lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-n2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)OCC3=O)cn2)ncc1C#N
InChIKey: LOFUMCJUAHZTJC-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 443.46, ALogP 2.53, HBA 8, HBD 0, PSA 110.34, QED 0.57
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIKey: MSGVEXQIFCUUIS-YQDCTWMXSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 672.63, ALogP 4.85, HBA 7, HBD 3, PSA 148.1, QED 0.25
Compound (SMILES): CC(C)N1C(=O)C(C)(C)Oc2cc(C(=O)N=C(N)N)ccc21
InChIKey: AQPTZNLNQRONOP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.35, ALogP 1.01, HBA 3, HBD 2, PSA 111.01, QED 0.63
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(C)c2)n1
InChIKey: NIRONBNFTJLPFY-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 288.35, ALogP 1.62, HBA 6, HBD 3, PSA 79.3, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)F)c2)cc1
InChIKey: CQXTVCDWNNNMED-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Rate of protein modification at carbonic anhydrase II (unknown origin) fragment assessed as inhibition constant
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.43, ALogP 0.96, HBA 5, HBD 2, PSA 123.4, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(CCF)c1=O
InChIKey: ROZBFFJUROYBQI-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 494.96, ALogP 3.7, HBA 7, HBD 2, PSA 89.64, QED 0.34
Compound (SMILES): Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: JZTVFIFXMZHHAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 609.62, ALogP 7.47, HBA 8, HBD 2, PSA 125.27, QED 0.18
Compound (SMILES): O=C(Cc1ccccc1)Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: KQUJIJNMFYDXFM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 436.56, ALogP 4.74, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): Cc1c(N2CC(c3nc4ccccc4n3C)CC2=O)cccc1C(F)(F)F
InChIKey: DTKYZXJYIGNGRV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 632.2 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.38, ALogP 4.42, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccncc1
InChIKey: XAYRGFQFGGGMPL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 172.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 335.33, ALogP 1.7, HBA 8, HBD 2, PSA 124.75, QED 0.58
Compound (SMILES): O=C(CCCCCCN1C(=O)C/C(=C\c2ccccc2O)C1=O)NO
InChIKey: DGXTWWOXDVLLDE-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 346.38, ALogP 1.99, HBA 5, HBD 3, PSA 106.94, QED 0.22
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1cccc(Cl)c1Cl
InChIKey: QRJNXZKQNLRQEY-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 353.29, ALogP 4.22, HBA 3, HBD 1, PSA 24.5, QED 0.77
Compound (SMILES): O=C(c1cccc(O)c1)N1Cc2c(O)cc(O)cc2CC1c1cc(O)c(O)c(O)c1
InChIKey: LSGWDOYCBKDRJP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by UFLC-based fluorimetric analysis
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.39, ALogP 2.86, HBA 7, HBD 6, PSA 141.69, QED 0.36
Compound (SMILES): CCOc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: CDWJOJMXGYYZLV-FAIXQHPJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 864.04, ALogP 8.21, HBA 12, HBD 3, PSA 181.26, QED 0.07
Compound (SMILES): CC1(Cn2cc(-c3ccc4c(c3)CCN4C(=O)Cc3cccc(OC(F)(F)F)c3)c3c(N)n[nH]c(=O)c32)COC1
InChIKey: KFHZLTRBSZRXEH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 553.54, ALogP 4.04, HBA 7, HBD 2, PSA 115.47, QED 0.37
Compound (SMILES): NC1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)CC1
InChIKey: GXUYZVYTXZYDQM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 436.52, ALogP 4.98, HBA 5, HBD 1, PSA 76.77, QED 0.43
Compound (SMILES): COc1cc(OC)c(-c2nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)c(OC)c1
InChIKey: KGLNTJBSYGPAQJ-SANMLTNESA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 657.17, ALogP 5.41, HBA 7, HBD 5, PSA 150.45, QED 0.05
Compound (SMILES): CCOC(C)n1cc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)cn1
InChIKey: WTQYNBSOYZDAAD-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 372.47, ALogP 2.17, HBA 6, HBD 1, PSA 68.62, QED 0.77
