lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Cc2cccc(c2)OCCOc2cccc(c2)CC(=O)Nc2ccc(nn2)CCCCc2ccc(nn2)N1
InChIKey: YQIIBXMYJJVQCG-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 538.61, ALogP 3.97, HBA 8, HBD 2, PSA 128.22, QED 0.34
Compound (SMILES): CNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C)c1ccc(-c2scnc2C)cc1
InChIKey: TXOUIGUFBKWBLO-HXKBJWFLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 60 mins by FP based binding assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 594.74, ALogP 2.21, HBA 8, HBD 4, PSA 164.52, QED 0.35
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN2CCCC2)cc1O
InChIKey: INPUDRNJVKURSZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.63, ALogP 3.84, HBA 8, HBD 3, PSA 113.6, QED 0.3
Compound (SMILES): O=C(O)CCC(=O)N(CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1)Cc1cn(CCOCCO[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2O)nn1
InChIKey: HPXIIPGISNXVBH-PSPBERKPSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of HPSE (unknown origin) using Biotin-heparan sulfate-Eu cryptate as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 11590 nM (pChEMBL 4.940000057220459)
Descriptors: MW 1016.96
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(C4CCOCC4)CC3)o2)c2ccccc21
InChIKey: KHBGKYWBBOIOEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.51, ALogP 4.03, HBA 7, HBD 0, PSA 69.21, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIKey: FSPUONXQHNFISE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 591.66, ALogP 7.05, HBA 5, HBD 1, PSA 81.06, QED 0.21
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)c4ccc(OC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: JAZBNZMFCHRNQP-CZEFNJPISA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) assessed as reduction in novel 58/33-dsDNA formation incubated for 1 hr by electrophoresis based DNA strand exchange assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 638.68, ALogP 4.87, HBA 8, HBD 4, PSA 185.4, QED 0.14
Compound (SMILES): Cc1cn(-c2cncc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: JFYPAAXJUZZTLT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.41, ALogP 2.7, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(C#N)cc4)n3)cc2C(F)(F)F)CC1
InChIKey: RZVZIIULURBNHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.46, ALogP 4.53, HBA 6, HBD 1, PSA 68.08, QED 0.65
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@H]2CCOC2)CC1
InChIKey: ADWXQBWYLGYCTA-RTLBZRNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 604.51, ALogP 5.47, HBA 8, HBD 1, PSA 89.05, QED 0.25
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/c3ccc(F)cc3)S2)s1
InChIKey: WZERRYHDALMEMG-POHAHGRESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 320.37, ALogP 2.88, HBA 6, HBD 1, PSA 67.24, QED 0.86
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2ccccc2)s1
InChIKey: KWWCVMPFEYQWNG-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.49, ALogP 3.5, HBA 8, HBD 1, PSA 80.66, QED 0.53
Compound (SMILES): COc1cccc(C2(O)CCN(CCc3cccc(C(F)(F)F)c3)CC2CN(C)C)c1
InChIKey: NHJMZEDSLDMMAV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 436.52, ALogP 4.03, HBA 4, HBD 1, PSA 35.94, QED 0.71
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCCC4)cc3)nc12
InChIKey: HIERBQRLJVMINP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 553.09, ALogP 4.82, HBA 8, HBD 2, PSA 111.55, QED 0.32
Compound (SMILES): Cc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: LHZYUKNGOZKHBT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 296.33, ALogP 2.39, HBA 4, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](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)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: YUPFREUXJQYMPE-GMDQBBKYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human Y1R expressed in myo-[2-3H]-inositol labelled African green monkey COS7 cells coexpressing chimeric Galphadelta6qi4myr protein assessed as accumulation of [2-3H]-IP after 1 hr by scintillation counting analysis
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 5108.73
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: GJDHRIOMTUQLRU-NQBGTIOHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 2452 nM (pChEMBL 5.610000133514404)
Descriptors: MW 1051.28
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)C3)n2)nc1OC(F)F
