lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): CC(Nc1nc(Cl)nc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1
InChIKey: PNLCPKQJASLOPM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 453.92, ALogP 3.75, HBA 7, HBD 2, PSA 116.23, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SBBNEJNMNXNBOP-APQCAMRBSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.329 nM (pChEMBL 9.479999542236328)
Descriptors: MW 3664.17
Compound (SMILES): Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCCN3c3ccccc32)cc1
InChIKey: ZPLDATDRGRLRNA-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS peptide as substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 378.48, ALogP 5.2, HBA 4, HBD 0, PSA 42.63, QED 0.63
Compound (SMILES): Cc1cccc(C)c1C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)C(=O)O
InChIKey: OCKIBMLBQFKAFT-NXCFDTQHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 603.68, ALogP 2.91, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@@H]2CCCc3ccccc32)cc1C(=O)O
InChIKey: VQGBOYBIENNKMI-GDLZYMKVSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 expressed in human1321N1 cells assessed as inhibition of alpha,beta-methylene-ATP-stimulated Ca2+ influx preincubated for 3 mins followed by alpha,beta-methylene-ATP addition measured after 3 mins by Fluo-4 assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 565.58, ALogP 6.29, HBA 5, HBD 3, PSA 141.44, QED 0.21
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: LPKVUBCTWTZOFS-JJNYKTJZSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 884, ALogP -3.07, HBA 11, HBD 11, PSA 334.65, QED 0.06
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC4CCC4)c3c2)ccc1F
InChIKey: MTXPFYDPXWYSJL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.37, ALogP 4.95, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): COc1cc(-c2csc(N3CCCn4nc5c(c43)CCCC5)n2)ccc1-n1cnc(C)c1
InChIKey: NAVWBLXQSXUGNU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by ELISA
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.58, ALogP 4.93, HBA 8, HBD 0, PSA 61, QED 0.44
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LWVBUNTVBHUROG-VFCRNDNNSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 884.05, ALogP -1.55, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCCN3CCOCC3)CC2)n1
InChIKey: VWWBBXCQBUKGMW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 637.71, ALogP 1.17, HBA 13, HBD 0, PSA 131.28, QED 0.32
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(Cl)c(Cl)c3)n2)n(C2CCCCC2)n1
InChIKey: YTBRXSPJBRXCGJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.33, ALogP 4.3, HBA 7, HBD 1, PSA 90.52, QED 0.65
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MFMVYBPYDSNLTE-LWMCYQQMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1650.92
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccc(C#N)c3)n2)n(C2CCCCC2)n1
InChIKey: MQRZGOHLKSFXAK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 390.45, ALogP 2.86, HBA 8, HBD 1, PSA 114.31, QED 0.72
Compound (SMILES): Nc1ncc(Cl)c(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1
InChIKey: NLNBVPURMACCHY-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 428.28, ALogP 3.12, HBA 8, HBD 1, PSA 94.34, QED 0.54
Compound (SMILES): CC(C)c1c(-c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2F)cnn1C
InChIKey: UKSFDLFTRMYZGG-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 410.5, ALogP 3.03, HBA 8, HBD 1, PSA 75, QED 0.69
Compound (SMILES): CCC(C)n1nc(C)cc1NC(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: HGWDQYPRYXCANJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 1, PSA 90.52, QED 0.74
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: SADMDVJVSZEYAB-AVSDHJAHSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 555.59, ALogP 1.59, HBA 10, HBD 4, PSA 169.66, QED 0.22
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kDNA as substrate incubated for 10 to 20 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): CC(C)(C#N)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: CRBPNYKHFXDNRW-WKILWMFISA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/Tyk2 in human PBMC assessed as reduction in IFNalpha-induced STAT4 phosphorylation pre-incubated for 30 mins before IFNalpha stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.52, ALogP 3.77, HBA 6, HBD 2, PSA 123.18, QED 0.63
Compound (SMILES): Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCCN3c3ccccc32)cc1
