lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: JJBWEBWBMNYISO-NUKHGBOJSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of purified Bacillus subtilis MraY assessed as incorporation of MurNAc-[14C]pentapeptide into lipid 1 after 30 mins
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1070.25
Compound (SMILES): Cc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c2n1
InChIKey: JWXQDSJKVIYMHR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 10 mins by spectrophotometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.37, ALogP 4.05, HBA 5, HBD 1, PSA 68.01, QED 0.53
Compound (SMILES): CCc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c2n1
InChIKey: URZYTJCGTHKZPQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 10 mins by spectrophotometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.4, ALogP 4.3, HBA 5, HBD 1, PSA 68.01, QED 0.5
Compound (SMILES): Cc1cc(Nc2cc(-c3ccccc3)c(C#N)c(Sc3ccc(NC(=O)C(C)C)cc3)n2)n[nH]1
InChIKey: OAWUTXXHDFGWCY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of phosphotransferase activity of recombinant aurora A expressed in HeLa cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 468.59, ALogP 6.14, HBA 6, HBD 3, PSA 106.49, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cc1
InChIKey: HGMSKESQUCLBIT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of phosphotransferase activity of recombinant aurora A expressed in HeLa cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 378.46, ALogP 4.15, HBA 6, HBD 3, PSA 106.49, QED 0.62
Compound (SMILES): CCCCCCSc1nc(Nc2cc(C)[nH]n2)cc(C)c1C#N
InChIKey: HMVWSTKBLKPBOV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of phosphotransferase activity of recombinant aurora A expressed in HeLa cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 329.47, ALogP 4.71, HBA 5, HBD 2, PSA 77.39, QED 0.54
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IQGQQMKTQGVWKG-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 458.4, ALogP 4.66, HBA 2, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: XQCHBKZHGOEFPQ-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 501.43, ALogP 3.43, HBA 3, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): CC(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: QJHLLGCMNXHDQT-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 515.45, ALogP 3.77, HBA 3, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: ORYLQLGPWPORPN-VXNXHJTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 580.69, ALogP -0.82, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: UXNDGPPTVKDIOD-QAXCHELISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 820.84, ALogP 3.39, HBA 7, HBD 7, PSA 206.97, QED 0.06
Compound (SMILES): CCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1
InChIKey: XOFZLAVJKGISHX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase-2alpha assessed as relaxation of supercoiled pBR322 DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 343.38, ALogP 2.39, HBA 6, HBD 3, PSA 91.93, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)nc1
InChIKey: FEFYXGFJVNPYLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.43, ALogP 3.09, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): O=C1Cc2c([nH]c3ccncc23)-c2ccccc2N1
InChIKey: WOUDPYBESPZALS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 249.27, ALogP 2.72, HBA 2, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): O=C(CC1CC1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: JBBKLEDLQXROBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.38, ALogP 3.27, HBA 4, HBD 1, PSA 65.79, QED 0.94
Compound (SMILES): O=C(c1cccc2c(F)cccc12)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: TZKIDZOMYHTMJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.44, ALogP 5.07, HBA 4, HBD 1, PSA 65.79, QED 0.51
Compound (SMILES): O=C(c1ccccc1-c1ccc(F)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: AIHWPPDVXDZNAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.47, ALogP 5.58, HBA 4, HBD 1, PSA 65.79, QED 0.45
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: ZXFOPKJCYUZUSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.48, ALogP 5.57, HBA 5, HBD 1, PSA 75.02, QED 0.44
Compound (SMILES): O=C(c1cccc(Oc2ccccc2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: RATDJMAJNMTSHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 435.48, ALogP 5.57, HBA 5, HBD 1, PSA 75.02, QED 0.44
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1F)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: FXGFLCBREGNIRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.37, ALogP 4.94, HBA 4, HBD 1, PSA 65.79, QED 0.6
Compound (SMILES): O=C(c1ccc(F)cc1C(F)(F)F)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: XABDVGMMNSRCQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.37, ALogP 4.94, HBA 4, HBD 1, PSA 65.79, QED 0.6
Compound (SMILES): O=C(c1ccc(C(F)(F)F)c(F)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: ZTMVSRJEQFNODC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 429.37, ALogP 4.94, HBA 4, HBD 1, PSA 65.79, QED 0.6