InChIKey: UOWUCCPLVGOHMV-UWVGGRQHSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 441.39, ALogP 1.94, HBA 9, HBD 1, PSA 102.52, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: OMUIDCNIRWVPSK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant full length TNKS1 (1030 to 1317 residues) expressed in Escherichia coli assessed as inhibition by fluorescence based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 301.33, ALogP 1.24, HBA 4, HBD 2, PSA 105.91, QED 0.74
Compound (SMILES): O=S(=O)(O)Nc1ccc(CN(c2nc(-c3cccs3)cs2)S(=O)(=O)c2cccc(F)c2)cc1
InChIKey: ONPQLLZMXWDYLA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 525.63, ALogP 4.62, HBA 7, HBD 2, PSA 116.67, QED 0.32
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(C#N)cc1
InChIKey: GEYIIIILMRTABV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 434.54, ALogP 4.28, HBA 4, HBD 3, PSA 114.85, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2cccc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIKey: VSYAFDBUXKEPLD-SWQDORGXSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Displacement of FTAD from full-length human DNMT2 expressed in bacteria incubated for 10 mins by MST assay
Measurement: Kd = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 525.49, ALogP 0.35, HBA 11, HBD 5, PSA 185.87, QED 0.26
Compound (SMILES): Cc1nn(C)c2ccc(N(Cc3cccnc3)C(=O)NCCCn3cncc3C)cc12
InChIKey: VOABSUIATFUZCK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 417.52, ALogP 3.59, HBA 6, HBD 1, PSA 80.87, QED 0.47
Compound (SMILES): CC1S[C@H](C)N(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(=O)O
InChIKey: WDIWMXJMARYXEG-IUTZXFJFSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha2beta1 integrin-mediated cell adhesion to type 1 collagen in human platelets incubated for 30 mins in presence of ADP by microplate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 520.63, ALogP 1.6, HBA 6, HBD 4, PSA 144.91, QED 0.39
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(OCc3ccccc3)n2)c1
InChIKey: QOHNIIZAXAPKKB-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 33.61 nM (pChEMBL 7.46999979019165)
Descriptors: MW 461.61, ALogP 3.93, HBA 7, HBD 3, PSA 80.33, QED 0.37
Compound (SMILES): O=C(Nc1cnccc1C(O)C(F)(F)F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: WNHWUUHIAMMLPH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 380.33, ALogP 2.67, HBA 5, HBD 3, PSA 104.21, QED 0.74
Compound (SMILES): NCCNc1ncc2ccc(C(=O)Nc3cn(CCO)nc3C(N)=O)n2n1.O=C(O)C(F)(F)F
InChIKey: MWGYSBIEFYLAPE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human GST-tagged IRAK4 incubated for 30 mins in presence of ATP by fluorescent polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.38, ALogP -1.36, HBA 10, HBD 5, PSA 178.48, QED 0.32
Compound (SMILES): CCN1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(OC)cc3)N2C1=O
InChIKey: KDQQWNPWUITYOC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.43, ALogP 3.47, HBA 3, HBD 1, PSA 65.64, QED 0.71
Compound (SMILES): COc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: CEIIFVDTIRGHGU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 308.34, ALogP 3.42, HBA 5, HBD 3, PSA 88.6, QED 0.69
Compound (SMILES): CNc1ccc([N+](=O)[O-])cc1-n1cnc(-c2ccc([N+](=O)[O-])cc2)c1
InChIKey: BLJXEZNHCAKXGY-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 (unknown origin)
Measurement: EC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.31, ALogP 3.4, HBA 7, HBD 1, PSA 116.13, QED 0.56
Compound (SMILES): CCC#CCOc1ccc2cc(C(O)(c3ccc(Br)cc3)c3cccnc3)oc2c1
InChIKey: RBUQWAZHCOCQJN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione [1beta-3H] as substrate incubated for 1 hrs by scintillation counting analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 462.34, ALogP 5.67, HBA 4, HBD 1, PSA 55.49, QED 0.39
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NCc1nc(-c2ccccc2)no1
InChIKey: FYZXMSKAGFYULU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 79620 nM (pChEMBL 4.099999904632568)
Descriptors: MW 331.38, ALogP 3.46, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): O=C1C(=O)N(C2CCCC2)CCN1Cc1ccc(-c2cccc(F)c2)nn1
InChIKey: CMFGRAMCJHYBND-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of C-terminal 6-His tagged recombinant human IL4I1 (Gln22 to His567 residues) expressed in CHO cells using Phe/Tyr/Trp as substrate assessed as inhibition of H2O2 production measured after 240 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.41, ALogP 2.4, HBA 4, HBD 0, PSA 66.4, QED 0.78
Compound (SMILES): CCCOc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(F)cc3)ccc2o1
