lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNS(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
InChIKey: PBRBGXBCLGKNPA-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.22, ALogP 1.44, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCC(N)=O)nc12
InChIKey: JXQNCRSPMYCUQB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.57, ALogP 4.12, HBA 7, HBD 3, PSA 122.47, QED 0.26
Compound (SMILES): CCn1nc(C(F)(F)F)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: JYVPKNQECOIZTQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.44, ALogP 5.42, HBA 7, HBD 1, PSA 60.56, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](/C=C/CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)Cc1ccccc1)C(=O)O
InChIKey: AFTUPWIMZJVSAD-XCSXSTNHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor (unknown origin) expressed in CHO cells
Measurement: EC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 538.65, ALogP 1.53, HBA 6, HBD 6, PSA 170.85, QED 0.19
Compound (SMILES): NCc1cc(Oc2cccc(-n3ccccc3=O)c2)nc(C(F)(F)F)c1
InChIKey: JZSHKZABPPZQLV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 361.32, ALogP 3.5, HBA 5, HBD 1, PSA 70.14, QED 0.77
Compound (SMILES): CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1)S(C)(=O)=O
InChIKey: DTFDEKFILXLBIA-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) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 541.7, ALogP 2.93, HBA 9, HBD 1, PSA 107.55, QED 0.4
Compound (SMILES): Cc1nc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)c2ccccc2n1
InChIKey: CMLWCJMFHJPJPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.42, ALogP 4.86, HBA 4, HBD 0, PSA 55.32, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: HRPRJEQMRNMWOX-ZISLDXOSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1631.86
Compound (SMILES): OC(CNCc1cccc(OCc2ccccc2)c1)Cn1cc(Br)c2cc(Br)ccc21
InChIKey: DETGCLIOJUVWEZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 544.29, ALogP 5.9, HBA 4, HBD 2, PSA 46.42, QED 0.28
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNS(=O)(=O)c3cccnc3)c2)cc1
InChIKey: ISPUJBLDJIDXNR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 496.59, ALogP 3.7, HBA 6, HBD 2, PSA 117.7, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C/C=C\C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YSFKNPRFMZPTER-WFGWIIQFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [Lys2(sCy5),Arg4]-BVD-15 from C-terminal GFP-tagged neuropeptide Y4R (unknown origin) expressed in human 293TR cells measured after 30 mins by fluorescence analysis
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1704.02
Compound (SMILES): Oc1ccc(Br)cc1-c1cnc[nH]1
InChIKey: NWUYJSILZPJMEP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 239.07, ALogP 2.54, HBA 2, HBD 2, PSA 48.91, QED 0.8
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCC(F)(F)C1
InChIKey: NYOJJFMXAQIOSI-SNVBAGLBSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B catalytic domain (10 to 487 residues) (unknown origin) using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 380.4, ALogP 1.9, HBA 6, HBD 2, PSA 95.91, QED 0.84
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)nc(F)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: DFALHAIVOQROLH-GFHWJRTRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 678.4, ALogP -0.2, HBA 18, HBD 5, PSA 289.19, QED 0.14
Compound (SMILES): CCCCCC[C@@H](Sc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2s1)C(=O)O
InChIKey: GTNKAJJMCCFDIU-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at Gal4-fused PPARalpha LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 533.52, ALogP 6.92, HBA 6, HBD 2, PSA 96.36, QED 0.21
Compound (SMILES): COc1ccc(Nc2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)cc1
InChIKey: STOZTMZCUWJXDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by colorimetric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.47, ALogP 4.16, HBA 9, HBD 1, PSA 107.96, QED 0.39
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(-c3ccc(=O)[nH]c3)ccc2n1
InChIKey: FLFHYGSSHFXVJR-CYBMUJFWSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 424.43, ALogP 5.49, HBA 4, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1
