPJMESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5 by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 596.71, ALogP 1.93, HBA 11, HBD 1, PSA 148.43, QED 0.27
Compound (SMILES): Cc1ccccc1OC1c2ccccc2CC1(O)CN
InChIKey: LXXOMHAIVSCBSY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 269.34, ALogP 2.36, HBA 3, HBD 2, PSA 55.48, QED 0.9
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2C[C@@]1(O)CN
InChIKey: LXXOMHAIVSCBSY-DLBZAZTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 269.34, ALogP 2.36, HBA 3, HBD 2, PSA 55.48, QED 0.9
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1F
InChIKey: VQXFWDGKPFYMCF-DLBZAZTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 287.33, ALogP 2.45, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: OPZIFOOJYWJNSE-DLBZAZTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 303.79, ALogP 2.97, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CCc1ccccc1O[C@H]1c2ccccc2C[C@@]1(O)CNC
InChIKey: OOXPOUDWMPWCQG-RBUKOAKNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 297.4, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1OC
InChIKey: QKJSLGBMXQASRH-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 299.37, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)C(c2ccccc2Cl)C1
InChIKey: IKGWWMBDFSWXDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 20050 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.93, ALogP 5.59, HBA 3, HBD 2, PSA 47.86, QED 0.56
Compound (SMILES): Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)C(c2ccc(Cl)cc2)C1
InChIKey: ZSALNCBCUVGPNE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 23180 nM (pChEMBL 4.630000114440918)
Descriptors: MW 407.93, ALogP 5.59, HBA 3, HBD 2, PSA 47.86, QED 0.56
Compound (SMILES): Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)C(c2ccccc2O)C1
InChIKey: PEORMINJHZISKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 389.48, ALogP 4.65, HBA 4, HBD 3, PSA 68.09, QED 0.57
Compound (SMILES): Oc1ccc(C2CC(c3ccccc3O)=NN2C(=S)Nc2ccccc2)cc1
InChIKey: CGZGEJSUZRVTIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 67220 nM (pChEMBL 4.170000076293945)
Descriptors: MW 389.48, ALogP 4.65, HBA 4, HBD 3, PSA 68.09, QED 0.57
Compound (SMILES): COc1ccccc1C1CC(c2ccccc2O)=NN1C(=S)Nc1ccccc1
InChIKey: YJYMBEITSQJHQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 2, PSA 57.09, QED 0.6
Compound (SMILES): CC1(C)c2[nH]c3cc(Cl)c(Cl)cc3c2C[C@@]23CN4CCC[C@]4(C[C@@H]12)C(=O)N3
InChIKey: GZGGCZADGIBRHT-DQLDELGASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21 (DE3) cells using PNPP as substate preincubated for 5 mins followed by substrate additon and measured after 15 mins
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 404.34, ALogP 4.03, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
InChIKey: CYYDOKQRZQTSOL-UHFFFAOYSA-N
Target: Beta-ketoacyl-ACP-synthase III (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77078
Assay: Inhibition of Plasmodium falciparum FabH
Measurement: IC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 314.36, ALogP 3.39, HBA 4, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): CS(=O)(=O)c1cc(O)c2ccccc2c1O
InChIKey: LDKPKJBNGZYJSR-UHFFFAOYSA-N
Target: Beta-ketoacyl-ACP-synthase III (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77078
Assay: Inhibition of Plasmodium falciparum FabH
Measurement: IC50 = 27.45 nM (pChEMBL 7.559999942779541)
Descriptors: MW 238.26, ALogP 1.65, HBA 4, HBD 2, PSA 74.6, QED 0.74
Compound (SMILES): O=C(O)CCS(=O)(=O)c1cc(O)c2ccccc2c1O
InChIKey: AEEJSZCMSYRVSK-UHFFFAOYSA-N
Target: Beta-ketoacyl-ACP-synthase III (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77078
Assay: Inhibition of Plasmodium falciparum FabH
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 296.3, ALogP 1.5, HBA 5, HBD 3, PSA 111.9, QED 0.74
Compound (SMILES): Cc1ccc(SC2=CC(=O)c3ccccc3C2=O)cc1