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2cnccc12
InChIKey: HIIODXRCAHKJBY-NSHDSACASA-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 PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 371.41, ALogP 2.42, HBA 9, HBD 3, PSA 144.35, QED 0.5
Compound (SMILES): CC(C)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
InChIKey: FVIOGCSRFRGENP-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 441.54, ALogP 3.29, HBA 8, HBD 1, PSA 93.17, QED 0.52
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCOc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: SGMKJWDGNACVOF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 707.25, ALogP 9.69, HBA 8, HBD 2, PSA 86.76, QED 0.1
Compound (SMILES): CCN(CCn1cccn1)Cc1nc(C2(c3ccc(C)cc3)CCCC2)no1
InChIKey: CIGIIVQVOWUOHH-UHFFFAOYSA-N
Target: Retinol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09455
Assay: Binding affinity to CRBP1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.51, ALogP 3.96, HBA 6, HBD 0, PSA 59.98, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O
InChIKey: XCGMILZGRGEWHL-QYGSNONCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by kinase profiling assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 3270.76
Compound (SMILES): CCC[C@@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JDLRDSVOOPYACB-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.45, ALogP 2.53, HBA 5, HBD 1, PSA 96.8, QED 0.72
Compound (SMILES): Cc1cc(-c2nc(C(N)=O)cn2Cc2ccccc2)cn(C)c1=O
InChIKey: WOODAQVJRYTPMB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 322.37, ALogP 1.7, HBA 5, HBD 1, PSA 82.91, QED 0.79
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)N(C)C)OC2
InChIKey: RBHQSWBYMGDDGF-ZDVSKYCDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 445.56, ALogP 1.68, HBA 6, HBD 2, PSA 96.3, QED 0.51
Compound (SMILES): COc1ccccc1-c1cnccc1C(=O)Nc1nnc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
InChIKey: BWGXQHSNYNHMAB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 676.73, ALogP 4.79, HBA 10, HBD 2, PSA 146.3, QED 0.23
Compound (SMILES): Clc1cccc(Cn2cnc3c(NC4CC4)nc(Cl)nc32)c1
InChIKey: AMLMDEDCZJZNSO-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.21, ALogP 3.76, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4nccnc4c3)c3c(N)ncnc32)CC1
InChIKey: RYDIKDLWFDZSKY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.49, ALogP 2.67, HBA 8, HBD 1, PSA 115.71, QED 0.54
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]cc(C)c45)CC3)c2)c1
InChIKey: ZHVBPFYLCBVTAE-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.52, ALogP 5.26, HBA 4, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: JAUXJCQUVHIPEY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 512.53, ALogP 4.63, HBA 8, HBD 1, PSA 134.75, QED 0.28
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OC(=O)c1ccccc1
InChIKey: BXYSRDKXSWUXMU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 48710 nM (pChEMBL 4.309999942779541)
Descriptors: MW 398.46, ALogP 4.63, HBA 4, HBD 2, PSA 63.35, QED 0.39
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3ocnc3C)cc2)on1
InChIKey: ATLFUVSBWFVMCI-MJGOQNOKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Inhibition of VHL/Elongin B/Elogin C (unknown origin) using FAM-DEALA-Hyp-YIPD as substrate by fluorescence polarization assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.46, ALogP 1.77, HBA 7, HBD 2, PSA 121.7, QED 0.62
Compound (SMILES): CCC[C@H]1C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2ccc(cc23)CCCCCN1C(=O)c1cc2c(F)cc(F)c(F)c2[nH]1
InChIKey: HPLCSJNJYNZSDQ-LIEHRTPPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 577.61, ALogP 4.94, HBA 4, HBD 2, PSA 109.3, QED 0.43
Compound (SMILES): Cn1c(C2CC(=O)N(c3cccc(Cl)c3F)C2)nc2ccccc21
InChIKey: WQNUCQKDYBPXDO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 578.5 nM (pChEMBL 6.239999771118164)
Descriptors: MW 343.79, ALogP 3.89, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CCOc1csc(C(=O)Nc2ccc3c(c2)C(=Cc2cnc[nH]2)C(=O)N3)c1
InChIKey: XAOUNMKSGFCSHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 380.43, ALogP 3.61, HBA 5, HBD 3, PSA 96.11, QED 0.59
Compound (SMILES): CN(C)c1ccnc(CNCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIKey: ZZSIZHPUAFTDQJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) deacetylase activity using Ac-RHKK(Ac)-MCA as substrate incubated for 60 mins in presence of NAD by fluorogenic assay
Measurement: IC50 = 26140 nM (pChEMBL 4.579999923706055)
Descriptors: MW 467.68, ALogP 6.35, HBA 4, HBD 1, PSA 28.16, QED 0.21
Compound (SMILES): CC(c1ncc(-c2ccc(-c3ccc(C#N)s3)cc2)o1)c1cccc2ccccc12
InChIKey: ZMLIHUMPPXUWJZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 406.51, ALogP 7.25, HBA 4, HBD 0, PSA 49.82, QED 0.32
Compound (SMILES): Cc1ccc(CNC[C@H]2CCO2)cc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: YZOCGUCOBQCCGW-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.5, ALogP 3.27, HBA 6, HBD 2, PSA 77.41, QED 0.64
Compound (SMILES): Cc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)no2)C1
InChIKey: USLQGCUXEGLWGH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) deacetylation expressed in Escherichia coli BL21 (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 519.02, ALogP 6.54, HBA 5, HBD 1, PSA 71.26, QED 0.3
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccc(Cl)cc1
InChIKey: PTZFQNFTUADQIQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 66.62 nM (pChEMBL 7.179999828338623)
Descriptors: MW 384.87, ALogP 4.89, HBA 6, HBD 2, PSA 96.28, QED 0.65
Compound (SMILES): Cc1nc2c(-c3ccc4nn(C)cc4c3Cl)c[nH]c2cc1CN1CCNCC1
InChIKey: VCUUPWRNYJFXIR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 394.91, ALogP 3.48, HBA 5, HBD 2, PSA 61.77, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](CCCN1CCC(Cc2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IDROTCMDROEXBL-ZCSXUZBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1002.27
Compound (SMILES): C=CCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(C)=O)C1CCCC1)C(N)=O
InChIKey: LKNUWKAEEXQYRD-XQPQXSAKSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of full length recombinant Plasmodium falciparum SUB1 using Dabsyl-KLVSADNIDIS-EDANS as substrate measured every 2 mins for 1 hr by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 801.85, ALogP -1.87, HBA 12, HBD 9, PSA 318.59, QED 0.03
Compound (SMILES): CC[C@H]1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21
InChIKey: OSWLXBMPXPDDPY-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.54, ALogP 5, HBA 7, HBD 1, PSA 90.52, QED 0.43
Compound (SMILES): COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCCCC1
InChIKey: UPZNTUYHCRQOIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to PLK4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 631.69, ALogP 5.56, HBA 11, HBD 2, PSA 156.24, QED 0.13
Compound (SMILES): Cc1cc(-c2nc(Cl)cn2CC2CCOCC2)cn(C)c1=O
InChIKey: UEHOXEWBUJAXSW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.81, ALogP 2.64, HBA 5, HBD 0, PSA 49.05, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2CCC2CCCCC2)n(C)c1=O
InChIKey: QKFILOBRTQVISO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 448.57, ALogP 3.54, HBA 7, HBD 2, PSA 89.64, QED 0.45
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: GPXDDVTWFSAWNW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.56, ALogP 3.65, HBA 7, HBD 1, PSA 58.33, QED 0.7
Compound (SMILES): COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c(Cl)cc1C(=O)NCCCOc1cccc([C@](O)(C(=O)O[C@@H]2CCCN(C)C2)c2ccccc2)c1
InChIKey: QMXBUNNZUHZSQY-LLNIBVGPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 799.32, ALogP 4.79, HBA 11, HBD 6, PSA 182.68, QED 0.06
Compound (SMILES): CNCc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: ZPBNHZZNPPBHBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 641.66, ALogP 6.34, HBA 10, HBD 2, PSA 129.1, QED 0.19
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccccc4F)c3n1)CN(C)CC2
InChIKey: YXJPQPIYNIXLKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 460.51, ALogP 3.3, HBA 8, HBD 2, PSA 98.3, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCNC(=O)C1CCCCN1Cc1ccc(OCc2cccc(-c3ccccc3)c2C)c(C)c1
InChIKey: JXSDMZGOWLVFAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 830.45, ALogP 11.15, HBA 8, HBD 2, PSA 97.84, QED 0.08
Compound (SMILES): CC(=O)NCCn1cc2cc(Nc3nc(=O)n(Cc4ccc[nH]c4=O)c(=O)n3Cc3cc(F)c(F)c(F)c3)c(Cl)cc2n1
InChIKey: BQAQORFUVOZMFS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 614.97, ALogP 2.49, HBA 10, HBD 3, PSA 148.7, QED 0.22
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccncc1
InChIKey: FKFIAQTYSSXBLO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 331.42, ALogP 3.95, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): Cn1cc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)cn1
InChIKey: QGPMYVRSBHFWLF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 447.53, ALogP 2.41, HBA 11, HBD 2, PSA 109.81, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c(N(C)C)c1
InChIKey: COZXWPYGNVMBST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 4475.5 nM (pChEMBL 5.349999904632568)
Descriptors: MW 480.62, ALogP 3.36, HBA 9, HBD 2, PSA 99.92, QED 0.51
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCCCCC(=O)NCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIKey: FQVXPGXSEMNATG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of C-terminal biotinylated tetra-acetylated histone peptide H4 binding to His6-fused human CBP bromodomain (R1081 to G1197 residues) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 847.9, ALogP 4.91, HBA 12, HBD 4, PSA 210.51, QED 0.05
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C1CCC1)n1cc(C2CC2)nn1
InChIKey: DXCFMJMLSKBAGH-CZJMETBBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 556.67, ALogP 2.34, HBA 7, HBD 3, PSA 143.44, QED 0.35
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(N4CCc5cc(F)ccc54)c3n2)cc1)N1CCOCC1
InChIKey: CUBNJCCNGYAEDF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 455.49, ALogP 4, HBA 6, HBD 0, PSA 71.45, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3ccnc(N4CCC(O)CC4)c3)ccn2)cc1
InChIKey: NLRHVKWCIIKLON-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 3.37, HBA 6, HBD 2, PSA 87.58, QED 0.68
Compound (SMILES): CCCC(=O)c1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: OFDJPEJUSQAQFV-UVTDQMKNSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 280.33, ALogP 3.49, HBA 2, HBD 2, PSA 61.96, QED 0.66
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2cc1OC
InChIKey: LWFZGPLTSLSJJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 368.41, ALogP 3.11, HBA 6, HBD 0, PSA 50.72, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccc(-c5ccccc5)cc4)n3c2)cc1)N1CCOCC1
InChIKey: MGEZARHYRZCLPX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 459.55, ALogP 5.81, HBA 4, HBD 0, PSA 46.84, QED 0.34
Compound (SMILES): CSc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(CCCN)C(C)C3)cc1
InChIKey: WLKMBJOIYLPQPW-UHFFFAOYSA-N
Target: Formyl peptide receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88536
Assay: Agonist activity at mouse FPR2
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.53, ALogP 3.79, HBA 4, HBD 3, PSA 87.46, QED 0.65
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc([N+](=O)[O-])cc3)cc12
InChIKey: XHNMZXJQOHWTMV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 367.41, ALogP 3.4, HBA 6, HBD 1, PSA 97.18, QED 0.55
Compound (SMILES): CCCCCCCC(=O)NC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: GLISRUYSWZVRTN-MXAPAKLGSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Mus musculus
UniProt: P0C7A3
Assay: Inhibition of N-terminal His-tagged mouse GOAT expressed in baculovirus infected insect cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 3313.87
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2c(Cl)c(Cl)cc3[nH]ccc23)CC1=O
InChIKey: PZZMLUYOSFDDHG-RAXLEYEMSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.3, ALogP 3.53, HBA 4, HBD 2, PSA 65.2, QED 0.46