InChIKey: ZPLDATDRGRLRNA-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS peptide as substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 378.48, ALogP 5.2, HBA 4, HBD 0, PSA 42.63, QED 0.63
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: LPKVUBCTWTZOFS-JJNYKTJZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 884, ALogP -3.07, HBA 11, HBD 11, PSA 334.65, QED 0.06
Compound (SMILES): Cc1c(/C=C/c2cc(CNC(C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIKey: PTGUEPRQUFAZLN-BQYQJAHWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 (unknown origin) interaction by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 527.54, ALogP 5.55, HBA 5, HBD 3, PSA 88.02, QED 0.33
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(F)nc(N)nc21
InChIKey: XYFXUNWLLFSAGS-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.32, ALogP 2.52, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LWVBUNTVBHUROG-VFCRNDNNSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 884.05, ALogP -1.55, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCCN3CCOCC3)CC2)n1
InChIKey: VWWBBXCQBUKGMW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 637.71, ALogP 1.17, HBA 13, HBD 0, PSA 131.28, QED 0.32
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(Cl)c(Cl)c3)n2)n(C2CCCCC2)n1
InChIKey: YTBRXSPJBRXCGJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 2201 nM (pChEMBL 5.659999847412109)
Descriptors: MW 434.33, ALogP 4.3, HBA 7, HBD 1, PSA 90.52, QED 0.65
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MFMVYBPYDSNLTE-LWMCYQQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1650.92
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CFZDPWGUGKBVRZ-PLAJYJEJSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 297.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 3731.22
Compound (SMILES): CC(C)c1c(-c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2F)cnn1C
InChIKey: UKSFDLFTRMYZGG-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed in sf9 insect cells assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 410.5, ALogP 3.03, HBA 8, HBD 1, PSA 75, QED 0.69
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(F)nc(N)nc21
InChIKey: XYFXUNWLLFSAGS-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 327.32, ALogP 2.52, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCCN3CCOCC3)CC2)n1
InChIKey: VWWBBXCQBUKGMW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 637.71, ALogP 1.17, HBA 13, HBD 0, PSA 131.28, QED 0.32
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MFMVYBPYDSNLTE-LWMCYQQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1650.92
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: HZRJHVDNTDBTOZ-QGZVFWFLSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 553.59, ALogP 4.38, HBA 8, HBD 2, PSA 106.17, QED 0.35
Compound (SMILES): CC(C)(C#N)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: CRBPNYKHFXDNRW-WKILWMFISA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced STAT5 phosphorylation pre-incubated for 30 mins before IL2 stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 417.52, ALogP 3.77, HBA 6, HBD 2, PSA 123.18, QED 0.63
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MFMVYBPYDSNLTE-LWMCYQQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1650.92
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: FFYLSLMDLCQSRS-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 380.38, ALogP 2.56, HBA 6, HBD 4, PSA 122.03, QED 0.52
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: FFYLSLMDLCQSRS-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 380.38, ALogP 2.56, HBA 6, HBD 4, PSA 122.03, QED 0.52
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: FFYLSLMDLCQSRS-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 (unknown origin) in IL-2 stimulated cells by cell based assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 380.38, ALogP 2.56, HBA 6, HBD 4, PSA 122.03, QED 0.52
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: FFYLSLMDLCQSRS-UHFFFAOYSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2 (unknown origin) in GM-CSF stimulated cells by cell based assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 380.38, ALogP 2.56, HBA 6, HBD 4, PSA 122.03, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cc(Cl)ccc32)cc1