Compound (SMILES): O=C(c1ccc(F)c(C(F)(F)F)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: SRXDEZJWOBHNKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 429.37, ALogP 4.94, HBA 4, HBD 1, PSA 65.79, QED 0.6
Compound (SMILES): O=C(c1cc(F)cc(C(F)(F)F)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: DXTJGSQKTCJUPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 429.37, ALogP 4.94, HBA 4, HBD 1, PSA 65.79, QED 0.6
Compound (SMILES): O=C(c1cncc(-c2cccs2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: GWUQEBWTNKRESH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.68, QED 0.5
Compound (SMILES): O=C(c1cccc(-n2cccn2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: TWIBJRRRYBAZFC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 3.96, HBA 6, HBD 1, PSA 83.61, QED 0.55
Compound (SMILES): O=C(c1cccc(-n2cnnn2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: DPQUNZAIATXZMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.43, ALogP 2.75, HBA 8, HBD 1, PSA 109.39, QED 0.55
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])o1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: HLSXAUPSRRLUKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.34, ALogP 3.28, HBA 7, HBD 1, PSA 122.07, QED 0.55
Compound (SMILES): O=C(c1ccc(Br)o1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WNEROHGKDZHSKR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.24, ALogP 4.13, HBA 5, HBD 1, PSA 78.93, QED 0.7
Compound (SMILES): CCOc1cccc2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)oc12
InChIKey: RYVYKTUEZLLCFU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 4.92, HBA 6, HBD 1, PSA 88.16, QED 0.49
Compound (SMILES): O=C(c1ccc[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: HWIJNEYNLNZLHH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.11, HBA 4, HBD 2, PSA 81.58, QED 0.77
Compound (SMILES): O=C(c1cccs1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: FZEFXBSMKLLKED-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 3.84, HBA 5, HBD 1, PSA 65.79, QED 0.78
Compound (SMILES): O=C(c1ccc(-c2ccccc2)o1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: VGJNRXMQJWJBGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 409.45, ALogP 5.04, HBA 5, HBD 1, PSA 78.93, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)o2)cc1
InChIKey: XVQJFVHBYCQBFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.47, ALogP 5.35, HBA 5, HBD 1, PSA 78.93, QED 0.48
Compound (SMILES): CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5c(O)cc(O)cc5O[C@@]431)C2=O
InChIKey: XCRBRZWMQVMPIY-OJVGWFQVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli assessed as reduction in p-nitrophenol formation using p-nitrophenyl phosphate as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 396.44, ALogP 3.46, HBA 6, HBD 2, PSA 93.06, QED 0.74
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O
InChIKey: CBJCQKZZWUEEQY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 380.44, ALogP 5.08, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)ccc3oc12
InChIKey: ZHJQVNDLFGICFY-VCHYOVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 448.56, ALogP 6.81, HBA 5, HBD 3, PSA 90.9, QED 0.27
Compound (SMILES): COc1c(O)cc2oc3cc(OC(C)=O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: XBUXBXPGTBOXOX-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.5, ALogP 5.31, HBA 7, HBD 2, PSA 106.2, QED 0.23
Compound (SMILES): COc1c(OC(C)=O)cc2oc3cc(OC(C)=O)c(CC=C(C)C)c(OC(C)=O)c3c(=O)c2c1CC=C(C)C
InChIKey: XGJHNMLLMGPBFT-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.58, ALogP 5.75, HBA 9, HBD 0, PSA 118.34, QED 0.15
Compound (SMILES): COc1cc2oc3c(C)c(OC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC
InChIKey: MABUETXAZCIAOZ-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.55, ALogP 6, HBA 6, HBD 1, PSA 78.13, QED 0.35
Compound (SMILES): COc1c(OC(=O)c2ccccc2)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: PZHXWXLAJJOECM-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.57, ALogP 6.6, HBA 7, HBD 2, PSA 106.2, QED 0.12
Compound (SMILES): COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CCC(C)(C)O)OC(C)(C)CC4.O
InChIKey: AGICHXJUBGIUTK-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.48, ALogP 4.17, HBA 7, HBD 3, PSA 109.36, QED 0.54
Compound (SMILES): CC(=O)Oc1ccc2oc3c(C/C=C(\C)CCC=C(C)C)c(OC(C)=O)c(CC=C(C)C)c(O)c3c(=O)c2c1
InChIKey: PKXJDDMCXDGNNA-UDWIEESQSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.63, ALogP 7.25, HBA 7, HBD 1, PSA 103.04, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)C(C)C
InChIKey: ATNOUPFYBMVFLD-RSLFNQERSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 550.95, ALogP -1.78, HBA 8, HBD 7, PSA 245.37, QED 0.1
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(C)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: NPNUFIXGALUZRZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 379.49, ALogP 4.92, HBA 5, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): C=CCc1c(Nc2ccc(C(=O)O)cc2)nc(-c2ccccc2)nc1C(C)C