InChIKey: GGOCZXPIHGKPPC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human His6-tagged MGL expressed in Escherichia coli BL21(DE3) cells using AHMMCE as substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 395.46, ALogP 4.44, HBA 4, HBD 0, PSA 56.57, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: NMFAWIKMBPVJRD-ILSMSWCBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2632.06
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F
InChIKey: WBDRYBBDSJKKDW-BTUZLCIBSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.41, ALogP 4.49, HBA 5, HBD 4, PSA 119.22, QED 0.34
Compound (SMILES): CCOc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: UJCWSBXCKAMRCP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 338.36, ALogP 1.85, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4ccncc4)c23)c1
InChIKey: JQSIBJRVRZULKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of kinase tracer 236 binding to recombinant full length GST-tagged human ITK cytoplasmic domain expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 535.61, ALogP 5.74, HBA 8, HBD 3, PSA 117.29, QED 0.23
Compound (SMILES): CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(C4CC(F)(F)C4)CC3)cc2C1=O
InChIKey: QGSMXPXNLKMOSS-HSZRJFAPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full-length N-terminal His6-tagged human IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR peptide as substrate after 90 mins by fluorescence polarisation assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 571.6, ALogP 2.97, HBA 8, HBD 2, PSA 106.31, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CCCCn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: XBJDTELTAIBIJL-MHZLTWQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.66, ALogP 3.65, HBA 6, HBD 2, PSA 92.15, QED 0.37
Compound (SMILES): COc1ncc(-c2cc(OCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ZHVCBNVDQBAPFE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 573.58, ALogP 4.14, HBA 9, HBD 3, PSA 152.63, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: XDIKVCLEOKCGNJ-UVSUKJMFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 45487 nM (pChEMBL 4.340000152587891)
Descriptors: MW 2781.37
Compound (SMILES): COc1cc2[nH]c(-c3cn4c(n3)C(c3cccc(F)c3C)OCC4)cc2cc1C#N
InChIKey: SMQMNPILFMTTHX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.43, ALogP 4.48, HBA 5, HBD 1, PSA 75.86, QED 0.55
Compound (SMILES): N#CN1CCC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C1
InChIKey: FMFROMHKOHQWMQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.17, ALogP 3.12, HBA 3, HBD 1, PSA 56.13, QED 0.87
Compound (SMILES): COCCN1C[C@H](c2ccccc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIKey: VOBQRLYSVSLONA-CYBMUJFWSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 358.35, ALogP 0.94, HBA 6, HBD 2, PSA 109.07, QED 0.82
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C1CCSCC1
InChIKey: MQDINJWMOIIGDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 567.55, ALogP 6.02, HBA 7, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): CCCCCCCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: BFUVFCREJSCATB-ICVMPXNMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1618.93
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCc3sc4ccccc4c3Cl)c2)ncn1
InChIKey: BRFPTJNFQWBATN-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 424.91, ALogP 4.53, HBA 6, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): CC(C)(C#N)CC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1
InChIKey: UDHXHJAZPMOTOA-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 418.33, ALogP 3.66, HBA 5, HBD 2, PSA 96.73, QED 0.74
Compound (SMILES): CCNC(=O)c1cc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc2[nH]1
InChIKey: TUPCUCNBNOUJJC-QHCPKHFHSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 472.9, ALogP 2.49, HBA 4, HBD 4, PSA 114.53, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(N)=O
InChIKey: RMUXIPNUMYYCIZ-QFSRUOIDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Negative allosteric modulation of SDS-activated human erythrocytes 20S proteasome chymotrypsin like activity using Suc-LLVY-AMC as substrate measured every 2 mins up to 60 mins by fluorescence assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1249.49