InChIKey: MNAYBFFSFQRSIT-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length recombinant HDAC3/ NcoR2 using p53 (379 to 382 residues) (RHKK(Ac)AMC) as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 316.79, ALogP 3.41, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCCC4c3ccc(F)cc3C)cc12
InChIKey: FOPPSCNSHAZUGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.45, ALogP 4.68, HBA 5, HBD 1, PSA 79.52, QED 0.54
Compound (SMILES): COc1cc2[nH]c(-c3cn4c(n3)C(c3ccccc3Cl)OCC4)cc2cc1C#N
InChIKey: JPZWHWHOBQTYGJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing human APP695 assessed as reduction in amyloid beta 42 production incubated overnight by sandwich immunoassay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.86, ALogP 4.68, HBA 5, HBD 1, PSA 75.86, QED 0.54
Compound (SMILES): Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCCN3c3ccccc32)cc1
InChIKey: ZPLDATDRGRLRNA-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS peptide as substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 378.48, ALogP 5.2, HBA 4, HBD 0, PSA 42.63, QED 0.63
Compound (SMILES): COc1cc(-c2csc(N3CCCn4nc5c(c43)CCCC5)n2)ccc1-n1cnc(C)c1
InChIKey: NAVWBLXQSXUGNU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by ELISA
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.58, ALogP 4.93, HBA 8, HBD 0, PSA 61, QED 0.44
Compound (SMILES): Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCCN3c3ccccc32)cc1
InChIKey: ZPLDATDRGRLRNA-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS peptide as substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 378.48, ALogP 5.2, HBA 4, HBD 0, PSA 42.63, QED 0.63
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(F)nc(N)nc21
InChIKey: XYFXUNWLLFSAGS-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.32, ALogP 2.52, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MFMVYBPYDSNLTE-LWMCYQQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1650.92
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(F)nc(N)nc21
InChIKey: XYFXUNWLLFSAGS-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 327.32, ALogP 2.52, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MFMVYBPYDSNLTE-LWMCYQQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1650.92
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MFMVYBPYDSNLTE-LWMCYQQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1650.92
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCCC4c3ccc(F)cc3C)cc12
InChIKey: FOPPSCNSHAZUGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.45, ALogP 4.68, HBA 5, HBD 1, PSA 79.52, QED 0.54
Compound (SMILES): COc1cc2[nH]c(-c3cn4c(n3)C(c3ccccc3Cl)OCC4)cc2cc1C#N
InChIKey: JPZWHWHOBQTYGJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing human APP695 assessed as reduction in amyloid beta 42 production incubated overnight by sandwich immunoassay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.86, ALogP 4.68, HBA 5, HBD 1, PSA 75.86, QED 0.54
Compound (SMILES): COc1cc(-c2csc(N3CCCn4nc5c(c43)CCCC5)n2)ccc1-n1cnc(C)c1
InChIKey: NAVWBLXQSXUGNU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by ELISA
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.58, ALogP 4.93, HBA 8, HBD 0, PSA 61, QED 0.44
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(F)nc(N)nc21
InChIKey: XYFXUNWLLFSAGS-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.32, ALogP 2.52, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MFMVYBPYDSNLTE-LWMCYQQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1650.92
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCCC4c3ccc(F)cc3C)cc12
InChIKey: FOPPSCNSHAZUGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.45, ALogP 4.68, HBA 5, HBD 1, PSA 79.52, QED 0.54
Compound (SMILES): COc1cc2[nH]c(-c3cn4c(n3)C(c3ccccc3Cl)OCC4)cc2cc1C#N
InChIKey: JPZWHWHOBQTYGJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing human APP695 assessed as reduction in amyloid beta 42 production incubated overnight by sandwich immunoassay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.86, ALogP 4.68, HBA 5, HBD 1, PSA 75.86, QED 0.54
Compound (SMILES): COc1cc(-c2csc(N3CCCn4nc5c(c43)CCCC5)n2)ccc1-n1cnc(C)c1
InChIKey: NAVWBLXQSXUGNU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by ELISA
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.58, ALogP 4.93, HBA 8, HBD 0, PSA 61, QED 0.44
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCCC4c3ccc(F)cc3C)cc12
InChIKey: FOPPSCNSHAZUGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.45, ALogP 4.68, HBA 5, HBD 1, PSA 79.52, QED 0.54
Compound (SMILES): COc1cc2[nH]c(-c3cn4c(n3)C(c3ccccc3Cl)OCC4)cc2cc1C#N
InChIKey: JPZWHWHOBQTYGJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing human APP695 assessed as reduction in amyloid beta 42 production incubated overnight by sandwich immunoassay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.86, ALogP 4.68, HBA 5, HBD 1, PSA 75.86, QED 0.54
Compound (SMILES): COc1cc(-c2csc(N3CCCn4nc5c(c43)CCCC5)n2)ccc1-n1cnc(C)c1
InChIKey: NAVWBLXQSXUGNU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by ELISA
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.58, ALogP 4.93, HBA 8, HBD 0, PSA 61, QED 0.44
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(C#Cc3nccn3C)cc2)n1
InChIKey: VOTPUSFVQRQNKT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: In Vitro Enzymatic Assay: The PDE enzymatic reaction was carried out in assay buffer (20 mM Tris-HCl pH7.5, 10 mM MgCl2, 0.1% bovine serum albumin) containing enzyme and substrate. The PDE enzymes concentration ranged from 10 pM-250 pM, depending on each enzyme's specific activity. The substrate cyclic nucleotide (cAMP or cGMP) concentration used in the assay was 20 nM for PDE10, and 100 nM for other PDEs. The inhibitory effect of compound was determined by incubating various concentration of inhibitor in the enzymatic assay. Typically, compound was serial diluted in DMSO then further diluted in assay buffer. Next, the compound at varying concentration was mixed with PDE enzyme. The reaction was initiated by addition of cyclic nucleotide substrate, and incubated for 60 minutes at 29 C. The reaction was stopped by addition of lysis buffer from assay kit. The cAMP-d2 and anti-cAMP cryptate in the lysis buffer detected the level of cAMP left from the PDE hydrolysis reaction. The PDE activity is reversely correlated with the amount of cAMP left in the reaction and can be converted to the percent activity of an uninhibited control (100%).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 339.4, ALogP 3.28, HBA 5, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): C[N+](C)(C)c1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: XSNCGGUSKZWUFC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 309.43, ALogP 3.87, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1ccncc1
InChIKey: GBVZYBGSTZMMIB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 342.36, ALogP 2.98, HBA 6, HBD 1, PSA 85.59, QED 0.62
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(F)c1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3cccc(F)c3)[C@@H]1CC2
InChIKey: SQFSLIMBUOSGCZ-BEFHDJFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 861.07, ALogP 8.99, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): O=C(Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)c1ccc(F)cc1
InChIKey: SGLCJAIVSVMWAD-LDADJPATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AchE in albino LACA mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins measured for 2 mins by Ellman's method
Measurement: IC50 = 40590 nM (pChEMBL 4.389999866485596)
Descriptors: MW 358.37, ALogP 4.87, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)cc1
InChIKey: ROWBIGRSLCNQEI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 469.58, ALogP 4.06, HBA 4, HBD 0, PSA 70.58, QED 0.58
Compound (SMILES): C=CC(=O)N[C@@H]1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1
InChIKey: YANMAYXRYFBUGD-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 489.63, ALogP 2.78, HBA 9, HBD 2, PSA 94.45, QED 0.49
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCCCC3)cc21
InChIKey: HBJFAJQFBYQPFV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 273.38, ALogP 3.07, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3coc(CF)n3)ccc2F)C=C(CF)OC(N)=N1
InChIKey: IJYGDLPFIPYGRW-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 380.33, ALogP 2.95, HBA 6, HBD 2, PSA 102.74, QED 0.83
Compound (SMILES): Cc1cc2nc(N3CCNCC3)n(Cc3ccc(C(F)(F)F)cc3)c2cc1C
InChIKey: KEAHSTYYKFEGDO-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 388.44, ALogP 4.13, HBA 4, HBD 1, PSA 33.09, QED 0.73
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1ccccc1
InChIKey: DAKOZDQCFSREAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 3614 nM (pChEMBL 5.440000057220459)
Descriptors: MW 360.48, ALogP 2.51, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): C[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1
InChIKey: HTPNGOWITIWAHM-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 561.73, ALogP 4.48, HBA 8, HBD 2, PSA 102.93, QED 0.51