InChIKey: VCXNFBIOGNEURL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 5.44, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): C=CCc1c(CCC)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: WPMZETGHAVFGAJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.46, ALogP 5.27, HBA 4, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): C=CCc1c(C)nc(-c2cccs2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: SYBOCZJFEMYMOY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.43, ALogP 4.68, HBA 5, HBD 2, PSA 75.11, QED 0.63
Compound (SMILES): C=CCc1c(C)nc(-c2ccsc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: WWYXEOMOYWZPDT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 351.43, ALogP 4.68, HBA 5, HBD 2, PSA 75.11, QED 0.63
Compound (SMILES): C=CCc1c(C)nc(-c2csc(C)n2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: PECOMLIPOQECGB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.45, ALogP 4.39, HBA 6, HBD 2, PSA 88, QED 0.63
Compound (SMILES): C=CCc1c(C)nc(-c2ccccn2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: MHCWSHWAOXNNGR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 346.39, ALogP 4.02, HBA 5, HBD 2, PSA 88, QED 0.66
Compound (SMILES): C=CCc1c(C)nc(-c2cnccn2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: SIBPGAJIJPREGJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 347.38, ALogP 3.41, HBA 6, HBD 2, PSA 100.89, QED 0.66
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(C)cc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: HTOSQCGNJVWEKE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 359.43, ALogP 4.93, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): C=CCc1c(C)nc(-c2cccc(C)c2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: HQXPUTJFJJCXLE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 359.43, ALogP 4.93, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(OC)cc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: KYVOIUJNNSBQDA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 375.43, ALogP 4.63, HBA 5, HBD 2, PSA 84.34, QED 0.59
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(C)s2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: UASOFUZZCCDMMA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.46, ALogP 4.99, HBA 5, HBD 2, PSA 75.11, QED 0.6
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: OSQRMCACOQBPNN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 381.46, ALogP 4.69, HBA 6, HBD 2, PSA 84.34, QED 0.58
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: QFFPGRMEIADSOR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 359.43, ALogP 4.55, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(C)cc2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: XZHAMGLLUYODTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 373.46, ALogP 4.86, HBA 4, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): C=CCc1c(C)nc(-c2cccc(C)c2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: WUMLYRUOCJWVIM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.46, ALogP 4.86, HBA 4, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(OC)cc2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: BGZQSZZZEVNBPB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.46, ALogP 4.56, HBA 5, HBD 2, PSA 84.34, QED 0.55
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: ZMAUDELELCYNKX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 395.48, ALogP 4.62, HBA 6, HBD 2, PSA 84.34, QED 0.54
Compound (SMILES): CCc1c(C)nc(-c2ccc(SC)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: YLAIOOHSDYVNRC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 399.54, ALogP 5.17, HBA 6, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): CCc1c(C)nc(-c2ccc(Br)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: UFSSHDACKMUIBN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.34, ALogP 5.21, HBA 5, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: FDVSPBLZPJMXFV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 387.89, ALogP 5.1, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): CCc1c(C)nc(-c2cc(Br)c(C)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: PPZMBSPWXBMUSV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 446.37, ALogP 5.52, HBA 5, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): CCc1c(C)nc(-c2ccc(F)s2)nc1Nc1ccc(CC(=O)O)cc1F
InChIKey: CXBHAEGCPVKQMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.43, ALogP 4.72, HBA 5, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIKey: SNKWIWHCDHQOKB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using peptide substrate Rh-EVNLDAEFKQuencher by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 629.6, ALogP 8.23, HBA 8, HBD 1, PSA 85.59, QED 0.16
Compound (SMILES): Cc1cc(C)nc(N/C(=N\C(=O)N2c3ccccc3Sc3ccccc32)Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: SQOLEEWNZSMGAF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using peptide substrate Rh-EVNLDAEFKQuencher by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 511.57, ALogP 6.3, HBA 6, HBD 2, PSA 125.65, QED 0.14
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)N(c3ccccc3)c3ccc4ccccc4c3)n2)cc1
InChIKey: DTSMWMHXVPOCNT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using peptide substrate Rh-EVNLDAEFKQuencher by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 612.15, ALogP 9.56, HBA 5, HBD 0, PSA 66.22, QED 0.16
