lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c4ccccc34)ccnc2[nH]c1=O
InChIKey: CSQZPTZTXIAXKW-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 523.45, ALogP 6.37, HBA 5, HBD 3, PSA 109, QED 0.24
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2C/C=C/CF
InChIKey: YANGDSFZAMQEBP-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 443.3, ALogP 3.93, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C/C=C/CF
InChIKey: XZWRXMFAFBSAJC-OWANBTPYSA-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 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 331.43, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C
InChIKey: AULLUGALUBVBDD-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Activity at methyl transferase activity SET8/preSet7 by enzyme coupled S-adenocylehomocystein detection assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.7, ALogP 2.24, HBA 10, HBD 1, PSA 78.46, QED 0.45
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MCMMCRYPQBNCPH-ZQRMPTRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DPDPE from rat mu opioid receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1N)C(=O)O
InChIKey: MNABVDFXXRNXPM-VJANTYMQSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase by FRET assay
Measurement: Ki = 972.9 nM (pChEMBL 6.010000228881836)
Descriptors: MW 692.73, ALogP -3.83, HBA 10, HBD 14, PSA 383.91, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: YUUZAORGNTXPTH-MUGJNUQGSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase by FRET assay
Measurement: Ki = 1710.7 nM (pChEMBL 5.769999980926514)
Descriptors: MW 664.72, ALogP -2.96, HBA 10, HBD 12, PSA 348.03, QED 0.03
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(OC)c3)CC2)c1C
InChIKey: ZGUZODALWPITEN-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 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 474.65, ALogP 4.82, HBA 5, HBD 1, PSA 49.74, QED 0.43
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(OC)c3OC)CC2)c1C
InChIKey: YDUDKJGTXYBWJM-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 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 504.68, ALogP 4.83, HBA 6, HBD 1, PSA 58.97, QED 0.38
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cc(F)ccc3F)CC2)c1C
InChIKey: GLNYEIITSMNOCW-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 = 1006 nM (pChEMBL 6)
Descriptors: MW 480.6, ALogP 5.09, HBA 4, HBD 1, PSA 40.51, QED 0.43
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C.Cl
InChIKey: ASOVUEAYNUYTLF-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 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 512.62, ALogP 5.83, HBA 4, HBD 1, PSA 40.51, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(N)=O)N(C)C
InChIKey: MTUOGMXYYQVUNR-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 = 511.4 nM (pChEMBL 6.289999961853027)
Descriptors: MW 395.5, ALogP 1.92, HBA 4, HBD 2, PSA 86.87, QED 0.81
Compound (SMILES): CN(C)[C@@H](Cc1c(F)cc(O)cc1F)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: BVCFCSMNJSVLMS-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 = 596.4 nM (pChEMBL 6.21999979019165)
Descriptors: MW 403.43, ALogP 1.58, HBA 4, HBD 2, PSA 86.87, QED 0.79
Compound (SMILES): CN(C)[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: GSBVHKFSYMIBEJ-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 = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 367.45, ALogP 1.3, HBA 4, HBD 2, PSA 86.87, QED 0.83
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
InChIKey: PRMWGUBFXWROHD-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-2 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 349.39, ALogP 4.44, HBA 4, HBD 0, PSA 58.68, QED 0.55
Compound (SMILES): Nc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c4ccccc34)ccnc2[nH]c1=O
InChIKey: JFBYEBWUFLYJOU-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 524.43, ALogP 5.65, HBA 6, HBD 4, PSA 135.02, QED 0.22
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(Oc2ccnc3[nH]c(=O)c(C(F)(F)F)nc23)c2ccccc12
InChIKey: OBNOJVPSMKBZSG-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 577.42, ALogP 7.08, HBA 5, HBD 3, PSA 109, QED 0.2
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)n(-c2ccccc2)n1
InChIKey: XJBQSGXAJXTXAC-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 545.6, ALogP 6.39, HBA 7, HBD 3, PSA 126.82, QED 0.23
