lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(C)(C)c1ccc([C@H]2CCC[C@H](O)C2)c(OC)c1
InChIKey: GZSDLXNECOWUFY-WMZOPIPTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrometry analysis
Measurement: Ki = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 318.5, ALogP 5.57, HBA 2, HBD 1, PSA 29.46, QED 0.67
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@H]2CCC[C@H](O)C2)cc1
InChIKey: CICRJVLFNFCUOX-ICSRJNTNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrometry analysis
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 302.5, ALogP 5.95, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cccc(Cl)c1
InChIKey: AWYMLNCXZAWWHC-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.8, ALogP 4.06, HBA 5, HBD 2, PSA 88.76, QED 0.38
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(Cl)cc1
InChIKey: TUAUKUIOXXKHHS-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 385.8, ALogP 4.06, HBA 5, HBD 2, PSA 88.76, QED 0.38
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cccc(F)c1Cl
InChIKey: QLQZCLUMIAQICS-PXNMLYILSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer
Measurement: IC50 = 12740 nM (pChEMBL 4.889999866485596)
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)cc1Cl
InChIKey: ZRDTVRVUBKJSLJ-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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)ccc1Cl
InChIKey: GVGXZBYYIKEWGT-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 403.79, ALogP 4.2, HBA 5, HBD 2, PSA 88.76, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]cnc23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: LVIJEEVEKUYFAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 449.34, ALogP 5.69, HBA 4, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(S)nc23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: SUBOABYYNMAFDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 481.41, ALogP 5.98, HBA 5, HBD 4, PSA 91.93, QED 0.21
Compound (SMILES): CN(C)c1nc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)ccnc2[nH]1
InChIKey: NRTMTKOKWUMVGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 492.41, ALogP 5.76, HBA 5, HBD 3, PSA 95.17, QED 0.31
Compound (SMILES): CN(C)Cc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)ccnc2[nH]1
InChIKey: HAHVGUBMSYWFDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.44, ALogP 5.75, HBA 5, HBD 3, PSA 95.17, QED 0.29
Compound (SMILES): CN(C)c1cnc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)ccnc2n1
InChIKey: YUHXATLIIACRDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 540.6, ALogP 6.15, HBA 8, HBD 2, PSA 110.09, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3nc(N4CCOCC4)cnc23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: LTOAWKXCLMDTOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 546.46, ALogP 5.59, HBA 7, HBD 2, PSA 101.5, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4nc(N5CCOCC5)cnc34)cc2F)n(-c2ccccc2)n1
InChIKey: HSQFEXKGMDKYHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 582.64, ALogP 5.92, HBA 9, HBD 2, PSA 119.32, QED 0.25
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4nc(N5CCOCC5)cnc34)cc2F)cc1
InChIKey: LHCBNTOOOXLESF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 596.67, ALogP 6.23, HBA 9, HBD 2, PSA 119.32, QED 0.24
Compound (SMILES): CNc1cnc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)ccnc2n1
InChIKey: UDNXYKVDZJLJST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 490.39, ALogP 5.8, HBA 6, HBD 3, PSA 101.06, QED 0.31
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCN(C)C
InChIKey: PTRSMGYKEMPQRR-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 biotin-ARTKQTARKST peptide as substrate pretreated for 15 mins followed by substrate addition measured after 2 hrs in presence of SAM by chemiluminescence-based oxygen tunnelling assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.65, ALogP 2.23, HBA 9, HBD 1, PSA 69.23, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OC)c2)cc1
InChIKey: JVSYKMQEVJDAIF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1cccc(NC(=O)c2ccco2)c1
InChIKey: ARJHLCDDEHJQRC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 217.22, ALogP 2.54, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2C)cc1
InChIKey: UNUVMKPIDQGEKC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCCCC/C(C)=N/Nc1nc(-c2cccc(OC)c2)cs1
InChIKey: VOVDTABKBZQSFZ-CPNJWEJPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 317.46, ALogP 5.19, HBA 5, HBD 1, PSA 46.51, QED 0.41
Compound (SMILES): CCC/C(C)=N/Nc1nc(-c2cccc(OC)c2)cs1
InChIKey: HTVBLMMHXWSOQV-GZTJUZNOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 871.47 nM (pChEMBL 6.059999942779541)
Descriptors: MW 289.4, ALogP 4.41, HBA 5, HBD 1, PSA 46.51, QED 0.63
Compound (SMILES): CCC(CC)=NNc1nc(-c2cccc(OC)c2)cs1
InChIKey: MMCARMNPJSRYKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 771.82 nM (pChEMBL 6.110000133514404)
Descriptors: MW 289.4, ALogP 4.41, HBA 5, HBD 1, PSA 46.51, QED 0.63
Compound (SMILES): COc1cccc(-c2csc(NN=C(C)C)n2)c1
InChIKey: IQNHFOZMEVUNAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 261.35, ALogP 3.63, HBA 5, HBD 1, PSA 46.51, QED 0.68
Compound (SMILES): COc1cccc(-c2csc(NN=C3CCCCC3)n2)c1
InChIKey: ALZMUCKWNAIHOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 31.87 nM (pChEMBL 7.5)
Descriptors: MW 301.42, ALogP 4.55, HBA 5, HBD 1, PSA 46.51, QED 0.84