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccccn2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: KNYQJYDPFHWPMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 603.54, ALogP 4.23, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CCOC(=O)c1nn(C)c2c1CN(C(=O)Nc1ccc(Cl)cc1)CC2
InChIKey: PVNVVZDQHBNYDY-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R155
Assay: Inhibition of mouse PDS stably expressed in FRT cells coexpressing EYFP-H148Q/I152L/F46L assessed as reduction in I-/Cl- exchange incubated for 10 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.82, ALogP 2.84, HBA 5, HBD 1, PSA 76.46, QED 0.85
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1ccc(-c2nc3ccccc3n2CCCOc2cccc3ccccc23)cc1
InChIKey: XFTFZEAOAQKNOL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 561.66, ALogP 6.44, HBA 6, HBD 1, PSA 90.29, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey: NFSLMFXLVTZPLC-RORZDYPDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 2402.72
Compound (SMILES): Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1ccccc12
InChIKey: YLALUUTXYLNKNT-AWEZNQCLSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 358.44, ALogP 4.42, HBA 3, HBD 3, PSA 79.11, QED 0.47
Compound (SMILES): S=C(Nc1ccc(Br)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: VUDOIKNZRMZVGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 424.32, ALogP 6.07, HBA 3, HBD 2, PSA 50.09, QED 0.39
Compound (SMILES): CN(C)c1ccc(C(=O)Cn2c(=O)oc3ccc(F)cc32)cc1
InChIKey: BCCIMQIVZBKLDB-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 90100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 314.32, ALogP 2.68, HBA 5, HBD 0, PSA 55.45, QED 0.69
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: DSXNRHQPTNWZHH-LQULPTFESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2942.63
Compound (SMILES): COc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)cc1
InChIKey: ZKNXQBCWJRCLQQ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 4126 nM (pChEMBL 5.380000114440918)
Descriptors: MW 315.4, ALogP 3.26, HBA 6, HBD 2, PSA 88.14, QED 0.83
Compound (SMILES): COCCn1c(=O)n(CCN2CCS(=O)(=O)CC2)c(=O)c2c(C)csc21
InChIKey: ZOAGKMMJYLYECF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP -0.09, HBA 9, HBD 0, PSA 90.61, QED 0.67
Compound (SMILES): CN(C(=O)CNC(=O)c1cnc2ccc(Cl)cc2c1)C1CCS(=O)(=O)CC1
InChIKey: VXCVFUJIJDZZBK-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.9, ALogP 1.65, HBA 5, HBD 1, PSA 96.44, QED 0.83
Compound (SMILES): Cc1nn(C)c(C)c1CCOc1c(-c2ccc3c(c2)c(CN(C)C)nn3C)ccc(F)c1F
InChIKey: SOXNKJCQBRQUMS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by fluorescence method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 453.54, ALogP 4.55, HBA 6, HBD 0, PSA 48.11, QED 0.41
Compound (SMILES): Cn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1cccs1
InChIKey: ZSUMKTAJMGOPCF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 368.39, ALogP 3.09, HBA 7, HBD 2, PSA 80.04, QED 0.55
Compound (SMILES): NCCCCNc1nc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ncn(CCCO)c2n1
InChIKey: DVACGHDPUBVODF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 529.69, ALogP 3.43, HBA 10, HBD 4, PSA 120.39, QED 0.19
Compound (SMILES): COc1ccc(N(CC2CCCC2)C(=S)NCCCn2cncc2C)cc1OC
InChIKey: FRDFGWHXWAYSOC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 416.59, ALogP 4.17, HBA 5, HBD 1, PSA 51.55, QED 0.49
Compound (SMILES): COc1ccc(F)c([C@H](C)Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)c1
InChIKey: YURAPCXMUFFHQV-JTQLQIEISA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 459.93, ALogP 5.06, HBA 6, HBD 2, PSA 80.32, QED 0.52
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1
InChIKey: RHNXKDDGVLMMGY-UNMCSNQZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 605.65, ALogP 2.41, HBA 10, HBD 2, PSA 144.39, QED 0.29
Compound (SMILES): CCc1ccc(-c2cnc(N)c(C(=O)Nc3c(C)cccc3Cl)c2)cc1
InChIKey: RYPJKCMSNLXGKM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 365.86, ALogP 5.11, HBA 3, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): Cl.NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(Cl)c(F)c3)c2)cc1-c1ccc(F)cc1
InChIKey: IDAPHIDIQVKKMN-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 87140 nM (pChEMBL 4.059999942779541)
Descriptors: MW 478.93, ALogP 6.54, HBA 3, HBD 2, PSA 64.35, QED 0.32