Compound (SMILES): Cc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc34)ccnc2[nH]c1=O
InChIKey: GWOFQUMBWYKHFL-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 559.63, ALogP 6.7, HBA 7, HBD 3, PSA 126.82, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)c(N)nc34)c3ccccc23)n(-c2ccccc2)n1
InChIKey: PZTDBPYUSLFPMJ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 560.62, ALogP 5.97, HBA 8, HBD 4, PSA 152.84, QED 0.2
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)cc1
InChIKey: SMWGCUOXWXYZPF-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 = 10 nM (pChEMBL 8)
Descriptors: MW 559.63, ALogP 6.7, HBA 7, HBD 3, PSA 126.82, QED 0.22
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)c(C)nc34)c3ccccc23)cc1
InChIKey: YMXZIONZPMRKQD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 573.66, ALogP 7.01, HBA 7, HBD 3, PSA 126.82, QED 0.2
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)c(N)nc34)c3ccccc23)cc1
InChIKey: FYKJSVRVWQQAKJ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 574.65, ALogP 6.28, HBA 8, HBD 4, PSA 152.84, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3ncc(=O)[nH]c23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VVZAITGOEUJALE-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.81, ALogP 5.43, HBA 5, HBD 3, PSA 109, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3ncc(=O)[nH]c23)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: YWOXGHUXIOAVME-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 459.36, ALogP 4.91, HBA 5, HBD 3, PSA 109, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3ncc(=O)[nH]c23)cc1F
InChIKey: PBHPDNBOQXHOTQ-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.8, ALogP 5.57, HBA 5, HBD 3, PSA 109, QED 0.32
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: SZNYUUZOQHNEKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl E255V mutant
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 547.54, ALogP 6.08, HBA 6, HBD 2, PSA 103.35, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccccc3)nc2N(C)C1=O
InChIKey: JWXZQEPPXRGVKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 532.53, ALogP 6.38, HBA 5, HBD 2, PSA 90.46, QED 0.31
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)cn1
InChIKey: QWIPVJLMPGXZNA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at Sprague-Dawley rat dorsal root ganglion TRPV1 assessed as inhibition of pH (5.0 to 5.5)-induced receptor activation
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 436.32, ALogP 5.26, HBA 6, HBD 1, PSA 76.48, QED 0.44
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)nc1
InChIKey: WJKGAKDYWUNBSY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at Sprague-Dawley rat dorsal root ganglion TRPV1 assessed as inhibition of pH (5.0 to 5.5)-induced receptor activation
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 436.32, ALogP 5.26, HBA 6, HBD 1, PSA 76.48, QED 0.44
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc4cccnc34)CC2)c1C
InChIKey: WYBQEAZJHLUAGT-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 495.67, ALogP 5.36, HBA 5, HBD 1, PSA 53.4, QED 0.32
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)N(C)CCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: IEWFOUIWCVNBEV-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 486.7, ALogP 5.77, HBA 4, HBD 0, PSA 31.72, QED 0.38
Compound (SMILES): Cc1c(C(=O)N(C)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIKey: XEIRMWXVTBJAKS-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 499.49, ALogP 5.59, HBA 4, HBD 0, PSA 31.72, QED 0.42
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)N(C)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl
InChIKey: PRTPKXGHEAWNMM-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 527.54, ALogP 6.46, HBA 4, HBD 0, PSA 31.72, QED 0.32
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RXZBMPWDPOLZGW-XMRMVWPWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 837.06, ALogP 2.21, HBA 17, HBD 5, PSA 216.89, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: LMXOHSDXUQEUSF-YECHIGJVSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of GST-fused human recombinant PRMT1 after 90 mins by SDS-PAGE based scintillation counting
