lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cccc(Cl)c1F
InChIKey: FZXIXDQTLNIONE-PXNMLYILSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 403.79, ALogP 4.2, HBA 5, HBD 2, PSA 88.76, QED 0.37
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)c(Cl)c1
InChIKey: WKSTYJHGUZILRU-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.79, ALogP 4.2, HBA 5, HBD 2, PSA 88.76, QED 0.37
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cc(F)cc(Cl)c1
InChIKey: HKVHSSSXAMRGND-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 403.79, ALogP 4.2, HBA 5, HBD 2, PSA 88.76, QED 0.37
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cc(Cl)ccc1F
InChIKey: VUHPPGIFJGFHHZ-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 403.79, ALogP 4.2, HBA 5, HBD 2, PSA 88.76, QED 0.37
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)NCCC(=O)O)C1=O
InChIKey: ZWTMDRLIHVMAAH-KGLIPLIRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 404.42, ALogP -1.22, HBA 6, HBD 4, PSA 158.9, QED 0.38
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: QUQWNLSXJHOAAX-UFYCRDLUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 480.52, ALogP 0, HBA 6, HBD 4, PSA 158.9, QED 0.35
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C1=O
InChIKey: OCNDCFZDJQQEPE-ILXRZTDVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 12610 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.46, ALogP -1.38, HBA 7, HBD 5, PSA 196.2, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(Cc2cnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)s2)cc1
InChIKey: WYTLTVHUOJVHPL-UYTYNIKBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.51, ALogP 1.55, HBA 7, HBD 4, PSA 103.04, QED 0.63
Compound (SMILES): Cc1ccc(Cc2csc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1
InChIKey: KFRMLXVTBKDFAJ-IBEHDNSVSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.42, ALogP 0.56, HBA 7, HBD 4, PSA 103.04, QED 0.64
Compound (SMILES): CCc1ccc(Cc2csc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1
InChIKey: HIZZWXMURAPENC-NQNKBUKLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.45, ALogP 0.81, HBA 7, HBD 4, PSA 103.04, QED 0.63
Compound (SMILES): CCCc1ccc(Cc2csc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1
InChIKey: ITZHBZXUNQHQSH-UYTYNIKBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.48, ALogP 1.2, HBA 7, HBD 4, PSA 103.04, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(Br)c(Cc3ccccc3)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QVGAMPVQNRVHKU-RGCYKPLRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.29, ALogP 1.01, HBA 7, HBD 4, PSA 103.04, QED 0.59
Compound (SMILES): O=C1Nc2ccccc2/C1=C/C(=O)c1ccc(Br)cc1
InChIKey: UEDBOSNZRXYIME-LCYFTJDESA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 328.17, ALogP 3.67, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)cnc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WVZQOIFRERLBHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.81, ALogP 5.43, HBA 5, HBD 3, PSA 109, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)c(=O)[nH]c23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ULZMHWWYNDHBMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 491.81, ALogP 4.72, HBA 5, HBD 4, PSA 128.97, QED 0.31
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2)cc1
InChIKey: BTIFQUBBHOFLSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 509.57, ALogP 5.55, HBA 7, HBD 3, PSA 126.82, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)cnc23)cc1F
InChIKey: CYLDKZXMABYPQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.8, ALogP 5.57, HBA 5, HBD 3, PSA 109, QED 0.32
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCCCN(C)C
InChIKey: LZCANGZWXXVBTI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Activity at methyl transferase activity G9a by enzyme coupled S-adenocylehomocystein detection assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 513.73, ALogP 3.4, HBA 9, HBD 1, PSA 69.23, QED 0.46