InChIKey: IHRGUZGBIGODSC-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 280.35, ALogP 4.05, HBA 3, HBD 0, PSA 34.14, QED 0.83
Compound (SMILES): O=Cc1ccc(O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H](O)[C@H]2O)cc1
InChIKey: DBOHPVYLFFOFEU-DNDRQTMDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as 3,4-dihydroxy-L-phenylalanine oxidation
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 372.37, ALogP 1.44, HBA 7, HBD 2, PSA 94.45, QED 0.78
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc(Cl)c1
InChIKey: ZVNNKUFFTRPBIR-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.96, ALogP 6.96, HBA 2, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)s1)C(F)(F)F
InChIKey: BEILZWUUQVPWGE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.28, ALogP 5.23, HBA 5, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): O=c1[nH]cnc2[nH]c(-c3ccnc(/C=C/c4ccc(F)cc4)c3)cc12
InChIKey: MQODTFJRZZFYAA-ZZXKWVIFSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.34, ALogP 3.62, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: AUKXWOYKKNDADD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.61, ALogP 5.35, HBA 5, HBD 2, PSA 93.45, QED 0.46
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C2=CC(=O)C=CC2=O)O[C@H](C(=O)O)[C@H]1OC(C)=O
InChIKey: AHHKPAGDGPKBKU-KSWRQPAISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 20430 nM (pChEMBL 4.690000057220459)
Descriptors: MW 410.33, ALogP -0.73, HBA 10, HBD 1, PSA 159.57, QED 0.35
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C(=O)O)O[C@@H](C2=CC(=O)C=CC2=O)[C@@H]1OC(C)=O
InChIKey: AHHKPAGDGPKBKU-SIRPWMCASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 27610 nM (pChEMBL 4.559999942779541)
Descriptors: MW 410.33, ALogP -0.73, HBA 10, HBD 1, PSA 159.57, QED 0.35
Compound (SMILES): CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: IENZSQLHFFKROY-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 375.43, ALogP 2.14, HBA 7, HBD 2, PSA 106.66, QED 0.3
Compound (SMILES): CC1(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)CC2(CCCCC2)OO1
InChIKey: PCBPNOBJASOPBO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.94, ALogP 4.62, HBA 5, HBD 2, PSA 72.48, QED 0.53
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc21
InChIKey: CAQLNQYCCKYWJX-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 543.72, ALogP 6.22, HBA 9, HBD 2, PSA 89.36, QED 0.22
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc21
InChIKey: CLLDBMRRUZYRLR-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by cellular mechanistic assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 561.71, ALogP 6.36, HBA 9, HBD 2, PSA 89.36, QED 0.21
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc21
InChIKey: DVUHFGSLDSLHHD-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 602.54, ALogP 7.05, HBA 9, HBD 2, PSA 89.36, QED 0.18
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)nc21
InChIKey: YBYFISXTSWTCCW-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 589.76, ALogP 7.14, HBA 9, HBD 2, PSA 89.36, QED 0.16
Compound (SMILES): COC(C)(C)CCn1nc(Nc2ccccc2)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: JMFNLTDBFUBZBV-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 500.65, ALogP 4.88, HBA 9, HBD 2, PSA 83.37, QED 0.34
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cc(F)cc2C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: YUIZGPPZFYCRQD-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 546.7, ALogP 5.64, HBA 9, HBD 2, PSA 83.37, QED 0.28
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3O[C@@H](C)COC)[nH]c(=O)c2nn1CCOC
InChIKey: ZAFPETYWHMLHGN-KRWDZBQOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5 by scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 563.68, ALogP 1.13, HBA 11, HBD 1, PSA 144.77, QED 0.34
Compound (SMILES): Cc1cccc(C)c1Nc1nn(CCCN2CCCC2)c2nc(Nc3ccccc3)ncc12
InChIKey: DDBFKBRSCZHTFT-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 441.58, ALogP 5.42, HBA 7, HBD 2, PSA 70.9, QED 0.38