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 381.39, ALogP -2.06, HBA 11, HBD 6, PSA 208.65, QED 0.31
Compound (SMILES): CCC1(C)CC(=O)NC(=O)C1
InChIKey: ORRZGUBHBVWWOP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 155.2, ALogP 0.84, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): NCCNCCCNCCN
InChIKey: UWMHHZFHBCYGCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration method
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 160.26, ALogP -1.53, HBA 4, HBD 4, PSA 76.1, QED 0.33
Compound (SMILES): CN(C)CCN(C)CCN(C)CCN(C)C
InChIKey: DWFKOMDBEKIATP-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 230.4, ALogP -0.03, HBA 4, HBD 0, PSA 12.96, QED 0.55
Compound (SMILES): NCCNc1cccc2ccccc12
InChIKey: NULAJYZBOLVQPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 186.26, ALogP 2.21, HBA 2, HBD 2, PSA 38.05, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4ncc(=O)[nH]c34)cc2)cc1
InChIKey: MQOYVBIOLBQUDH-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 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 509.57, ALogP 5.55, HBA 7, HBD 3, PSA 126.82, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4ncc(=O)[nH]c34)cc2F)n(-c2ccccc2)n1
InChIKey: YPXMGOVZCUPJKA-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 513.53, ALogP 5.38, HBA 7, HBD 3, PSA 126.82, QED 0.29
Compound (SMILES): Cc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)c2[nH]c1=O
InChIKey: CVSCUCWOAMDPDM-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 527.56, ALogP 5.69, HBA 7, HBD 3, PSA 126.82, QED 0.27
Compound (SMILES): COc1cc(OC)c(C2CCN(C)C2CO)c(O)c1-c1cc(-c2ccccc2Cl)[nH]n1
InChIKey: QOSFZNMAGBGKDS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 443.93, ALogP 3.9, HBA 6, HBD 3, PSA 90.84, QED 0.53
Compound (SMILES): COc1cc(OC)c(C2CCN(C)C2CO)c(O)c1-c1cc(-c2ccc([N+](=O)[O-])cc2Cl)[nH]n1
InChIKey: WZUZZJOQIBQWOW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 488.93, ALogP 3.81, HBA 8, HBD 3, PSA 133.98, QED 0.34
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)C1CCCCN1
InChIKey: DXHPRGWXTHSUDR-YWSVKIIXSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Trypanosoma brucei brucei recombinant 24-SMT
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 403.65, ALogP 4.9, HBA 3, HBD 3, PSA 52.49, QED 0.61
Compound (SMILES): O=C(NCCCNCCCCNCCCNC(=O)C(F)(F)F)C(F)(F)F
InChIKey: RYJYHDWBXOJJKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 394.36, ALogP 1.08, HBA 4, HBD 4, PSA 82.26, QED 0.28
Compound (SMILES): O=C(NCCNCCCNCCNC(=O)C(F)(F)F)C(F)(F)F
InChIKey: OOCHSWKGVKRYIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration method
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 352.28, ALogP -0.09, HBA 4, HBD 4, PSA 82.26, QED 0.33
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4nc(N)c(=O)[nH]c34)cc2F)cc1
InChIKey: AXTIWSJTDAGPLY-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 542.58, ALogP 5.27, HBA 8, HBD 4, PSA 152.84, QED 0.24
Compound (SMILES): CSc1cc(Oc2ccnc3ncc(=O)[nH]c23)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SMLAFWVCDIXCKC-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 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 521.91, ALogP 6.15, HBA 6, HBD 3, PSA 109, QED 0.27
Compound (SMILES): CSc1cc(Oc2ccnc3ncc(=O)[nH]c23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIKey: ARZCVFBDVGTDQF-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 505.45, ALogP 5.63, HBA 6, HBD 3, PSA 109, QED 0.24
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccnc3nc(-c4nnccc4C(F)(F)F)ccc23)nc1
InChIKey: CFSIXJDTQZHPLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at Sprague-Dawley rat dorsal root ganglion TRPV1 assessed as inhibition of pH (5.0 to 5.5)-induced receptor activation
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.32, ALogP 5.26, HBA 6, HBD 1, PSA 76.48, QED 0.44
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccco1
InChIKey: KDYJZZRGSCMQNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.23, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)c2ccccc21
InChIKey: QRPKNPKHGNUFGK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.88, ALogP 3.82, HBA 6, HBD 2, PSA 105.23, QED 0.63
Compound (SMILES): O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(O)c2)C(=O)c2cc(O)c(O)cc2-3)-c2cc(O)c(O)cc21