Compound (SMILES): CNCCCOc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: OFQMBJXGHLVKIV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of methyl transferase activity of G9a assessed as inhibition of H3K9 methylation by chemiluminescence based oxygen tunneling assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 471.65, ALogP 2.27, HBA 9, HBD 2, PSA 78.02, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)cc2)cc1
InChIKey: ZVMFHSKXFRTBIG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)c2ccc(OC)cc2)cc1
InChIKey: QHJITBHWXMRQAX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2C)c(OC)c1
InChIKey: VNZNUPVNALOWSG-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.32, ALogP 3.26, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): COc1cccc(-c2csc(N/N=C3\CCCCC3C)n2)c1
InChIKey: TXFHMWOTRVTEOD-XDJHFCHBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 737.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 315.44, ALogP 4.8, HBA 5, HBD 1, PSA 46.51, QED 0.82
Compound (SMILES): COc1cccc(-c2csc(N/N=C3\CCCC(C)C3)n2)c1
InChIKey: QMAVUCVBJGVUIX-XMHGGMMESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 678.75 nM (pChEMBL 6.170000076293945)
Descriptors: MW 315.44, ALogP 4.8, HBA 5, HBD 1, PSA 46.51, QED 0.82
Compound (SMILES): COc1cccc(-c2csc(NN=C3CCC(C)CC3)n2)c1
InChIKey: RJEHXDQCZWJYOX-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 749.15 nM (pChEMBL 6.119999885559082)
Descriptors: MW 315.44, ALogP 4.8, HBA 5, HBD 1, PSA 46.51, QED 0.82
Compound (SMILES): COc1cccc(-c2csc(NN=C3CCCCCC3)n2)c1
InChIKey: QGCTUTMAJYYLBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 315.44, ALogP 4.94, HBA 5, HBD 1, PSA 46.51, QED 0.64
Compound (SMILES): COc1cccc(-c2csc(N/N=C/c3ccco3)n2)c1
InChIKey: JQIYZTZAJATACS-CXUHLZMHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 342.88 nM (pChEMBL 6.460000038146973)
Descriptors: MW 299.36, ALogP 3.86, HBA 6, HBD 1, PSA 59.65, QED 0.57
Compound (SMILES): COc1cccc(-c2csc(N/N=C(\C)c3ccco3)n2)c1
InChIKey: VLJFMSZFLPEYCT-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 333.05 nM (pChEMBL 6.480000019073486)
Descriptors: MW 313.38, ALogP 4.25, HBA 6, HBD 1, PSA 59.65, QED 0.56
Compound (SMILES): O=C(O)c1cccc2c(=O)cc(-c3ccc(Oc4ccccc4)cc3)oc12
InChIKey: BIMVSKOKCKSLBJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 358.35, ALogP 4.95, HBA 4, HBD 1, PSA 76.74, QED 0.56
Compound (SMILES): O=C(O)COc1ccccc1C(=O)/C=C/c1ccc(OCCCCOc2ccc(Cl)cc2)cc1
InChIKey: SFEWGPHCEYARMN-CXUHLZMHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.94, ALogP 5.94, HBA 5, HBD 1, PSA 82.06, QED 0.19
Compound (SMILES): O=C(O)COc1ccc(F)cc1C(=O)/C=C/c1ccc(OCCCCOc2ccc(Cl)cc2)cc1
InChIKey: PVGQVLFSGMNKNJ-WLRTZDKTSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 498.93, ALogP 6.08, HBA 5, HBD 1, PSA 82.06, QED 0.17
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(Cl)cc1F
InChIKey: UPEASQCOQGYQCR-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.79, ALogP 4.2, HBA 5, HBD 2, PSA 88.76, QED 0.37
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(Cl)c(F)c1
InChIKey: MFSHEFSAHGYTEG-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 403.79, ALogP 4.2, HBA 5, HBD 2, PSA 88.76, QED 0.37
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3ccc(Cl)cc3Cl)CC2)cc(-c2ccccc2)n1C
InChIKey: PDPOBDGYEBMUHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 485.46, ALogP 5.25, HBA 4, HBD 1, PSA 40.51, QED 0.47
Compound (SMILES): Cc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nc2Br)cc1
InChIKey: PNODIHQPDREJOA-TVKJYDDYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 430.32, ALogP 1.32, HBA 7, HBD 4, PSA 103.04, QED 0.58
Compound (SMILES): CCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nc2Br)cc1
InChIKey: DCSYNKQWFZGHEF-YMILTQATSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 444.35, ALogP 1.57, HBA 7, HBD 4, PSA 103.04, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nc2Br)cc1
InChIKey: IYHMVJQAWJGFIF-USACIQFYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 472.4, ALogP 2.31, HBA 7, HBD 4, PSA 103.04, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(Br)c(Cc3ccc(Cl)cc3)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MBVODVDAQSXUMK-RGCYKPLRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 450.74, ALogP 1.66, HBA 7, HBD 4, PSA 103.04, QED 0.56