InChIKey: NFWYTWJAMYQILB-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human HPSE incubated for 2 hrs using TMB peroxidase as substrate by microplate reader analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 536.52, ALogP 6.59, HBA 6, HBD 1, PSA 109.94, QED 0.23
Compound (SMILES): Oc1cccc(OCCNCC2COCC(c3ccccc3)(c3ccccc3)O2)c1
InChIKey: KJHPDBTYGMOOOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2R (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 3.72, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): C=CCCC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: PCEUZTXHEHDNGN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.42, ALogP 3.72, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): Cc1nn(-c2ccnc(Cc3cc(F)cc(C(F)F)c3)c2)c2c1C(=O)NCC2
InChIKey: IAWBPYRMBBESDW-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 386.38, ALogP 3.53, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): Cc1cc(C(=O)Nc2cc(-c3ccc4ncn(Cc5ccccc5)c4c3)[nH]n2)ccc1NC1CCN(C)CC1
InChIKey: FTRHCQJFIRJZFN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 519.65, ALogP 5.54, HBA 6, HBD 3, PSA 90.87, QED 0.26
Compound (SMILES): CC[C@H](Nc1c(C#N)c(-c2ccc(Br)cc2)nc2cnccc12)C(N)=O
InChIKey: TUIQFWXPCKXSPO-HNNXBMFYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.28, ALogP 3.61, HBA 5, HBD 2, PSA 104.69, QED 0.67
Compound (SMILES): CCNC(=O)c1ccc2c(c1)n(CCN1CCCCC1)c(=O)c1ccnn12
InChIKey: YTPLQXWSOUAVGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 367.45, ALogP 1.88, HBA 6, HBD 1, PSA 71.64, QED 0.75
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC(NC(=O)C(CCN3CCCC3)c3ccccc3)CC2)c1
InChIKey: KCCCUDLTAIFJLP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Inhibition of CCR8 mutant (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 527.71, ALogP 5.84, HBA 5, HBD 1, PSA 54.04, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(N)=O
InChIKey: JHLGQVJAGBYOQU-NPZDBFJMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 14662 nM (pChEMBL 4.829999923706055)
Descriptors: MW 889.08, ALogP -6.18, HBA 14, HBD 16, PSA 453.69, QED 0.02
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4[nH]c(=O)ccc43)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: UXUMSDHCPJHVFP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 415.2, ALogP 1.73, HBA 7, HBD 2, PSA 129.33, QED 0.52
Compound (SMILES): COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIKey: DVBKNRBBPCQEMF-HVTCLMGNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 > 48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 542, ALogP 5.52, HBA 6, HBD 1, PSA 75.13, QED 0.49
Compound (SMILES): Cc1cncn1CCCNC(=O)N(Cc1ccc(F)cc1)c1ccc2nn(C)c(C)c2c1
InChIKey: CDZCSDLWBPQSDT-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 434.52, ALogP 4.33, HBA 5, HBD 1, PSA 67.98, QED 0.44
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIKey: OKTYOQDCSIQOTQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.54, ALogP 3.81, HBA 8, HBD 1, PSA 87.14, QED 0.48
Compound (SMILES): NC[C@]1(c2ccsc2)[C@@H]2CCN(c3cnc4c(-c5cccnc5C(F)(F)F)n[nH]c4n3)C[C@@H]21
InChIKey: UMXCSQLOVDOKCZ-WIEQDCTASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 471.51, ALogP 3.85, HBA 7, HBD 2, PSA 96.61, QED 0.47
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(N)=O
InChIKey: HZXKZCKONTXGPN-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 439.49, ALogP 4.96, HBA 5, HBD 2, PSA 104.69, QED 0.44
Compound (SMILES): Cc1cccc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1onc(C)c1-2
InChIKey: OUXBNZXYJPAAPJ-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 in human MV4-11 cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.85, ALogP 4.38, HBA 4, HBD 1, PSA 81.48, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)c1
InChIKey: NVMFRHGAWHMXFF-YBXDKENTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in human Caco-2 cells using H-Gly-Pro-AMC as substrate measured for 30 mins by microplate reader analysis
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 562.68, ALogP 3.16, HBA 5, HBD 2, PSA 112.81, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3cc4ccccc4cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XVWIKDNFQMOLIX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR incubated for 1 hrs in presence of ATP by ELISA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 530.63, ALogP 4.23, HBA 7, HBD 2, PSA 124.15, QED 0.19