InChIKey: USHRRYVVGLGHAL-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACLY (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 697.65, ALogP 4.21, HBA 12, HBD 9, PSA 221.14, QED 0.12
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(C)c1C(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: JSWAKFCFHYGXHP-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.43, ALogP 5.16, HBA 3, HBD 2, PSA 51.37, QED 0.52
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n(C)c1-c1ccccc1.Cl
InChIKey: ZRSGNWBZNUVUML-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.46, ALogP 5.17, HBA 4, HBD 1, PSA 40.51, QED 0.52
Compound (SMILES): CCCn1c(C)c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)c1-c1ccccc1.Cl
InChIKey: ODUVRQPVBYEEGM-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 513.51, ALogP 6.04, HBA 4, HBD 1, PSA 40.51, QED 0.4
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(C)c1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: WNHZBINCGFACEQ-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.46, ALogP 5.55, HBA 3, HBD 2, PSA 51.37, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(-c3c(OC)cc(OC)c(C4CCN(C)C4CO)c3O)n[nH]2)c(OC)c1
InChIKey: LIIRKJMRPQGWKE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 469.54, ALogP 3.26, HBA 8, HBD 3, PSA 109.3, QED 0.46
Compound (SMILES): CC(=O)NCCNc1cccc2ccccc12
InChIKey: HZYHRPXUOHTHQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 228.29, ALogP 2.39, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CSc1cc(Oc2ccnc3ncc(=O)[nH]c23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: BOKMHJFRQJNDAN-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 = 101 nM (pChEMBL 7)
Descriptors: MW 541.64, ALogP 5.96, HBA 8, HBD 3, PSA 126.82, QED 0.23
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(Oc2ccnc3ncc(=O)[nH]c23)c2ccccc12
InChIKey: BCIWUUZULNRCNE-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 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 509.42, ALogP 6.07, HBA 5, HBD 3, PSA 109, QED 0.26
Compound (SMILES): Cc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c4ccccc34)c2[nH]c1=O
InChIKey: PYCUSJMABHJQEQ-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 523.45, ALogP 6.37, HBA 5, HBD 3, PSA 109, QED 0.24
Compound (SMILES): C[C@H]1OC(=O)[C@H]1NC(=O)CCc1ccccc1
InChIKey: VHLKBVCMCIBYBW-SKDRFNHKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: NAAA Assay: Recombinant NAAA or native rat lung NAAA was incubated at 37 °C. for 30 min in 0.2 ml of sodium hydrogen phosphate buffer (50 mM, pH 5.0) containing 0.1% Triton X-100, 3 mM dithiothreitol (DTT) and 50 mM heptadecenoylethanolamide as substrate. The reaction was terminated by the addition of 0.2 ml cold methanol containing 1 mmol of heptadecanoic acid (HDA, NuChek Prep, Elysian, Minn.). Samples were analyzed by LC/MS (liquid chromatography/mass spectrometry). Heptadecanoic acid was eluted on an XDB Eclipse C18 column isocratically at 2.2 ml/min for 1 min with a solvent mixture of 95% methanol and 5% water, both containing 0.25% acetic acid and 5 mM ammonium acetate. The column temperature was 50 °C. ESI was in the negative mode, capillary voltage was 4 kV, and fragmentor voltage was 100 V. N2 was used as drying gas at a flow rate of 13 liters/min and a temperature of 350 °C. Nebulizer pressure was set at 60 psi.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 1.05, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccnc3)cc2C1
InChIKey: JYFFQMUEOPGGBU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 2.54, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccnc3F)cc2C1
InChIKey: IYSOHQIRVSYPNJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(F)nc3)cc2C1
InChIKey: QXQSUBKWSHMXDP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)cnc23)nc1
InChIKey: VUYOFYXGESQXFL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 436.32, ALogP 5.26, HBA 6, HBD 1, PSA 76.48, QED 0.44
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(OC)c2)c1
InChIKey: CEMSMUYIQPCAOH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: LWOMBHVRHLEMNU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 245.23, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccc(Cl)cc4)[nH]c3C)CC2)c1C.Cl
InChIKey: XMJXEWWTSPGULA-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 465.04, ALogP 5.2, HBA 3, HBD 2, PSA 51.37, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccc(Cl)cc4)n(C)c3C)CC2)c1C.Cl