Compound (SMILES): Cc1ccc(Cc2nc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: IZMQVDKYIDGJQB-UXXRCYHCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 385.87, ALogP 1.21, HBA 7, HBD 4, PSA 103.04, QED 0.63
Compound (SMILES): O=C1NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1
InChIKey: SKRVRVSQHUZLBW-FPLPWBNLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.25, ALogP 1.33, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C(C)Sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIKey: SZHSMACEHOEENA-JDMGRSRBSA-N
Target: Chaperone protein PapD (SINGLE PROTEIN), Escherichia coli
UniProt: P15319
Assay: Inhibition of Escherichia coli UTI89 PapD chaperon assessed as inhibition of biofilm formation
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 405.52, ALogP 4.68, HBA 5, HBD 0, PSA 48.3, QED 0.59
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)cnc23)cc1F
InChIKey: OOJVWYRPQYBDSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 451.46, ALogP 3.92, HBA 7, HBD 3, PSA 126.82, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)c(=O)[nH]c34)cc2F)n(-c2ccccc2)n1
InChIKey: AJGBJGQKMPNGPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 529.53, ALogP 4.67, HBA 7, HBD 4, PSA 146.79, QED 0.24
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)c(N)nc34)cc2F)cc1
InChIKey: CMSNZZOWVHRQHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 542.58, ALogP 5.27, HBA 8, HBD 4, PSA 152.84, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(O)c1
InChIKey: LOBCDGHHHHGHFA-GFCCVEGCSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin Eg5
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 292.36, ALogP 1.75, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): C#CCCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIKey: PHFSKRFRIKVHQU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 446.33, ALogP 3.85, HBA 8, HBD 1, PSA 88.08, QED 0.45
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCc1cn(CCOCCOCCOCCOCCOCCn2cc(CCCn3c(Sc4cc5c(cc4Br)OCO5)nc4c(N)ncnc43)nn2)nn1
InChIKey: LAMAYKFDGWAQMZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1196.97
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCCc1cn(CCOCCOCCOCCOCCOCCn2cc(CCCCn3c(Sc4cc5c(cc4Br)OCO5)nc4c(N)ncnc43)nn2)nn1
InChIKey: FMGKHVDMBHXKJG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1225.02
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCc1cn(CCOCCOCCOCCOCCOCCOCCn2cc(CCCn3c(Sc4cc5c(cc4Br)OCO5)nc4c(N)ncnc43)nn2)nn1
InChIKey: PZVIBISJBVOIMW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1241.02
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCCc1cn(CCOCCOCCOCCOCCOCCOCCn2cc(CCCCn3c(Sc4cc5c(cc4Br)OCO5)nc4c(N)ncnc43)nn2)nn1
InChIKey: GIAJVTULHUCXCU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1269.07
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCn2cc(CCCn3c(Sc4cc5c(cc4Br)OCO5)nc4c(N)ncnc43)nn2)nn1
InChIKey: NYGKLWPXWFPOGL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1285.07
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCn2cc(CCCCn3c(Sc4cc5c(cc4Br)OCO5)nc4c(N)ncnc43)nn2)nn1
InChIKey: QTERIFISQCKAJB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1313.13
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCc1cn(CCCO)nn1
InChIKey: UXRQKQKSBDBADQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 533.41, ALogP 2.66, HBA 12, HBD 2, PSA 139.02, QED 0.33
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCCc1cn(CCCO)nn1
InChIKey: MESLEVWZCOXIHY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 547.44, ALogP 3.05, HBA 12, HBD 2, PSA 139.02, QED 0.28
Compound (SMILES): CCN(CC)CCCOc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: LUGLXWUDSGZVAC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Activity at methyl transferase activity G9a by enzyme coupled S-adenocylehomocystein detection assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 513.73, ALogP 3.4, HBA 9, HBD 1, PSA 69.23, QED 0.46