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5cccc(OC(F)(F)F)c5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: QLHZJXOMHSBCGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 620.64, ALogP 4.59, HBA 11, HBD 2, PSA 113.57, QED 0.27
Compound (SMILES): COc1cc(-c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)no2)ccc1C(=O)O
InChIKey: OWMGECLVEMJRBP-BWTSREIZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 611.48, ALogP 7, HBA 9, HBD 1, PSA 123.95, QED 0.21
Compound (SMILES): NC(=O)CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CAEOKTYXGFAHKP-RYUDHWBXSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human IMR-32-ARE-Luc cells by Bright-Glo luciferase assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 415.32, ALogP 0.4, HBA 6, HBD 2, PSA 123.4, QED 0.69
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1cccc(F)c1.O=C(O)C(F)(F)F
InChIKey: DFCGYFFLSKVLGG-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human Chitotriosidase using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 267.26, ALogP 0.22, HBA 3, HBD 5, PSA 106.11, QED 0.4
Compound (SMILES): CC(C)c1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: WFZUDDFKDDQSCZ-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 578.54, ALogP 3.45, HBA 10, HBD 1, PSA 113.16, QED 0.42
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: RIWRWPXUDHZKIO-WOZUAGRISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Binding affinity to angiotensin-converting enzyme in rabbit lung assessed as inhibition constant
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 438.55, ALogP 2.78, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): CN(c1ncccc1CNc1cnc(-c2nc3cc(-c4cnn(C)c4)ccc3[nH]2)nc1)S(C)(=O)=O
InChIKey: KRAVUGDDDABQSG-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of SRPK1 (unknown origin) using RS peptide as substrate incubated for 120 mins in the presence 33P-ATP
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 489.57, ALogP 2.82, HBA 9, HBD 2, PSA 134.58, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(-c3ccccc3)c2c1
InChIKey: CCYNVPNGFPWNHB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) by Alphascreen assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.36, ALogP 4.47, HBA 3, HBD 1, PSA 58.89, QED 0.59
Compound (SMILES): COc1cc(O)c2c(c1)OC1c3cc(OC)c(O)cc3COC1C2=O
InChIKey: YDUVYBWISAUDSE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 344.32, ALogP 2.33, HBA 7, HBD 2, PSA 94.45, QED 0.86
Compound (SMILES): CCCc1nc2c(NC(=O)CN=[N+]=[N-])nc3ccccc3c2s1
InChIKey: HUZXKLUTGNICEM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.39, ALogP 4.05, HBA 5, HBD 1, PSA 103.64, QED 0.43
Compound (SMILES): COc1ccc(CNc2cc(Oc3cccc(NC(=O)CCl)c3)ncn2)cc1OC
InChIKey: RGRPCPYBHZBYMN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 428.88, ALogP 4.08, HBA 7, HBD 2, PSA 94.6, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(Cc2cnn(-c3ccc(Cl)cc3)c2)CC1
InChIKey: KKWPMHXVKZSRAO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human D4R assessed as inhibition constant
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 348.83, ALogP 2.8, HBA 5, HBD 0, PSA 50.6, QED 0.85
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCC(C(N)=O)CC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: IRANDDJFXGLTGA-MZPPDMDNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of imetit-stimulation ERK1/2 phosphorylation by ELISA analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 493.74, ALogP 4.97, HBA 4, HBD 1, PSA 58.8, QED 0.54
Compound (SMILES): CC(=O)N[C@H](CSCCCCCCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: ILABDIIUACNAAN-ZPAWJIGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 944.65, ALogP 6.81, HBA 13, HBD 4, PSA 183.8, QED 0.07
Compound (SMILES): O=C(c1ccccn1)C1(N2CCN(Cc3ccccc3)CC2)CCOC2(CCCC2)C1
InChIKey: JLTMZEOBDISWQE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 419.57, ALogP 3.94, HBA 5, HBD 0, PSA 45.67, QED 0.69
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: RATQVALKDAUZBW-UGUGPVJNSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Inhibition of SARS-COV2 spike protein mediated infection of human ACE2 expressing cells at 50 uM by SPR analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 788.58, ALogP 0.7, HBA 22, HBD 13, PSA 377.42, QED 0.06
Compound (SMILES): COc1ccnc(N2CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C2)c1
InChIKey: ROJJGDBSIZYWGG-VPKVUBIPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with compounds for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method relative to control
