lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(N4CC[C@H](O)C(F)(F)C4)n3)cc2n1C(C)C
InChIKey: SXBQBMPZTKSXKA-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H292 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 3.06, HBA 8, HBD 2, PSA 91.99, QED 0.69
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc([C@@H](C)O)n4[C@H](C)C(F)(F)F)n2)C[C@H]1F
InChIKey: BOPSHQJEVUOWPS-JXFSHQFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del (746 to 750) deletion mutant phosphorylation in erlotinib-resistant human PC9 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 483.47, ALogP 3.7, HBA 9, HBD 2, PSA 101.22, QED 0.51
Compound (SMILES): C[C@@H](O)c1nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc2n1[C@H](C)C(F)(F)F
InChIKey: ORCJXEWMAFCVBL-BLTAXRJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del (746 to 750) deletion mutant phosphorylation in erlotinib-resistant human PC9 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 469.44, ALogP 3.05, HBA 9, HBD 3, PSA 112.22, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCCCC4)c3)nc(N)n2)o1
InChIKey: PBMSGYLASRAPFN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 9.54 nM (pChEMBL 8.020000457763672)
Descriptors: MW 362.43, ALogP 3.92, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: WFQULWZJBCEQEF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): CN(C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: YBQMWLLRLIGAAD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 307.4, ALogP 3.46, HBA 4, HBD 1, PSA 51.38, QED 0.78
Compound (SMILES): CNCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: YQSBFISINXPDKZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 293.37, ALogP 3.12, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1.Cl.Cl.Cl
InChIKey: OWMNSJZHKZKUAJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 306.41, ALogP 3.49, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl.Cl.Cl
InChIKey: YLIQNSDDJGJSMW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 2, PSA 60.17, QED 0.75
Compound (SMILES): CNCc1cncc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl.Cl
InChIKey: RDBIEICONZKFIZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 294.36, ALogP 2.51, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: NINBBPOPLGIVTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 380.38, ALogP 2.62, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: PZOQSUYOGAZBNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 482.39, ALogP 4.29, HBA 5, HBD 2, PSA 104.81, QED 0.33
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)C2CCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: ISMBRRPDCJTJQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 406.41, ALogP 3.15, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)C2CCCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: SASAAWYRQFDQHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 420.44, ALogP 3.54, HBA 5, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: WIKFKAUWDRVREJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1
InChIKey: WXQJLYIEDLXERF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 4.39, HBA 5, HBD 2, PSA 104.81, QED 0.42
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: WZVXQYZKRZTNMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: NFYTUNJMFBDOIS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: AYNPREOOEAUVFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 3.27, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(C)c23)c1F
InChIKey: NTJWGAMUBSMNEW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 2.93, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncnc(OC)c23)c1F
InChIKey: UOAWSIVVNJAGDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 392.41, ALogP 2.49, HBA 6, HBD 2, PSA 114.04, QED 0.6
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: WRGPIGGAVZQKSB-ZSEJDYQNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin after 15 mins using Bz-Ile-Glu(g-OR)-Gly-Arg-p-nitroanilide as substrate
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 1228.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DAZKRYLEGWSBDU-RSOQHMFVSA-N
Target: Plasminogen (SINGLE PROTEIN), Mus musculus
UniProt: P20918
Assay: Inhibition of mouse plasmin after 15 mins using H-D-Ile-Pro-Arg-p-nitroanilide as substrate
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 1221.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LECDADCSAFKFQE-LEXUIDAJSA-N
Target: Plasminogen (SINGLE PROTEIN), Mus musculus
UniProt: P20918
Assay: Inhibition of mouse plasmin after 15 mins using H-D-Ile-Pro-Arg-p-nitroanilide as substrate
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1278.62
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHKHDWZCCRSLRV-GAHVENFSSA-N
Target: Plasminogen (SINGLE PROTEIN), Mus musculus
UniProt: P20918
Assay: Inhibition of mouse plasmin after 15 mins using H-D-Ile-Pro-Arg-p-nitroanilide as substrate
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1260.56
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human dopamine transporter stably expressed in HEK293 cells after 30 mins by neurotransmitter transporter uptake assay
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: VXOBXKQLNWYQPQ-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 582.58, ALogP 5.33, HBA 6, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)C2