Compound (SMILES): Cc1cc2c(o1)c(C(=O)NC1CCCCC1)cc1nc(Nc3c(Cl)cccc3Cl)[nH]c12
InChIKey: HMSNHVDJLVCERO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 457.36, ALogP 6.73, HBA 4, HBD 3, PSA 82.95, QED 0.32
Compound (SMILES): COc1ccc2[nH]cc(Cn3cc(COc4ccc(/C=C/C(=O)NO)cc4OC)nn3)c2c1
InChIKey: RFBNEOPIDVFHNJ-XBXARRHUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 449.47, ALogP 2.92, HBA 8, HBD 3, PSA 123.52, QED 0.2
Compound (SMILES): C[C@@H](NCc1cccc(C(=O)O)c1)C(=O)NO
InChIKey: NYCYTEPMVYIQIM-SSDOTTSWSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 4255 nM (pChEMBL 5.369999885559082)
Descriptors: MW 238.24, ALogP 0.37, HBA 4, HBD 4, PSA 98.66, QED 0.44
Compound (SMILES): CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C7CC7)CC6)cn5)ncc4F)cc3n21
InChIKey: FOHJPPOWZXGQDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 530.63, ALogP 4.87, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(F)c1
InChIKey: BZVBYVBTOKBNTA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 69150 nM (pChEMBL 4.159999847412109)
Descriptors: MW 379.43, ALogP 4.23, HBA 4, HBD 0, PSA 42.68, QED 0.32
Compound (SMILES): COc1cccc(CCN2CCN(c3ccccc3-c3ccccc3)CC2)c1
InChIKey: DIBDPOHLDFFTGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]lysergide from rat recombinant 5-HT7 receptor expressed in HEK293 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 372.51, ALogP 4.73, HBA 3, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](C)NC1=O
InChIKey: JSPNVOZVAQFSHM-ZFUKXJEBSA-N
Target: cAMP-dependent protein kinase type II-beta regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P31323
Assay: Binding affinity to recombinant human full length PKA-R2beta expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction with AKAP by fluorescence polarization analysis
Measurement: Kd = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 2040.61
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(Oc4c(Cl)cccc4[N+](=O)[O-])cc3)cc2)cc1
InChIKey: ZVCGRRJKBVKGTG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of nuclease activity of APE1 in human glioblastoma cells assessed as reduction in AP site DNA cleavage
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 538.02, ALogP 7.77, HBA 6, HBD 0, PSA 95.74, QED 0.14
Compound (SMILES): Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)c(F)c4)CC3)c(C(N)=O)c2)c1
InChIKey: HIDHDSBYUFLSPQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 520.48, ALogP 3.84, HBA 6, HBD 1, PSA 99.68, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1F)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: WFHKRSAPXYZZQM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.42, ALogP 4.61, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1F)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: RGXXADQJFPKXFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.44, ALogP 3.1, HBA 6, HBD 1, PSA 82.91, QED 0.46
Compound (SMILES): Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CN1CCNCC1
InChIKey: XBOIHCUWWMWMIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 504.59, ALogP 4.31, HBA 8, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1
InChIKey: KWZDDYMKDNAIHY-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins prior to 5-HT addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 269.35, ALogP 2.2, HBA 4, HBD 0, PSA 30.29, QED 0.73
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCC(F)C1
InChIKey: UTZHPLKCVFCHET-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 496.63, ALogP 5.13, HBA 7, HBD 1, PSA 63, QED 0.41
Compound (SMILES): CN1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: AJRQPBATKOPIKJ-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 359.38, ALogP 2.8, HBA 3, HBD 1, PSA 48.71, QED 0.78
Compound (SMILES): CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)noc2C)c1
InChIKey: WQLADCZJBORKGE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of Histone H4 peptide (1-21) K5/8/12/16Ac-Biotin from recombinant human N-terminal His-tagged CBP bromodomain expressed in Escherichia coli by Alphascreen assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.49, ALogP 6.07, HBA 6, HBD 1, PSA 94.57, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: JVOUFOSXUIGLMS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 33130 nM (pChEMBL 4.480000019073486)
Descriptors: MW 312.39, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.87