Compound (SMILES): COc1cccc(NC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)c1
InChIKey: NQBHGDWGKUWXKA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 18680 nM (pChEMBL 4.730000019073486)
Descriptors: MW 415.45, ALogP 4.44, HBA 5, HBD 2, PSA 93.45, QED 0.47
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cnn(C(F)F)c5)cc4)c12)CCC3
InChIKey: HJWLETVJCKJFKY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.43, ALogP 3.26, HBA 7, HBD 2, PSA 103.65, QED 0.51
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O)C(C)C
InChIKey: CREOZEYJUSFOLG-GNEFEUKKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2668.02
Compound (SMILES): CC(C)[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: HSVHJBQNQMQWCK-PBMQWVEUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 741.02, ALogP 7.69, HBA 6, HBD 4, PSA 159.1, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2ccc(O)cc2)=N/OCc2ccccc2)cc1
InChIKey: KUUJWIJNXRPGQZ-SLEBQGDGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 467.55, ALogP 2.51, HBA 6, HBD 3, PSA 131.08, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2cc3cc(Cc4ccccc4)[nH]c3nn2)s1
InChIKey: SKDMKMLPLHURID-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 482.61, ALogP 5.15, HBA 6, HBD 2, PSA 96.45, QED 0.27
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=CO.O=CO
InChIKey: RXSIBIVWSFUORE-QULLCUCBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 567.73, ALogP 2.94, HBA 5, HBD 4, PSA 116.56, QED 0.3
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(O[C@H]3CCN(C(=O)C4CC4)C3)c(C)cc2n1
InChIKey: NDHIAYBMDZHWDM-VFNWGFHPSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.56, ALogP 5.41, HBA 6, HBD 2, PSA 93.37, QED 0.43
Compound (SMILES): COCCN1CCN(C(CN2CCC(N3CCCCC3)CC2)c2ccc(OC(C)C)cc2)CC1
InChIKey: IJXZYAXTMSZRGP-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.72, ALogP 3.73, HBA 6, HBD 0, PSA 31.42, QED 0.52
Compound (SMILES): CCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: VRDDKRGJNSXWSQ-PFAGHSOOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1031.7
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3cccnc3)cc2)ccc1N
InChIKey: ZMSNWDHVZIJTOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF V600E mutant catalytic domain (416 to 766 residues) expressed in baculovirus expression system using human His6-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [33P-gamma]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 362.39, ALogP 3.07, HBA 5, HBD 3, PSA 106.34, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cc3Cl)nn2)CC1
InChIKey: BLDGEDARWWXTBI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells after 24 hrs by steady-glo luciferase assay
Measurement: EC50 = 8.78 nM (pChEMBL 8.0600004196167)
Descriptors: MW 459.86, ALogP 3.63, HBA 6, HBD 0, PSA 80.56, QED 0.68
Compound (SMILES): COc1cc2ncnc(C3=CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2cc1OC
InChIKey: SCKSCOFJFJTHMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.42, ALogP 4.48, HBA 6, HBD 0, PSA 73.78, QED 0.56
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(-c3ccccc3)ccc2n1C
InChIKey: HKXRMWPAXSJHDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.63, ALogP 7.64, HBA 6, HBD 2, PSA 101.9, QED 0.21
Compound (SMILES): CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1cc2cc(-c3ccc(C(C)(C)C)cc3)ccc2n1
InChIKey: YBPKNJUZOWKJKO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 511.67, ALogP 6.84, HBA 4, HBD 2, PSA 84.22, QED 0.26
Compound (SMILES): O=C(O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: KEGUTRPRRRFREJ-LSDHHAIUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts in presence of N-acetylaspartylglutamate by Amplex red glutamic acid dependent fluorescence-based NAALADase assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 606.37, ALogP 0.38, HBA 6, HBD 7, PSA 211.23, QED 0.11
Compound (SMILES): Cc1ccc(-c2ccc(Nc3cc(=O)n(O)c(=O)n3C)cc2)cc1
InChIKey: ZVKWPGKFSDNUEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 323.35, ALogP 2.5, HBA 6, HBD 2, PSA 76.26, QED 0.73
Compound (SMILES): COc1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1OC
InChIKey: SHDVFZWDYUPULV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 389.46, ALogP 3.32, HBA 6, HBD 1, PSA 68.2, QED 0.57
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3ccn(C)c(=O)c3)c(C)cc2n1