InChIKey: DDWKZSOZZLKEKY-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 583.47, ALogP 5.62, HBA 6, HBD 0, PSA 85.16, QED 0.29
Compound (SMILES): CCS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: GEWSELRSYBADTB-RPVQJOFSSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of potassium channel Cav1.2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.46, ALogP 1.53, HBA 7, HBD 1, PSA 90.45, QED 0.82
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C4CC4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: SUKBIIOMRBFEMR-XVGQJIODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 424.47, ALogP 1.67, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: MOXGYTJGIKCZID-XVGQJIODSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of potassium channel Cav1.2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.47, ALogP 1.67, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: WWEJERVWWLOAPT-MFMILTCTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 452.53, ALogP 2.45, HBA 7, HBD 1, PSA 90.45, QED 0.77
Compound (SMILES): Cn1cnc(S(=O)(=O)n2cc3c(n2)CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)c1
InChIKey: KCJYWQHVMNKDHV-CFLQYTFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 464.5, ALogP 1.3, HBA 9, HBD 1, PSA 108.27, QED 0.62
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GGYWLZFXFKFWKL-YEGUTWPFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4 receptor expressed in HEK293 cells assessed as NDP-MSH induced response by cAMP alpha screen based schild analysis
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1074.26
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: JDKLPDJLXHXHNV-XMWYYVGNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 2 hrs by cAMP alpha screen assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1024.2
Compound (SMILES): Cc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n1
InChIKey: XKDFZZUFCHOVRN-GOTSBHOMSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 by CPM assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.6, ALogP 5.23, HBA 6, HBD 2, PSA 109.59, QED 0.42
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIKey: NYUZAHPHSBKPPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 20 mins by immunoblotting assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.45, ALogP 4.66, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5-HT2A receptor expressed in CHO-K1 cells assessed as seretonin-induced calcium level by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5-HT2A receptor expressed in CHO-K1 cells assessed as seretonin-induced calcium level by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIKey: ZXCABQMRPVVKSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by ADP-Glo Luminescent assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 584.6, ALogP 5.98, HBA 6, HBD 2, PSA 104.45, QED 0.26
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Displacement of biotinylated ephrin-A1-Fc from EphA2 (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-A1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DYQSTAGJKVMDAE-LWIYDJPKSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged mouse EphA4 (Val20 to Thr547 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 574.81, ALogP 7.03, HBA 3, HBD 4, PSA 102.42, QED 0.24
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccc[nH]1
InChIKey: YAKJTWICTNXZIR-VOTSOKGWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 bound to yeast microsomal membrane using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 231.68, ALogP 3.56, HBA 1, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C#Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: UFKWYYSODZYURD-BXXOXGIYSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Displacement of Ac-[125I]-PACAP27 from recombinant human VPAC2 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 3247.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C#Cc2ccc(F)cc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: PKTPZIVUKIRQDY-XDIGKSNJSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Displacement of Ac-[125I]-PACAP27 from recombinant human VPAC2 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 3265.77
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)C[C@H]1F
InChIKey: WBAMFNDJQOEJFN-PBHICJAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/L858R double mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as peptide substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 399.47, ALogP 3.42, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc2n1C(C)C
InChIKey: ZNCRTOWCSZYNSA-CJNGLKHVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.45, ALogP 2.76, HBA 8, HBD 2, PSA 91.99, QED 0.71
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc([C@@H](C)O)n4[C@H](C)C(F)(F)F)n2)C[C@H]1F
InChIKey: BOPSHQJEVUOWPS-JXFSHQFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H1975 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 483.47, ALogP 3.7, HBA 9, HBD 2, PSA 101.22, QED 0.51
Compound (SMILES): C[C@@H](O)c1nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc2n1[C@H](C)C(F)(F)F
InChIKey: ORCJXEWMAFCVBL-BLTAXRJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H292 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.44, ALogP 3.05, HBA 9, HBD 3, PSA 112.22, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCCCC4)c3)nc(N)n2)o1
InChIKey: PBMSGYLASRAPFN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat adenosine A2A receptor