Compound (SMILES): OC[C@H](O)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21
InChIKey: LAOMCQARFXSSHP-CQSZACIVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 459.34, ALogP 4.36, HBA 8, HBD 4, PSA 108.12, QED 0.31
Compound (SMILES): Cc1cccc(C)c1Nc1nn(CC[C@@H](O)CO)c2nc(Nc3ccccc3)ncc12
InChIKey: QYPXYHBMOKMJRW-GOSISDBHSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.5, ALogP 3.67, HBA 8, HBD 4, PSA 108.12, QED 0.35
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1SC
InChIKey: BZEJZLOEKMOQPW-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 315.44, ALogP 3.04, HBA 4, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C
InChIKey: YLRRTJLWOJHWFB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.5, ALogP 3.54, HBA 7, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C
InChIKey: BACSZMCLZIDTIO-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.55, ALogP 3.89, HBA 7, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@@H](N(C)C)C4)cc3)ncc2F)n1C(C)C
InChIKey: BACSZMCLZIDTIO-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.55, ALogP 3.89, HBA 7, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): COc1ccc(C2CC(c3ccccc3O)=NN2C(=S)Nc2ccccc2)cc1
InChIKey: UJMMRNAGYQAGBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 2, PSA 57.09, QED 0.6
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3o1)CO2
InChIKey: PZWKXWPMVNKURA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.4, ALogP 3.59, HBA 7, HBD 1, PSA 96.29, QED 0.59
Compound (SMILES): CC(C)Oc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIKey: GSVBHFQONNWYDN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 401.47, ALogP 4.11, HBA 6, HBD 2, PSA 98.94, QED 0.53
Compound (SMILES): CC(C)Oc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3o1)CO2
InChIKey: KIWVNEOIVMYMPW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 402.45, ALogP 4.37, HBA 7, HBD 1, PSA 96.29, QED 0.54
Compound (SMILES): Nc1nccc(-c2ccc3nc(C4COc5ccc(F)cc5C4)[nH]c3c2)n1
InChIKey: KNHSCMMTXLGHKZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 361.38, ALogP 3.46, HBA 5, HBD 2, PSA 89.71, QED 0.57
Compound (SMILES): Cc1cc(C(F)(F)F)nc(N/N=C/c2ccc(Cl)cc2)n1
InChIKey: OVZOFGDIDJTJQT-CNHKJKLMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi C-terminal truncated cruzain expressed in DH5alpha Escherichia coli by well-microplate spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 314.7, ALogP 3.9, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(O)c2ccccc2c1O
InChIKey: YEDZIHZPRGSAMI-UHFFFAOYSA-N
Target: Beta-ketoacyl-ACP-synthase III (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77078
Assay: Inhibition of Plasmodium falciparum FabH
Measurement: IC50 = 278.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 300.33, ALogP 3.08, HBA 4, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
InChIKey: SMPMCULEFKQGJW-UHFFFAOYSA-N
Target: Beta-ketoacyl-ACP-synthase III (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77078
Assay: Inhibition of Plasmodium falciparum FabH
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 357.39, ALogP 3.04, HBA 5, HBD 3, PSA 103.7, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1cc(O)c2ccccc2c1O
InChIKey: SXWUEZFUYNUEML-UHFFFAOYSA-N
Target: Beta-ketoacyl-ACP-synthase III (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77078
Assay: Inhibition of Plasmodium falciparum FabH
Measurement: IC50 = 128.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.78, ALogP 3.74, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): CCCc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
InChIKey: BCECDLBGKYFWCS-UHFFFAOYSA-N
Target: Beta-ketoacyl-ACP-synthase III (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77078
Assay: Inhibition of Plasmodium falciparum FabH
Measurement: IC50 = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 342.42, ALogP 4.04, HBA 4, HBD 2, PSA 74.6, QED 0.7