InChIKey: BDSUDJVPVKTNFN-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 479.07, ALogP 5.21, HBA 4, HBD 1, PSA 40.51, QED 0.47
Compound (SMILES): COc1cc(OC)c(C2CCN(C)C2CO)c(O)c1-c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: LFGATCGYVQHAHD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.48, ALogP 3.39, HBA 6, HBD 3, PSA 90.84, QED 0.56
Compound (SMILES): CC1(C)Oc2cc(N3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: WBXCUQWWPZCILV-CSGPRAOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.5, ALogP 3.71, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): CC1(C)Oc2cc(N3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: WBXCUQWWPZCILV-VUBGUDATSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 385.5, ALogP 3.71, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): CC1(C)Oc2cc(C(=O)N3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: IALBTTKONUUVMI-WPLRUFMQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.51, ALogP 3.34, HBA 5, HBD 2, PSA 79.23, QED 0.74
Compound (SMILES): CC1(C)Oc2cc(C(=O)N3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: IALBTTKONUUVMI-NEGCCWJISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.51, ALogP 3.34, HBA 5, HBD 2, PSA 79.23, QED 0.74
Compound (SMILES): Nc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c4ccccc34)c2[nH]c1=O
InChIKey: APNHOLHSUFXQBY-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 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 524.43, ALogP 5.65, HBA 6, HBD 4, PSA 135.02, QED 0.22
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(Oc2ccnc3nc(C(F)(F)F)c(=O)[nH]c23)c2ccccc12
InChIKey: QBYFHCHRYMRGLJ-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 577.42, ALogP 7.08, HBA 5, HBD 3, PSA 109, QED 0.2
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4ncc(=O)[nH]c34)c3ccccc23)n(-c2ccccc2)n1
InChIKey: RIGYEXCYVAFLGH-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 545.6, ALogP 6.39, HBA 7, HBD 3, PSA 126.82, QED 0.23
Compound (SMILES): Cc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc34)c2[nH]c1=O
InChIKey: MGXQYMXBHLZJIT-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 559.63, ALogP 6.7, HBA 7, HBD 3, PSA 126.82, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4nc(N)c(=O)[nH]c34)c3ccccc23)n(-c2ccccc2)n1
InChIKey: GZLUSKKVLZNIIS-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 560.62, ALogP 5.97, HBA 8, HBD 4, PSA 152.84, QED 0.2
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4nc(C)c(=O)[nH]c34)c3ccccc23)cc1
InChIKey: KMZDOSYNFYOWNE-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 = 176 nM (pChEMBL 6.75)
Descriptors: MW 573.66, ALogP 7.01, HBA 7, HBD 3, PSA 126.82, QED 0.2
Compound (SMILES): CN(C)c1nc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)ccnc2[nH]1
InChIKey: NBCIUMIGGFIGPF-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 528.59, ALogP 6.08, HBA 7, HBD 3, PSA 112.99, QED 0.25
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]nnc34)cc2F)cc1
InChIKey: LOZIBMVVCPJBSI-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 500.54, ALogP 5.72, HBA 7, HBD 3, PSA 122.64, QED 0.28
Compound (SMILES): O=C(N[C@H]1COC1=O)c1ccc2ccccc2c1
InChIKey: TZJSJMLTEDDSKK-LBPRGKRZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: NAAA Assay: Recombinant NAAA or native rat lung NAAA was incubated at 37 °C. for 30 min in 0.2 ml of sodium hydrogen phosphate buffer (50 mM, pH 5.0) containing 0.1% Triton X-100, 3 mM dithiothreitol (DTT) and 50 mM heptadecenoylethanolamide as substrate. The reaction was terminated by the addition of 0.2 ml cold methanol containing 1 mmol of heptadecanoic acid (HDA, NuChek Prep, Elysian, Minn.). Samples were analyzed by LC/MS (liquid chromatography/mass spectrometry). Heptadecanoic acid was eluted on an XDB Eclipse C18 column isocratically at 2.2 ml/min for 1 min with a solvent mixture of 95% methanol and 5% water, both containing 0.25% acetic acid and 5 mM ammonium acetate. The column temperature was 50 °C. ESI was in the negative mode, capillary voltage was 4 kV, and fragmentor voltage was 100 V. N2 was used as drying gas at a flow rate of 13 liters/min and a temperature of 350 °C. Nebulizer pressure was set at 60 psi.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 241.25, ALogP 1.5, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)c(C)n1