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 380.44, ALogP 2.83, HBA 6, HBD 1, PSA 64.05, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)C(C)C
InChIKey: SMWDVQQKOSNRRS-LIDMWDOWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Competitive binding affinity to full length wild type MLL (unknown origin)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 1839.08
Compound (SMILES): COc1cccc2c1C(=O)N1CCc3c([nH]c4cccc(OC)c34)[C@@H]1C2C
InChIKey: ZUVQYJROBZMEGI-FHQWGVRCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 362.43, ALogP 4.04, HBA 3, HBD 1, PSA 54.56, QED 0.75
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(CC6CCCCC6)c5c4)[nH]n3)cc2)CC1
InChIKey: NWSHIFDXMLEWDL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 3.86 nM (pChEMBL 8.40999984741211)
Descriptors: MW 511.67, ALogP 5.77, HBA 6, HBD 3, PSA 90.87, QED 0.29
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCc3cccc(F)c3F)c3c2CCOC3)cc1
InChIKey: WDFDBAJZRPZWHH-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of Glucosylceramide synthase (unknown origin) using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by UDP-Glo luminometer analysis
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 399.4, ALogP 3.16, HBA 5, HBD 1, PSA 65.38, QED 0.72
Compound (SMILES): CCC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: WEPKCQSZSQJWQX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 311.38, ALogP 3.17, HBA 3, HBD 2, PSA 60.77, QED 0.92
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NC(C)CCc1ccccc1)OC(=O)CCCCCCCCCCC
InChIKey: YSOOHCLPGKVYKN-YDYHHJQSSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 691.08, ALogP 9.48, HBA 7, HBD 2, PSA 107.72, QED 0.06
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CBr
InChIKey: PALQPHIJBDKABO-ZKHIMWLXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.36, ALogP 4.83, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): Cc1cccc(CN2c3ccccc3N(C(N)=O)CC2(C)C)c1
InChIKey: MMVYFVRBQFGKSJ-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 309.41, ALogP 3.68, HBA 2, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1cn2cc(CNCCO)ncc2n1
InChIKey: STSSUCOXATUOMP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 358.45, ALogP 3.45, HBA 5, HBD 2, PSA 62.45, QED 0.52
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4F)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: NLZJCCMSFAXLTF-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 606.83, ALogP 5.98, HBA 6, HBD 2, PSA 66.07, QED 0.4
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(Cl)cc3F)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: GQQQRFOVUWGGAU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 446.92, ALogP 5.74, HBA 5, HBD 2, PSA 71.42, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-c2ccc3cc(O)c(C45CC6CC(CC(C6)C4)C5)cc3c2)cc1
InChIKey: VCQGNUWOMLYNNG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Inverse agonist activity at TLX (unknown origin)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.5, ALogP 6.38, HBA 2, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)oc2cnccc12)c1ccccc1.[Na+]
InChIKey: JWKAPGHOCMHUHF-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 518.57, ALogP 7.59, HBA 5, HBD 2, PSA 101.66, QED 0.23
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)CCc1ccc(F)c(F)c1
InChIKey: CYRUHAHDZRPFIU-NSBVLCQTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 461.51, ALogP 1.73, HBA 4, HBD 2, PSA 95.58, QED 0.58
Compound (SMILES): C[C@]12CCC(=O)C(S)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KIUNBUZCKHWNHF-KZQROQTASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 3499.45 nM (pChEMBL 5.460000038146973)
Descriptors: MW 318.48, ALogP 4.34, HBA 3, HBD 1, PSA 34.14, QED 0.67
Compound (SMILES): O=c1c2ccccc2n(CCCCCCn2cc(CO[C@H]3C[C@H](O)[C@@H](CO)O3)nn2)c2ccccc12
InChIKey: QBTMWILFWIUXSG-JIMJEQGWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by ellman's method
Measurement: IC50 = 42810 nM (pChEMBL 4.369999885559082)
Descriptors: MW 492.58, ALogP 2.99, HBA 9, HBD 2, PSA 111.63, QED 0.24
Compound (SMILES): O=C(NO)c1cnc(N2CCC(CN3CC(=O)N4C(Cc5c([nH]c6ccccc56)C4c4ccc5c(c4)OCO5)C3=O)CC2)nc1
InChIKey: CRSBSMPJTDXFRZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 609.64, ALogP 2.41, HBA 9, HBD 3, PSA 153.22, QED 0.23
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN2CCOCC2)cc1
InChIKey: WAMNTNBSTRCWKC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.6, ALogP 2.98, HBA 8, HBD 2, PSA 102.6, QED 0.37