Measurement: Ki = 9.54 nM (pChEMBL 8.020000457763672)
Descriptors: MW 362.43, ALogP 3.92, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): CNCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: YQSBFISINXPDKZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS D597N/M336V double mutant expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 293.37, ALogP 3.12, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl.Cl.Cl
InChIKey: YLIQNSDDJGJSMW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS D597N/M336V double mutant expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 2, PSA 60.17, QED 0.75
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: PZOQSUYOGAZBNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 482.39, ALogP 4.29, HBA 5, HBD 2, PSA 104.81, QED 0.33
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)C2CCCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: SASAAWYRQFDQHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 420.44, ALogP 3.54, HBA 5, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: WZVXQYZKRZTNMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: NFYTUNJMFBDOIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(C)c23)c1F
InChIKey: NTJWGAMUBSMNEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 2.93, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncnc(OC)c23)c1F
InChIKey: UOAWSIVVNJAGDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 392.41, ALogP 2.49, HBA 6, HBD 2, PSA 114.04, QED 0.6
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: WRGPIGGAVZQKSB-ZSEJDYQNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 15 mins
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1228.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DAZKRYLEGWSBDU-RSOQHMFVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 15 mins
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1221.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LECDADCSAFKFQE-LEXUIDAJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 15 mins
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1278.62
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHKHDWZCCRSLRV-GAHVENFSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 15 mins
Measurement: Ki = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 1260.56
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human H1 Histamine receptors stably expressed in HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 1297 nM (pChEMBL 5.889999866485596)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: VXOBXKQLNWYQPQ-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 582.58, ALogP 5.33, HBA 6, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): CCS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: GEWSELRSYBADTB-RPVQJOFSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 412.46, ALogP 1.53, HBA 7, HBD 1, PSA 90.45, QED 0.82
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: MOXGYTJGIKCZID-XVGQJIODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 424.47, ALogP 1.67, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GGYWLZFXFKFWKL-YEGUTWPFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4 receptor expressed in HEK293 cells assessed as NDP-MSH induced response by cAMP alpha screen based schild analysis
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1074.26
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: JDKLPDJLXHXHNV-XMWYYVGNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 2 hrs by cAMP alpha screen assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1024.2
Compound (SMILES): Cc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n1
InChIKey: XKDFZZUFCHOVRN-GOTSBHOMSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 by CPM assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.6, ALogP 5.23, HBA 6, HBD 2, PSA 109.59, QED 0.42
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIKey: NYUZAHPHSBKPPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 464.45, ALogP 4.66, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5-HT2B receptor expressed in CHO-K1 cells assessed as seretonin-induced calcium level by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5-HT2B receptor expressed in CHO-K1 cells assessed as seretonin-induced calcium level by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Displacement of biotinylated ephrin-A1-Fc from EphA3 (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-A1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DYQSTAGJKVMDAE-LWIYDJPKSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P54757
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged rat EphA5 (Ser 58 to Gln573 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 574.81, ALogP 7.03, HBA 3, HBD 4, PSA 102.42, QED 0.24
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccc[nH]1
InChIKey: YAKJTWICTNXZIR-VOTSOKGWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 231.68, ALogP 3.56, HBA 1, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C#Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: UFKWYYSODZYURD-BXXOXGIYSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Displacement of Ac-[125I]-PACAP27 from recombinant human VPAC2 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 3247.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C#Cc2ccc(F)cc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: PKTPZIVUKIRQDY-XDIGKSNJSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Displacement of Ac-[125I]-PACAP27 from recombinant human VPAC2 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 3265.77