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1c(F)cccc1Cl
InChIKey: ABHMLSZZVJVUDO-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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)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 strand transfer
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 strand transfer
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 strand transfer
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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)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 strand transfer
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 404.42, ALogP -1.22, HBA 6, HBD 4, PSA 158.9, QED 0.38
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
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: Inhibition of methyl transferase activity of G9a assessed as inhibition of H3K9 methylation by chemiluminescence based oxygen tunneling assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 513.73, ALogP 3.4, HBA 9, HBD 1, PSA 69.23, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)cc2)cc1
InChIKey: ZVMFHSKXFRTBIG-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 = 398.1 nM (pChEMBL 6.400000095367432)
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: 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 = 1412.5 nM (pChEMBL 5.849999904632568)
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: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 12.22 nM (pChEMBL 7.909999847412109)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 35.49 nM (pChEMBL 7.449999809265137)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 29.54 nM (pChEMBL 7.53000020980835)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 313.38, ALogP 4.25, HBA 6, HBD 1, PSA 59.65, QED 0.56
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 strand transfer
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
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 strand transfer
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 485.46, ALogP 5.25, HBA 4, HBD 1, PSA 40.51, QED 0.47
Compound (SMILES): O=C1NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1
InChIKey: SKRVRVSQHUZLBW-FPLPWBNLSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.25, ALogP 1.33, HBA 4, HBD 2, PSA 75.27, QED 0.68
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 542.58, ALogP 5.27, HBA 8, HBD 4, PSA 152.84, QED 0.24
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: Inhibition of methyl transferase activity of G9a assessed as inhibition of H3K9 methylation by chemiluminescence based oxygen tunneling assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
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: Inhibition of methyl transferase activity of G9a assessed as inhibition of H3K9 methylation by chemiluminescence based oxygen tunneling assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
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: Activity at methyl transferase activity G9a by enzyme coupled S-adenocylehomocystein detection assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 3777 nM (pChEMBL 5.420000076293945)
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: 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 = 5623.4 nM (pChEMBL 5.25)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 493.83 nM (pChEMBL 6.309999942779541)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 551.38 nM (pChEMBL 6.260000228881836)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 3.81 nM (pChEMBL 8.420000076293945)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 310.38, ALogP 3.66, HBA 6, HBD 1, PSA 59.4, QED 0.58
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)cc2)ccn1
InChIKey: VQIBSZYZJIEVJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant full-length GST-tagged B-Raf by radiometric kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant full-length GST-tagged B-Raf by radiometric kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant full-length GST-tagged B-Raf by radiometric kinase assay
Measurement: IC50 = 180.1 nM (pChEMBL 6.739999771118164)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant full-length GST-tagged B-Raf by radiometric kinase assay
Measurement: IC50 < 1 nM (pChEMBL 9)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 467.62, ALogP 4.49, HBA 5, HBD 1, PSA 53.4, QED 0.41
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 225.1 nM (pChEMBL 6.650000095367432)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 683.9 nM (pChEMBL 6.170000076293945)
Descriptors: MW 527.58, ALogP 2.42, HBA 6, HBD 5, PSA 161.64, QED 0.24
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 521.91, ALogP 6.15, HBA 6, HBD 3, PSA 109, QED 0.27
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: Inhibition of methyl transferase activity of G9a assessed as inhibition of H3K9 methylation by chemiluminescence based oxygen tunneling assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 biotin-ARTKQTARKST peptide as substrate pretreated for 15 mins followed by substrate addition measured after 2 hrs in presence of SAM by chemiluminescence-based oxygen tunnelling assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
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 Nonpermissive Temperature. (Class of assay: confirmatory) 