Compound (SMILES): CC(=O)N1C2NC(C)=CC(=O)N2C(c2ccc(Br)cc2)N1C(C)=O
InChIKey: ISAKGERLXJBHSA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by fluorimetric assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 393.24, ALogP 1.69, HBA 4, HBD 1, PSA 72.96, QED 0.79
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1Cc1ccc(OP(=O)(O)O)cc1
InChIKey: XPNXOJOHCJXXMO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) using 2',3'-cGAMP as substrate preincubated for 1 hrs followed by substrate addition and measured after 1 hrs by AMP-Glo assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 528.46, ALogP 2.44, HBA 9, HBD 4, PSA 183.82, QED 0.24
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)NCC1(C)CCC1
InChIKey: LYUYYIGCZIZIGF-LHEALVPGSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP assessed as biliary excretion of bile salts by membrane vesicle assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 544.66, ALogP 4.7, HBA 5, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCNCC1
InChIKey: SOYGXOILUMCYIR-XPGKHFPBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 535.65, ALogP 0.33, HBA 6, HBD 5, PSA 153.86, QED 0.31
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCNC(=O)C5)ccn4)c3)cc21
InChIKey: MSZSKQDTQOXXHU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 456.51, ALogP 2.78, HBA 8, HBD 2, PSA 117.93, QED 0.47
Compound (SMILES): CC(C)[C@H]1C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2ccc(cc23)CCCCCN1C(=O)c1cc2c(F)cc(F)c(F)c2[nH]1
InChIKey: YUUKQLSUQDTUEP-UEVBBWJISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 577.61, ALogP 4.79, HBA 4, HBD 2, PSA 109.3, QED 0.43
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1OCCCCCCC(=O)NO
InChIKey: YQNFTLWFHLMMFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells using Boc-Lys (acetyl)-AMC as fluorogenic substrate measured after 30 mins by Spectra max M5 microplate reader analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.5, ALogP 4.81, HBA 6, HBD 2, PSA 80.68, QED 0.29
Compound (SMILES): Clc1cc(Cl)c2c(c1)C(c1c[nH]cn1)=CCO2
InChIKey: CCCKARUGRRCBJE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 4634 nM (pChEMBL 5.329999923706055)
Descriptors: MW 267.12, ALogP 3.54, HBA 2, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): N#Cc1cnn2c(NC3CCC3)cc(Nc3cccc(-n4cnnc4)c3)nc12
InChIKey: LQMQMFIDIUQDEH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.41, ALogP 2.89, HBA 9, HBD 2, PSA 108.75, QED 0.56
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CCN(C[C@H](O)CO)CC1
InChIKey: DRUJQFKCVJHUNF-FQEVSTJZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 440.58, ALogP 3.45, HBA 5, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): COc1cc(C)ncc1NC(=O)C1(c2ccccc2C(C)C)CNC1
InChIKey: HRBIOAKICQOPBD-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 339.44, ALogP 3, HBA 4, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: SEOFRNNPVLILNV-OCUJDILZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 864.04, ALogP 7.92, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCOCCOCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: VTTYIRIQHHWDMJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 905.25, ALogP 1.65, HBA 16, HBD 3, PSA 234.72, QED 0.08
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)[C@@H]3CCCCN3)nc2-c2ccc3ncnn3c2)n1
InChIKey: MJPNRKIYURKPFU-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 416.49, ALogP 2.25, HBA 7, HBD 3, PSA 112.89, QED 0.46
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cc1
InChIKey: DDZMKCKTWCCZGF-CUVVAGTFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 565.61, ALogP 5.9, HBA 8, HBD 2, PSA 113.75, QED 0.24
Compound (SMILES): O=C(Cn1cc(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)nn1)Nc1cccc([N+](=O)[O-])c1
InChIKey: XNWXHOVKTNUGEB-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Binding affinity to N-terminal 6His-tagged recombinant Plasmodium falciparum FP2 expressed in Escherichia coli M15 assessed as dissociation constant incubated for 15 mins in presence of lysine reactive dye by microscale thermophoretic analysis