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)C[C@H]1F
InChIKey: WBAMFNDJQOEJFN-PBHICJAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/del (746 to 750 residues) mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 399.47, ALogP 3.42, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc2n1C(C)C
InChIKey: ZNCRTOWCSZYNSA-CJNGLKHVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR del (746 to 750) mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.45, ALogP 2.76, HBA 8, HBD 2, PSA 91.99, QED 0.71
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc([C@@H](C)O)n4[C@H](C)C(F)(F)F)n2)C[C@H]1F
InChIKey: BOPSHQJEVUOWPS-JXFSHQFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H292 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.47, ALogP 3.7, HBA 9, HBD 2, PSA 101.22, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCCCC4)c3)nc(N)n2)o1
InChIKey: PBMSGYLASRAPFN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity at rat adenosine A1 receptor
Measurement: Ki = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 362.43, ALogP 3.92, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl.Cl.Cl
InChIKey: YLIQNSDDJGJSMW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha2C adrenergic receptor (unknown origin)
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 2, PSA 60.17, QED 0.75
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: NFYTUNJMFBDOIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(C)c23)c1F
InChIKey: NTJWGAMUBSMNEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 2.93, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: WRGPIGGAVZQKSB-ZSEJDYQNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human wild-type plasma kallikrein catalytic domain after 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1228.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DAZKRYLEGWSBDU-RSOQHMFVSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human KLK1 after 15 mins using Val-Leu-Lys-p-nitroanilide as substrate
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1221.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LECDADCSAFKFQE-LEXUIDAJSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human KLK1 after 15 mins using Val-Leu-Lys-p-nitroanilide as substrate
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1278.62
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHKHDWZCCRSLRV-GAHVENFSSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human KLK1 after 15 mins using Val-Leu-Lys-p-nitroanilide as substrate
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1260.56
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa-opioid receptor stably expressed in HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: VXOBXKQLNWYQPQ-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 582.58, ALogP 5.33, HBA 6, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: MOXGYTJGIKCZID-XVGQJIODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 424.47, ALogP 1.67, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GGYWLZFXFKFWKL-YEGUTWPFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Partial agonist activity at mouse MC3 receptor expressed in HEK293 cells assessed as NDP-MSH induced response by cAMP alpha screen based schild analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1074.26
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: JDKLPDJLXHXHNV-XMWYYVGNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 2 hrs by cAMP alpha screen assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1024.2
Compound (SMILES): Cc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n1
InChIKey: XKDFZZUFCHOVRN-GOTSBHOMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-0499 from human ERG
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 571.6, ALogP 5.23, HBA 6, HBD 2, PSA 109.59, QED 0.42
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIKey: NYUZAHPHSBKPPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 464.45, ALogP 4.66, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5-HT2C receptor expressed in CHO-K1 cells assessed as seretonin-induced calcium level by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5-HT2C receptor expressed in CHO-K1 cells assessed as seretonin-induced calcium level by FDSS assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Displacement of biotinylated ephrin-A1-Fc from EphA4 (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-A1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DYQSTAGJKVMDAE-LWIYDJPKSA-N
Target: Ephrin type-A receptor 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q62413
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged mouse EphA6 (Ser28 to Gln546 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 574.81, ALogP 7.03, HBA 3, HBD 4, PSA 102.42, QED 0.24
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccc[nH]1
InChIKey: YAKJTWICTNXZIR-VOTSOKGWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 231.68, ALogP 3.56, HBA 1, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)C[C@H]1F
InChIKey: WBAMFNDJQOEJFN-PBHICJAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.47, ALogP 3.42, HBA 8, HBD 1, PSA 80.99, QED 0.7