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1
InChIKey: KUCNQAWXKKEWKJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using peptide substrate Rh-EVNLDAEFKQuencher by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 513.03, ALogP 6.48, HBA 8, HBD 1, PSA 77.75, QED 0.27
Compound (SMILES): Cc1nc(N/C(=N\C(=O)Nc2ccccc2)NC(=O)Nc2ccccc2)nc2ccccc12
InChIKey: AGXZZJOGIFNFEQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using peptide substrate Rh-EVNLDAEFKQuencher by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 439.48, ALogP 4.76, HBA 4, HBD 4, PSA 120.4, QED 0.27
Compound (SMILES): O=C(CSc1nnc(Cc2c[nH]c3ccccc23)n1Cc1ccccc1)c1c[nH]c2ccccc12
InChIKey: YHGVDBOUQMZJIV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using peptide substrate Rh-EVNLDAEFKQuencher by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 477.59, ALogP 5.85, HBA 5, HBD 2, PSA 79.36, QED 0.21
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N(c1cnn(Cc2ccc(Cl)c(Cl)c2)c1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: CJFOTKBNGZVNHH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using peptide substrate Rh-EVNLDAEFKQuencher by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 680.23, ALogP 6.35, HBA 6, HBD 0, PSA 89.34, QED 0.23
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: KWPZJHDJDNNJCS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using peptide substrate Rh-EVNLDAEFKQuencher by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.52, ALogP 5.93, HBA 6, HBD 1, PSA 108.92, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1
InChIKey: UUVGORWUJOEGHW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using peptide substrate Rh-EVNLDAEFKQuencher by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 478.6, ALogP 4.16, HBA 8, HBD 2, PSA 101.8, QED 0.37
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2s1)Nc1ccccc1F
InChIKey: QAIMXGRABZAGBL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using peptide substrate Rh-EVNLDAEFKQuencher by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 578.74, ALogP 6.08, HBA 10, HBD 2, PSA 99.17, QED 0.24
Compound (SMILES): N#Cc1c(NC(=O)COC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)sc2c1CCCC2
InChIKey: UVOFFIFUGBNYOK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using peptide substrate Rh-EVNLDAEFKQuencher by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 540.67, ALogP 5.9, HBA 8, HBD 1, PSA 104.97, QED 0.17
Compound (SMILES): N#Cc1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc2sc3c(c2C#N)CCCCCC3)sc2c1CCCCCC2
InChIKey: XTZIDZWATABSGT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using peptide substrate Rh-EVNLDAEFKQuencher by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 666.66, ALogP 7.99, HBA 6, HBD 2, PSA 105.78, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(C2SCCC(=O)N2Cc2ccccc2)cc1
InChIKey: USOQSXIGNMPKGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent assay
Measurement: IC50 = 17150 nM (pChEMBL 4.769999980926514)
Descriptors: MW 361.49, ALogP 3.25, HBA 4, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(C2SCCC(=O)N2CCc2ccccc2)cc1
InChIKey: WNYAMJLZANBXDA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent assay
Measurement: IC50 = 15980 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.52, ALogP 3.3, HBA 4, HBD 0, PSA 54.45, QED 0.8
Compound (SMILES): CCCN1C(=O)CCSC1c1ccc(S(C)(=O)=O)cc1
InChIKey: ZAJCFIDMYFWECY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent assay
Measurement: IC50 = 14120 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.44, ALogP 2.46, HBA 4, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): CCCCN1C(=O)CCSC1c1ccc(S(C)(=O)=O)cc1
InChIKey: ATHPXLRNNFYYKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 327.47, ALogP 2.85, HBA 4, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): CCCCCN1C(=O)CCSC1c1ccc(S(C)(=O)=O)cc1
InChIKey: VHPQDQVJBTUVDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent assay
Measurement: IC50 = 14910 nM (pChEMBL 4.829999923706055)
Descriptors: MW 341.5, ALogP 3.24, HBA 4, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): CCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RKSBPFMNOJWYSB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 256.35, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)o2)cc1
InChIKey: YFYWFDSIULCLPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 439.47, ALogP 5.05, HBA 6, HBD 1, PSA 88.16, QED 0.47
Compound (SMILES): O=C(c1cc(-c2ccccc2)no1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: QMIDUCZMFDIDEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.43, ALogP 4.43, HBA 6, HBD 1, PSA 91.82, QED 0.54
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: PVQAUJNCHGGQBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 410.43, ALogP 4.43, HBA 6, HBD 1, PSA 91.82, QED 0.54
Compound (SMILES): O=C(c1cc(-c2ccco2)on1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: CGRWJHIINBAVDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 400.39, ALogP 4.03, HBA 7, HBD 1, PSA 104.96, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)no2)c1