Compound (SMILES): CCCN(C)CCCOc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: ZSTJJGDXIMMQRV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Activity at methyl transferase activity G9a by enzyme coupled S-adenocylehomocystein detection assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 513.73, ALogP 3.4, HBA 9, HBD 1, PSA 69.23, QED 0.46
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIKey: ILCODGITBOXMED-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 511.72, ALogP 3.15, HBA 9, HBD 1, PSA 69.23, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: AGWCBNJDPXUGEN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.32, ALogP 3.26, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)c(OC)c1
InChIKey: YWAQGIJFAUWHBN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 247.25, ALogP 2.55, HBA 4, HBD 1, PSA 60.7, QED 0.9
Compound (SMILES): COc1cccc(-c2csc(N/N=C/c3cccs3)n2)c1
InChIKey: ZKQXGPZMKWSRLU-CXUHLZMHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 457.73 nM (pChEMBL 6.340000152587891)
Descriptors: MW 315.42, ALogP 4.33, HBA 6, HBD 1, PSA 46.51, QED 0.56
Compound (SMILES): COc1cccc(-c2csc(N/N=C(\C)c3cccs3)n2)c1
InChIKey: UQNZPZWAEOTIFG-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 636.08 nM (pChEMBL 6.199999809265137)
Descriptors: MW 329.45, ALogP 4.72, HBA 6, HBD 1, PSA 46.51, QED 0.54
Compound (SMILES): COc1cccc(-c2csc(N/N=C/c3cccnc3)n2)c1
InChIKey: QRMYHVXPGHZOBH-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 537.66 nM (pChEMBL 6.269999980926514)
Descriptors: MW 310.38, ALogP 3.66, HBA 6, HBD 1, PSA 59.4, QED 0.58
Compound (SMILES): COc1cccc(-c2csc(N/N=C(\C)c3cccnc3)n2)c1
InChIKey: JMGATCXNTDSLKX-UDWIEESQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 455.16 nM (pChEMBL 6.340000152587891)
Descriptors: MW 324.41, ALogP 4.05, HBA 6, HBD 1, PSA 59.4, QED 0.57
Compound (SMILES): COc1cccc(-c2csc(N/N=C/c3ccncc3)n2)c1
InChIKey: RIQGQJZUNMQAIV-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 697.53 nM (pChEMBL 6.159999847412109)
Descriptors: MW 310.38, ALogP 3.66, HBA 6, HBD 1, PSA 59.4, QED 0.58
Compound (SMILES): N#CCOc1cc(C(=O)O)ccc1C(=O)/C=C/c1ccc(OCCCCOc2ccc(Cl)cc2)cc1
InChIKey: ZTHMJAISOYJLLS-LHHJGKSTSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 505.95, ALogP 6.07, HBA 6, HBD 1, PSA 105.85, QED 0.17
Compound (SMILES): N#CCOc1ccc(C(=O)O)cc1C(=O)/C=C/c1ccc(OCCCCOc2ccccc2)cc1
InChIKey: WBEPSBAFTHVJJQ-GXDHUFHOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 471.51, ALogP 5.42, HBA 6, HBD 1, PSA 105.85, QED 0.2
Compound (SMILES): O=C(O)c1cc(Br)cc2c(=O)c(O)c(-c3cccc(OCc4ccc5ccccc5n4)c3)oc12
InChIKey: IFMCFYHIGJSTHT-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 518.32, ALogP 5.75, HBA 6, HBD 2, PSA 109.86, QED 0.3
Compound (SMILES): CCCOc1c(-c2cccc(OCc3ccc4ccccc4n3)c2)oc2c(C(=O)O)cc(Br)cc2c1=O
InChIKey: XFKPTKWQSOXGAD-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 560.4, ALogP 6.84, HBA 6, HBD 1, PSA 98.86, QED 0.22
Compound (SMILES): O=C(O)c1cc(Br)cc2c(=O)c(OCc3ccc4ccccc4n3)c(-c3cccc(OCc4ccc5ccccc5n4)c3)oc12
InChIKey: AJCUVQGKLQCMGU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 659.49, ALogP 8.18, HBA 7, HBD 1, PSA 111.75, QED 0.17
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)cc2)ccn1
InChIKey: VQIBSZYZJIEVJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of mouse recombinant N-terminal His6-tagged Abl by radiometric kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.55, ALogP 3.23, HBA 6, HBD 2, PSA 86.8, QED 0.56
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(OCCN4CCOCC4)c4ccccc34)cc2)CC1
InChIKey: XIWBIVHGXQNDRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of mouse recombinant N-terminal His6-tagged Abl by radiometric kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.63, ALogP 3.55, HBA 6, HBD 1, PSA 57.28, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: VZONEKWHHXKRRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of mouse recombinant N-terminal His6-tagged Abl by radiometric kinase assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 498.9, ALogP 6.91, HBA 5, HBD 3, PSA 91.83, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: IKJIRGXOQLNWKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of mouse recombinant N-terminal His6-tagged Abl by radiometric kinase assay