Measurement: Kd = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 506.95, ALogP 3.35, HBA 9, HBD 1, PSA 122.32, QED 0.3
Compound (SMILES): O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1
InChIKey: UYQWSXYHSUHDDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.35, ALogP 4.68, HBA 4, HBD 0, PSA 56.51, QED 0.31
Compound (SMILES): O=C(NCCO)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1-c1cccs1
InChIKey: HMQXBJGMGNDWHS-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.54, ALogP 5.89, HBA 5, HBD 3, PSA 74.25, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(F)cc(Cl)c1Nc1nc(C)c(OCc2c(F)c(OC)cc(OC)c2F)c(C)n1
InChIKey: WVBQWKJLAMNYMS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 35482.8 nM (pChEMBL 4.449999809265137)
Descriptors: MW 522.91, ALogP 5.63, HBA 7, HBD 2, PSA 94.6, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(-n3cnc4ccc(/C=C5\SC(=S)NC5=O)cc43)cc2)CC1
InChIKey: ZNKDCMNWMMKCBV-MOSHPQCFSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.58, ALogP 3.27, HBA 7, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3)ncc21
InChIKey: VNSDZIPLINIFOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 308.38, ALogP 3.59, HBA 5, HBD 1, PSA 51.85, QED 0.8
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccnc4)CC3)c12
InChIKey: FZWXYLQKPBCVJY-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 334.38, ALogP 2.98, HBA 4, HBD 2, PSA 86.8, QED 0.75
Compound (SMILES): CCN(CC)c1ccc2nc3c4cc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc5ccc(-c6cc7ccccc7c7c6OP(=O)(O)Oc6c(-c8ccc(OC)cc8)cc8ccccc8c6-7)cc5)ccc4c(=O)cc-3oc2c1
InChIKey: AUXVJYSFWXMLLN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1448.56
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(NC(=O)C3CCN(C(C)=O)CC3)cc2)n2ncc(C(C)C)c2n1
InChIKey: YHUQQZMBCQTEJM-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 124.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 522.65, ALogP 3.24, HBA 9, HBD 4, PSA 136.78, QED 0.32
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1cccnc1
InChIKey: HARYIVALFORXMC-SMIHKQSGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 472.55, ALogP 1.47, HBA 5, HBD 3, PSA 125.62, QED 0.46
Compound (SMILES): Cc1ccc(-n2ccn(-c3cccc(-c4nncn4C(C)C)n3)c2=O)c(F)c1
InChIKey: VIUNZNWFUHXZHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using STK-substrate biotin as substrate by TR-FRET assay
Measurement: EC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 378.41, ALogP 3.31, HBA 7, HBD 0, PSA 70.53, QED 0.55
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cccc(N3CCOCC3)n2)n1)c1nccs1
InChIKey: REFDZARERNZZFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in COS-7 cells co-expressing NF-KappaB luciferase reporter assessed as suppression of luciferase reporter measured after 24 by beta-Gal activity assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 529.63, ALogP 2.91, HBA 12, HBD 2, PSA 117.35, QED 0.37
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: DYRMZHZPWWVHKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.44, ALogP 2.28, HBA 6, HBD 2, PSA 110.16, QED 0.6
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(CCO)CC5)cc4)cc23)cc1OC
InChIKey: QOCTWMPXZZVSKP-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Activation of IL-2 in human Jurkat cells incubated for 24 hrs by ELISA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.56, ALogP 4.03, HBA 6, HBD 2, PSA 73.85, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-n5ccnc5)c4)CC3)cc2)cc1OC
InChIKey: GGRFIEVIDNHSML-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 666.78, ALogP 7.32, HBA 8, HBD 2, PSA 110.61, QED 0.16
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: PQWRZQIWMNBRRU-NSHDSACASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta3 using TMB as substrate incubated for 2 hrs in presence of vitronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.25, ALogP 1.03, HBA 6, HBD 4, PSA 146.18, QED 0.42