InChIKey: SAJCBJSFCCCGCI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.48, ALogP 3.16, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cncc(C#N)c3)cc2C1
InChIKey: KGEABTFMCTZXTF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.42, HBA 4, HBD 1, PSA 82.85, QED 0.93
Compound (SMILES): Cc1ccncc1-c1ccc2c(c1)CC(NS(=O)(=O)C(C)C)C2
InChIKey: SZKJWXCCFDRJTF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)cn1
InChIKey: OCJKHBCJMIOPJS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1Cc2ccc(-c3ccc(F)nc3)cc2C1
InChIKey: QXQSUBKWSHMXDP-MRXNPFEDSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)nc3)cc2C1
InChIKey: QXQSUBKWSHMXDP-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): NC(=O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1
InChIKey: YPYYPOYQUMYMKR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at Sprague-Dawley rat dorsal root ganglion TRPV1 assessed as inhibition of pH (5.0 to 5.5)-induced receptor activation
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 479.34, ALogP 4.36, HBA 7, HBD 2, PSA 119.57, QED 0.42
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1
InChIKey: KHKSGOZKLITAPF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: NMTSYEXYLBWACN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 245.23, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccccc2Cl)c2cccc(OC)c12
InChIKey: FGYRHGAPMDJCSK-ODLFYWEKSA-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 413.86, ALogP 4.54, HBA 6, HBD 1, PSA 77.76, QED 0.27
Compound (SMILES): CCn1c(-c2ccc(Cl)cc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C.Cl
InChIKey: GOKKWBKIGNJYKO-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 493.1, ALogP 5.7, HBA 4, HBD 1, PSA 40.51, QED 0.41
Compound (SMILES): CCCn1c(-c2ccc(Cl)cc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C.Cl
InChIKey: LMNFUDPLNOKROB-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 507.12, ALogP 6.09, HBA 4, HBD 1, PSA 40.51, QED 0.36
Compound (SMILES): Cc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: XKJNEXXERPZSTJ-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 505.88, ALogP 5.89, HBA 3, HBD 2, PSA 51.37, QED 0.39
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccc(Cl)cc2)n1C
InChIKey: CJPJTYFLNNQHDT-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 519.9, ALogP 5.9, HBA 4, HBD 1, PSA 40.51, QED 0.39
Compound (SMILES): CC1(C)Oc2cc(CN3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: KELDZFKBKQRPFY-POCWUERESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 399.53, ALogP 3.7, HBA 5, HBD 2, PSA 62.16, QED 0.79
Compound (SMILES): CC1(C)Oc2cc(CN3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: KELDZFKBKQRPFY-NTRNGXRESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.53, ALogP 3.7, HBA 5, HBD 2, PSA 62.16, QED 0.79
Compound (SMILES): CC1(C)Oc2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: OSQRZXJNNIYCQD-FVTWXQEKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.57, ALogP 4.51, HBA 4, HBD 3, PSA 78.79, QED 0.65
Compound (SMILES): CC1(C)Oc2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: OSQRZXJNNIYCQD-CJXGPQQQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 425.57, ALogP 4.51, HBA 4, HBD 3, PSA 78.79, QED 0.65
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(S)nc34)cc2F)cc1
InChIKey: YRKFIZQSPNRQSV-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 531.62, ALogP 6.61, HBA 7, HBD 4, PSA 109.75, QED 0.19
Compound (SMILES): O=C1CNc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c2N1
InChIKey: IXERUVYCHKROPF-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 461.38, ALogP 5.04, HBA 5, HBD 4, PSA 104.38, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3NCC(=O)N4)cc2F)cc1
InChIKey: STNXTCJLAQAMBN-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 529.58, ALogP 5.81, HBA 7, HBD 4, PSA 122.2, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Oc2ccnc3[nH]c(=O)cnc23)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: KZGFFASOKAYDRI-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 459.36, ALogP 4.91, HBA 5, HBD 3, PSA 109, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)cn1
InChIKey: OCJKHBCJMIOPJS-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94