Measurement: IC50 = 12930 nM (pChEMBL 4.889999866485596)
Descriptors: MW 493.91, ALogP 5.87, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3ccccc3Br)CC2)cc(-c2ccccc2)n1C
InChIKey: MCHASZRLOYWYKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 495.47, ALogP 4.71, HBA 4, HBD 1, PSA 40.51, QED 0.48
Compound (SMILES): COc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1OC
InChIKey: CZXBPXYQHYAPBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 476.62, ALogP 3.96, HBA 6, HBD 1, PSA 58.97, QED 0.47
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc(-c2ccccc2)n1C
InChIKey: JIUFRGXCNZAJEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 434.56, ALogP 4.08, HBA 4, HBD 1, PSA 40.51, QED 0.57
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc4cccnc34)CC2)cc(-c2ccccc2)n1C
InChIKey: HSGTXFOSGPTDRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 467.62, ALogP 4.49, HBA 5, HBD 1, PSA 53.4, QED 0.41
Compound (SMILES): CCc1ccc(Cc2nc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: YILSSRKNDFXMKP-IBEHDNSVSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 399.9, ALogP 1.46, HBA 7, HBD 4, PSA 103.04, QED 0.61
Compound (SMILES): CCCCc1ccc(Cc2nc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: XUFBLLMWNQSVAQ-UYTYNIKBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.95, ALogP 2.24, HBA 7, HBD 4, PSA 103.04, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(Cc3ccc(-c4ccccc4)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NNINXFIFUVXNLK-OUUBHVDSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 447.94, ALogP 2.57, HBA 7, HBD 4, PSA 103.04, QED 0.48
Compound (SMILES): N[C@@H](Cc1c(F)cc(O)cc1F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2[nH]1
InChIKey: VHQDQWVFVCXFSZ-TUSQITKMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.162 nM (pChEMBL 9.789999961853027)
Descriptors: MW 563.56, ALogP 2.7, HBA 6, HBD 5, PSA 161.64, QED 0.22
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2[nH]1
InChIKey: XHZHJSMIRRPOFA-TUSQITKMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.177 nM (pChEMBL 9.75)
Descriptors: MW 527.58, ALogP 2.42, HBA 6, HBD 5, PSA 161.64, QED 0.24
Compound (SMILES): COC(=O)[C@@H]1C(c2ccccc2)Sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIKey: CTNTYPDJKCOUHG-QBHOUYDASA-N
Target: Chaperone protein PapD (SINGLE PROTEIN), Escherichia coli
UniProt: P15319
Assay: Inhibition of Escherichia coli UTI89 PapD chaperon assessed as inhibition of biofilm formation
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 467.59, ALogP 6.03, HBA 5, HBD 0, PSA 48.3, QED 0.34
Compound (SMILES): Cc1sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n2c1C(=O)O
InChIKey: SDFBKWRDRQTOMW-UHFFFAOYSA-N
Target: Chaperone protein PapD (SINGLE PROTEIN), Escherichia coli
UniProt: P15319
Assay: Inhibition of Escherichia coli UTI89 PapD chaperon assessed as inhibition of biofilm formation
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.48, ALogP 4.99, HBA 4, HBD 1, PSA 58.78, QED 0.53
Compound (SMILES): O=C(O)c1c(-c2ccccc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIKey: FOJPQRMSJTVRRF-UHFFFAOYSA-N
Target: Chaperone protein PapD (SINGLE PROTEIN), Escherichia coli
UniProt: P15319
Assay: Inhibition of Escherichia coli UTI89 PapD chaperon assessed as inhibition of biofilm formation
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 451.55, ALogP 6.35, HBA 4, HBD 1, PSA 58.78, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)cc1
InChIKey: VLASGDMSOKSPOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 527.56, ALogP 5.69, HBA 7, HBD 3, PSA 126.82, QED 0.27
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)c(=O)[nH]c34)cc2F)cc1
InChIKey: DVQPRRWWCJGYPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 543.56, ALogP 4.98, HBA 7, HBD 4, PSA 146.79, QED 0.23
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)cnc23)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: UIDNCQUUZXEZBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.91, ALogP 6.15, HBA 6, HBD 3, PSA 109, QED 0.27
Compound (SMILES): CC1=C(C(=O)c2ccccc2)C(c2cccc(O)c2)NC(=S)N1C
InChIKey: JGBBILLMZPWNFU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of recombinant human His-tagged Eg5 (1 to 368 residues) assessed as reduction in ATPase activity by Bradford reagent based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.43, ALogP 3.41, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): O=C1CCCC2=C1[C@H](c1cccc(O)c1)NC(=S)N2
InChIKey: BJTGVSGWTIUCSM-ZDUSSCGKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin Eg5
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.34, ALogP 1.92, HBA 3, HBD 3, PSA 61.36, QED 0.68
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c1cccc(O)c1
InChIKey: RUOOPLOUUAYNPY-AWEZNQCLSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin Eg5
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 302.4, ALogP 2.55, HBA 3, HBD 3, PSA 61.36, QED 0.7
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: VSKQPWCCYSFMOY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Activity at methyl transferase activity G9a by enzyme coupled S-adenocylehomocystein detection assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 525.74, ALogP 3.54, HBA 9, HBD 1, PSA 69.23, QED 0.5
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCC(C)C
InChIKey: BHTMDPGDPXZJBX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (913 to 1193 residues) (unknown origin) using peptide H3 (1 to 25 residues) as substrate pretreated for 5 mins followed by substrate addition by Thioglo reagent based enzyme coupled SAH detection assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 484.69, ALogP 4.1, HBA 8, HBD 1, PSA 65.99, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1
InChIKey: CFFUCEHTAUTSAT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): COc1cccc(-c2csc(N/N=C(\C)c3ccncc3)n2)c1
InChIKey: PPUDDXFCSCHPAW-UDWIEESQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 324.41, ALogP 4.05, HBA 6, HBD 1, PSA 59.4, QED 0.57
Compound (SMILES): COc1cccc(-c2csc(N/N=C/c3cccc4ccccc34)n2)c1
InChIKey: UZUQBPYPQWBNBK-LPYMAVHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 359.45, ALogP 5.42, HBA 5, HBD 1, PSA 46.51, QED 0.38
Compound (SMILES): COc1cccc(-c2csc(N/N=C/c3cccc4c3OCO4)n2)c1
InChIKey: HGCPHWHDQXQZHF-DJKKODMXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 874.69 nM (pChEMBL 6.059999942779541)
Descriptors: MW 353.4, ALogP 3.99, HBA 7, HBD 1, PSA 64.97, QED 0.55
Compound (SMILES): COc1cccc(-c2csc(N/N=C/c3c[nH]c4ccccc34)n2)c1
InChIKey: SMSZRHMUMGAFIE-SRZZPIQSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 413.81 nM (pChEMBL 6.380000114440918)
Descriptors: MW 348.43, ALogP 4.75, HBA 5, HBD 2, PSA 62.3, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: BBZXKDAPACZAMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of mouse recombinant N-terminal His6-tagged Abl by radiometric kinase assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 532.65, ALogP 7.03, HBA 7, HBD 3, PSA 109.65, QED 0.22
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)ccn1
InChIKey: HOHLGEPKIHZUGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of mouse recombinant N-terminal His6-tagged Abl by radiometric kinase assay
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 498.59, ALogP 5.67, HBA 6, HBD 3, PSA 110.17, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2)ccn1
InChIKey: RQLWMLCETYOBRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of mouse recombinant N-terminal His6-tagged Abl by radiometric kinase assay
Measurement: IC50 = 572.4 nM (pChEMBL 6.239999771118164)