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc(F)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: WEEVIKFJMRDVNR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 586.58, ALogP 5.02, HBA 8, HBD 2, PSA 142.61, QED 0.24
Compound (SMILES): CNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(OC5CCOC5)c4[nH]3)c12
InChIKey: SIMILLAWEZJMPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to mTOR (unknown origin) assessed as dissociation constant by measuring pKd
Measurement: Kd = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 476.54, ALogP 3.84, HBA 8, HBD 3, PSA 126.66, QED 0.38
Compound (SMILES): Nc1cc(CNCCCNC2CCCCC2)ccc1CNCCCNC1CCCCC1
InChIKey: LNDFVHJUTHVAAE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by competitive binding assay method
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 429.7, ALogP 4.07, HBA 5, HBD 5, PSA 74.14, QED 0.23
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2ccccc2OC)c1
InChIKey: FJNYTYLIQLWGIO-UKTHLTGXSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin)
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 448.47, ALogP 4.84, HBA 7, HBD 0, PSA 80.29, QED 0.2
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccn(Cc2ccc(-c3ccccc3C(=O)O)cc2)n1
InChIKey: ZXLUECJMLOUNFQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) by HTFR assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 562.45, ALogP 7.96, HBA 6, HBD 1, PSA 90.38, QED 0.2
Compound (SMILES): CCCc1c(C(C)C)cc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1
InChIKey: VDTWKXAPIQBOMO-MRXNPFEDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]-glucagon from GCGR in Sprague-Dawley rat liver assessed as decrease in glucagon-stimulated CAMP production incubated for 45 mins by scintillation counter analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.5, ALogP 6.75, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): COc1ccccc1C(=O)N1Cc2ccc(N3C(=O)c4ccccc4C3=O)cc2CC1=O
InChIKey: YXGNCQQSGCFRBR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 81.65 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.43, ALogP 3.22, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)cc1C
InChIKey: HGSMBBVZYWHGQB-QFIPXVFZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of HIV-1 integrase by ELISA based IN-DNA assembly/Strand transfer assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.48, ALogP 5.77, HBA 3, HBD 1, PSA 59.42, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc([N+](=O)[O-])cc3)CC2c2cccs2)cc1
InChIKey: UKQYGYMAKLUMDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 232.16 nM (pChEMBL 6.630000114440918)
Descriptors: MW 428.5, ALogP 3.66, HBA 7, HBD 1, PSA 118.9, QED 0.49
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2c(s1)CN(CCCC(=O)O)CC2
InChIKey: DCUONRRUHDOPCL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 392.52, ALogP 5.01, HBA 4, HBD 1, PSA 53.43, QED 0.64
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: UCUKRODMCRRICT-NVRHUXBUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1127.37
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1
InChIKey: WEHBYMAQEWSDGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 479.39, ALogP 4.35, HBA 7, HBD 3, PSA 85, QED 0.39
Compound (SMILES): CC[C@H]1C(=O)OC[C@@H]1Cc1c[n+](CCCCCCCC[N+](C)(C)CC(C)(C)CN2C(=O)c3cccc4cccc(c34)C2=O)cn1C.O=C[O-].O=C[O-]
InChIKey: NTUKCGMXZUCQIH-MDIFCVJKSA-L
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Partial agonist activity at C-terminal NanoLuc tagged human muscarinic M3 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 630.87, ALogP 5.95, HBA 5, HBD 0, PSA 72.49, QED 0.06
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(CCCc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MKONNPKPHVNCTM-WMBLEVIOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 349.95 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.56, ALogP 6.03, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCCN(C(C)=O)CC1
InChIKey: WQCJXYOLFCQCPI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 641.82, ALogP 4.2, HBA 9, HBD 1, PSA 126.89, QED 0.22
Compound (SMILES): Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@@H](C)NC(=O)c1ccncn1)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: RVXNAVUGRIWGGT-LUNVYATGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant (unknown origin) preincubated for 4 hrs followed by SOS1 addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 628.54, ALogP 6.88, HBA 7, HBD 2, PSA 108.52, QED 0.2