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 116.38 nM (pChEMBL 6.929999828338623)
Descriptors: MW 324.41, ALogP 4.05, HBA 6, HBD 1, PSA 59.4, QED 0.57
Compound (SMILES): COc1cccc(-c2csc(N/N=C/c3c[nH]c4ccccc34)n2)c1
InChIKey: SMSZRHMUMGAFIE-SRZZPIQSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 799.69 nM (pChEMBL 6.099999904632568)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant full-length GST-tagged B-Raf by radiometric kinase assay
Measurement: IC50 = 413.9 nM (pChEMBL 6.380000114440918)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant full-length GST-tagged B-Raf by radiometric kinase assay
Measurement: IC50 = 236.7 nM (pChEMBL 6.630000114440918)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant full-length GST-tagged B-Raf by radiometric kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant full-length GST-tagged B-Raf by radiometric kinase assay
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 66.9 nM (pChEMBL 7.170000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 154.3 nM (pChEMBL 6.809999942779541)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 4.05 nM (pChEMBL 8.390000343322754)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 594.66, ALogP 3.02, HBA 6, HBD 5, PSA 144.99, QED 0.19
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H](R,S)-citalopram HBr from human SERT
Measurement: Ki = 357.4 nM (pChEMBL 6.449999809265137)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H](R,S)-citalopram HBr from human SERT
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H](R,S)-citalopram HBr from human SERT
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB by fluorimetry
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 391.45, ALogP 4.76, HBA 7, HBD 1, PSA 76.72, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PVNAJCHBKOKIIB-KKYBWPPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human opioid delta receptor expressed in mouse HN9.10 cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1267.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PVNAJCHBKOKIIB-BHXQQXLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human opioid delta receptor expressed in mouse HN9.10 cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1267.43
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DKZNWZVQLFXZER-YRMIJQASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human opioid delta receptor expressed in mouse HN9.10 cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1477.71
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DKZNWZVQLFXZER-JHOFKJSISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human opioid delta receptor expressed in mouse HN9.10 cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1477.71
Compound (SMILES): CN(C)c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIKey: AKJKGSPZKUCMLG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 275.3, ALogP 1.97, HBA 5, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1C.Cl
InChIKey: UZOQQWLFKZUEAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 513.51, ALogP 6.12, HBA 4, HBD 1, PSA 40.51, QED 0.35
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Br)c3)CC2)c1C
InChIKey: WEARRJZMFZNKLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 523.52, ALogP 5.58, HBA 4, HBD 1, PSA 40.51, QED 0.37
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1C
InChIKey: LXGOBFZKOTZTKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 1408 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.65, ALogP 4.82, HBA 5, HBD 1, PSA 49.74, QED 0.43
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNCc1ccccc1)C(=O)O
InChIKey: DUFCSNMDSADLDA-AWCRTANDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 1649 nM (pChEMBL 5.78000020980835)
Descriptors: MW 558.68, ALogP 2.75, HBA 6, HBD 5, PSA 144.99, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N(C)C
InChIKey: MDTMCHLPEWCDEO-SFTDATJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 2435 nM (pChEMBL 5.610000133514404)
Descriptors: MW 396.49, ALogP 2.52, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): CN(C)[C@@H](Cc1c(F)cc(O)cc1F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: ORCYNGZEHSYSOL-OALUTQOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 573.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 404.41, ALogP 2.18, HBA 4, HBD 2, PSA 81.08, QED 0.8
Compound (SMILES): CN(C)[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: XZXBDVWXAUGEJM-OALUTQOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 1234 nM (pChEMBL 5.909999847412109)
Descriptors: MW 368.43, ALogP 1.9, HBA 4, HBD 2, PSA 81.08, QED 0.84
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)c(C)nc23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: PWOGXCVNXUUYBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 555.66, ALogP 6.27, HBA 8, HBD 3, PSA 126.82, QED 0.21
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)cnc23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1
InChIKey: YTDHTKGXXMJUSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 555.66, ALogP 6.27, HBA 8, HBD 3, PSA 126.82, QED 0.21
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)c(C)nc23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1
InChIKey: OSZSWXZVFKFWQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 569.69, ALogP 6.58, HBA 8, HBD 3, PSA 126.82, QED 0.2