InChIKey: BLZREXXLSPLEBO-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 467.5, ALogP 5.39, HBA 6, HBD 2, PSA 85.83, QED 0.39
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1[C@H]1CC[C@@H](C(=O)N2CCN(C)CC2)CC1
InChIKey: PNPCGCHOXGYKBF-NRSPTQNISA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 584.69, ALogP 5.77, HBA 7, HBD 2, PSA 96.61, QED 0.36
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc([S+](C)[O-])nc3)c(O)cc2Br)C1=O
InChIKey: BHYCERBZLOSLHP-CPSFFCFKSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 484.35, ALogP 2.93, HBA 8, HBD 1, PSA 115.68, QED 0.39
Compound (SMILES): O=C(NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1ccc2[nH]ncc2c1
InChIKey: QXXNEJDIGITRLU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.38, ALogP 3.62, HBA 4, HBD 4, PSA 107.11, QED 0.22
Compound (SMILES): O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc(=O)[nH]cc1F
InChIKey: BSLGEAMUQRKZAR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 40477 nM (pChEMBL 4.389999866485596)
Descriptors: MW 339.35, ALogP 1.1, HBA 5, HBD 2, PSA 108.99, QED 0.82
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: IRTWIUQOYOWIFI-GMLZCVKRSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2449.96
Compound (SMILES): CC(/C=C/c1ccccc1)=N/Nc1nc(Nc2ccccc2)nc(-n2nc(C)cc2C)n1
InChIKey: IGIZJMOCGLLQTO-MMJMHBKGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 424.51, ALogP 4.92, HBA 8, HBD 2, PSA 92.91, QED 0.32
Compound (SMILES): CC(C)C(=O)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: KCEUCVPLQWZOKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 > 1970 nM (pChEMBL 5.705999851226807)
Descriptors: MW 293.33, ALogP 2.68, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): O=C(Cn1cccc(O)c1=O)NCCc1ccc(-c2ccccc2)cc1
InChIKey: XKRQSRFKBWMVSU-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using omniMMP fluorogenic substrate incubated for 5 to 10 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 348.4, ALogP 2.58, HBA 4, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1ncc(C(F)(F)F)o1
InChIKey: WDYCMBAHJGQKDX-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 314.26, ALogP 3.49, HBA 4, HBD 1, PSA 64.36, QED 0.83
Compound (SMILES): COc1cccc(N2C(=O)COc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)c1
InChIKey: QUFSAHKWHGQRPT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 535.55, ALogP 4.76, HBA 7, HBD 1, PSA 107.06, QED 0.36
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(I)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: OBESPRSQHOOZKI-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 506.41, ALogP 5.15, HBA 5, HBD 1, PSA 50.16, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc(NC3CCN(C)CC3)ncc2F)cc1Cl
InChIKey: GAAWBNXNPRJDSW-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.84, ALogP 3.53, HBA 6, HBD 2, PSA 62.31, QED 0.84
Compound (SMILES): Cc1nn(-c2ccc(CN)cn2)c(C)c1-c1ccc(F)cc1
InChIKey: POIKSTHXKNCWIR-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.35, ALogP 3.15, HBA 4, HBD 1, PSA 56.73, QED 0.81
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCc3ccc(C(=O)NO)nc3)c2c(=O)n1-c1ccccc1
InChIKey: TVRGDZFNIUGXGA-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 562.59, ALogP 3.74, HBA 11, HBD 5, PSA 175.63, QED 0.13
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccnc(C(F)(F)F)c5)cc4)c12)COC3
InChIKey: LRYOBLWIZSZJGM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.41, ALogP 3.63, HBA 7, HBD 2, PSA 107.95, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)cc1
InChIKey: GMBBMDZUANYPAE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 415.46, ALogP 3.16, HBA 6, HBD 5, PSA 123.83, QED 0.33
Compound (SMILES): CC1(N)CCN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: BBHWSBPGMHSPCC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 in human KYSE520 cells assessed as inhibition of ERK phosphorylation measured after 2 hrs by AlphaScreen assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.27, ALogP 3.35, HBA 5, HBD 2, PSA 81.06, QED 0.87
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4cc(I)c(C(F)(F)F)cn4)CC3)n[nH]c2N1
InChIKey: XFEWGDGIIJODDQ-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 575.25, ALogP 3.9, HBA 5, HBD 3, PSA 94.14, QED 0.37