InChIKey: RISYHKUHNQHYMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 440.46, ALogP 4.44, HBA 7, HBD 1, PSA 101.05, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)no2)cc1
InChIKey: RLZYEROKZLONOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 440.46, ALogP 4.44, HBA 7, HBD 1, PSA 101.05, QED 0.49
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: GGZOCCRMEBZMPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 454.44, ALogP 4.16, HBA 8, HBD 1, PSA 110.28, QED 0.49
Compound (SMILES): O=C(c1cc(-c2ccccc2O)on1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: CVKWDOFHMOYATG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426.43, ALogP 4.14, HBA 7, HBD 2, PSA 112.05, QED 0.51
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: DQTWXLMKCQSFPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 440.53, ALogP 5.21, HBA 6, HBD 1, PSA 78.68, QED 0.47
Compound (SMILES): Cc1nc(-c2cccnc2)sc1C(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: VJATZUYJQRVTHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 441.52, ALogP 4.61, HBA 7, HBD 1, PSA 91.57, QED 0.5
Compound (SMILES): Cc1nc(-c2cnccn2)sc1C(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: HJKASTJWCRVZNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 442.5, ALogP 4, HBA 8, HBD 1, PSA 104.46, QED 0.51
Compound (SMILES): O=C(c1ccc(-c2ccccc2)[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: MOCOGWBLXIBCJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.46, ALogP 4.77, HBA 4, HBD 2, PSA 81.58, QED 0.51
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)OCCO3)n[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: UXUOXVNCQHNJTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 467.49, ALogP 3.94, HBA 7, HBD 2, PSA 112.93, QED 0.47
Compound (SMILES): O=C(c1cc(-c2cccs2)n[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: ILDHGPXJMRGGTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 415.48, ALogP 4.23, HBA 6, HBD 2, PSA 94.47, QED 0.52
Compound (SMILES): O=C(c1[nH]nc2c1CCC2)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: FOQSVLDJVDVXNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 373.42, ALogP 2.99, HBA 5, HBD 2, PSA 94.47, QED 0.74
Compound (SMILES): O=C(c1cn2c(n1)sc1ccccc12)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: ILBQALSZULTGSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.5, ALogP 4.64, HBA 7, HBD 1, PSA 83.09, QED 0.44
Compound (SMILES): O=C(c1cc2c(s1)CCC2)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: CGXGKKFHLCFONP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 389.48, ALogP 4.33, HBA 5, HBD 1, PSA 65.79, QED 0.73
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)cs1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: ATAUOOPVMMPBEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 459.96, ALogP 6.16, HBA 5, HBD 1, PSA 65.79, QED 0.4
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: YYZRXWKRWAPYMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.96, ALogP 6.16, HBA 5, HBD 1, PSA 65.79, QED 0.4
Compound (SMILES): O=C(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: XMTVESXRQJESQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type human B-Raf after 3 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.68, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: MZGJGYHVBXLOMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.56, ALogP 4.45, HBA 7, HBD 1, PSA 95.75, QED 0.47
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: CPXNCBSLYGVQAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.45, ALogP 3.2, HBA 6, HBD 1, PSA 106.65, QED 0.72
Compound (SMILES): c1ccc(Sc2cccc(N3CCNCC3)c2)cc1
InChIKey: JIORHHHBXADHQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor in human tsA201 cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 270.4, ALogP 3.25, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): COc1ccc(Sc2cccc(N3CCNCC3)c2)cc1
InChIKey: LGCDXLLRIIQQTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor in human tsA201 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 300.43, ALogP 3.26, HBA 4, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Cc1ccccc1Sc1ccc2c(c1)N1CCNCC1C2
InChIKey: BWJVVDXMXAHTNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor in human tsA201 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 296.44, ALogP 3.48, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1cccc(Sc2ccc3c(c2)N2CCNCC2C3)c1
InChIKey: DDQVUJBVMCTIEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor in human tsA201 cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 296.44, ALogP 3.48, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1ccc(Sc2ccc3c(c2)N2CCNCC2C3)cc1
InChIKey: YBTSCTHXWDQAOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor in human tsA201 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 296.44, ALogP 3.48, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): COc1ccccc1Sc1ccc2c(c1)N1CCNCC1C2
InChIKey: MHYZFHCMIPBSLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor in human tsA201 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 312.44, ALogP 3.18, HBA 4, HBD 1, PSA 24.5, QED 0.94