Descriptors: MW 474.57, ALogP 3.62, HBA 6, HBD 3, PSA 98.83, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OCCN2CCOCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: CYTGCHOMPXDYOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of mouse recombinant N-terminal His6-tagged Abl by radiometric kinase assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 443.85, ALogP 4.71, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): Cc1ccc2cccc(N3CCN(CCCNC(=O)c4cc(-c5ccccc5)n(C)c4C)CC3)c2n1
InChIKey: GYTRINPMPBZDFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 481.64, ALogP 4.8, HBA 5, HBD 1, PSA 53.4, QED 0.39
Compound (SMILES): N[C@@H](Cc1c(F)cc(O)cc1F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: ZTUUPZLTZQOFHG-URXFXBBRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 505.53, ALogP 2.69, HBA 5, HBD 4, PSA 124.34, QED 0.32
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: JKXJJLHYGBYWBT-URXFXBBRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.913 nM (pChEMBL 9.039999961853027)
Descriptors: MW 469.55, ALogP 2.41, HBA 5, HBD 4, PSA 124.34, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: UYLUQCREUVDEDF-RWVHMXOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 974.13, ALogP -0.22, HBA 12, HBD 12, PSA 350.57, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c(F)cc(O)cc1F)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: BBXVKTVPOYINAV-PJJOLMOESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.241 nM (pChEMBL 9.619999885559082)
Descriptors: MW 982.05, ALogP -0.56, HBA 12, HBD 12, PSA 350.57, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNCc1ccccc1)C(=O)O
InChIKey: JSIHJYXAUYNRRM-CHQNGUEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 586.73, ALogP 3.36, HBA 6, HBD 5, PSA 144.99, QED 0.19
Compound (SMILES): N[C@@H](Cc1c(F)cc(O)cc1F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNCc1ccccc1)C(=O)O
InChIKey: LJRXUMNWBYPTNF-AWCRTANDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 153.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 594.66, ALogP 3.02, HBA 6, HBD 5, PSA 144.99, QED 0.19
Compound (SMILES): Cc1cccc(-c2sc3c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n3c2C(=O)O)c1
InChIKey: QMESSRIVMDANKZ-UHFFFAOYSA-N
Target: Chaperone protein PapD (SINGLE PROTEIN), Escherichia coli
UniProt: P15319
Assay: Inhibition of Escherichia coli UTI89 PapD chaperon assessed as inhibition of biofilm formation
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 465.57, ALogP 6.66, HBA 4, HBD 1, PSA 58.78, QED 0.32
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)c(=O)[nH]c23)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BSEREXRCITZTEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.91, ALogP 5.44, HBA 6, HBD 4, PSA 128.97, QED 0.2
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)cnc23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIKey: BPAYIIUTFDSNJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 505.45, ALogP 5.63, HBA 6, HBD 3, PSA 109, QED 0.24
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)c(=O)[nH]c23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIKey: ZCEOYHFMWRJIDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.45, ALogP 4.93, HBA 6, HBD 4, PSA 128.97, QED 0.17
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)c(C)nc23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIKey: MNOYYJIUBWNEAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.48, ALogP 5.94, HBA 6, HBD 3, PSA 109, QED 0.22
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C/C=C/CF
InChIKey: SGCXLJVGGMOGGK-PMWAWBRWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 335.39, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C/C=C/CF
InChIKey: LMVDJMCDHZLBFE-PMWAWBRWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 351.85, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Br)cc1)N2C/C=C/CF
InChIKey: FXIKVFNIIRHKBX-PMWAWBRWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 396.3, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1cccc(-c2csc(N/N=C(\C)c3cc4ccccc4oc3=O)n2)c1
InChIKey: XQGSFPQEQYBHHJ-YDZHTSKRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 391.45, ALogP 4.76, HBA 7, HBD 1, PSA 76.72, QED 0.3