lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: BUXAAHHFQFLYHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]SB269970 from human 5-HT7 receptor expressed in HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 629.85, ALogP 5.43, HBA 8, HBD 0, PSA 78.22, QED 0.22
Compound (SMILES): CC(=O)N1CCc2ccc(Nc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3Br)cc21
InChIKey: MXTQMPMIHSVRCG-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 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 522.45, ALogP 4.39, HBA 7, HBD 2, PSA 76.63, QED 0.52
Compound (SMILES): COc1ccc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1
InChIKey: ISQVBKWANUTMNE-UTMYRVCYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 7128.53 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.58, ALogP 5.66, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): Cc1ccc(C2(C(=O)N3CCN(n4cc(-c5ccccc5)oc4=O)CC3)CC2)cc1
InChIKey: CZSOFIVIJCNYFO-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at GPR55 (unknown origin) by beta-arrestin recruitment assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.48, ALogP 2.93, HBA 5, HBD 0, PSA 58.69, QED 0.67
Compound (SMILES): O=C1c2ccccc2[Se](=O)N1c1ccccc1
InChIKey: SBTLFLABILGUMK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 290.18
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CCC/C=C/CCC[C@](C)(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)(C)C)NC1=O
InChIKey: MQZAAFQTELBCAI-GDKZHRICSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to human full length beta catenin expressed in Escherichia coli (BL21) DE3 assessed as dissociation constant by fluorescence based analysis
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2364.85
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(F)cc2)cc1I
InChIKey: HEQJVGJFFZGZOW-QPJJXVBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 9.38 nM (pChEMBL 8.029999732971191)
Descriptors: MW 398.17, ALogP 4.04, HBA 3, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): CC(C)n1cc(-c2ccc3c(c2)N(C)CC3)c2c(NS(=O)(=O)c3cnn(C)c3)ccnc21
InChIKey: BIKVJMRQLHZSEP-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of NOX2 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.57, ALogP 3.81, HBA 7, HBD 1, PSA 85.05, QED 0.5
Compound (SMILES): [2H][C@H]1CN2CCC[C@@]2(COc2nc(N3CC4CCC3CN4)c3cnc(-c4cc(O)cc5ccc(F)c(C#C)c45)c(F)c3n2)C1
InChIKey: YCXRJSKPANWKEG-IZLDQSILSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12D mutant in human AGS cells assessed as reduction in phosphorylated ERK level incubated for 3 hrs
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 582.66, ALogP 4.76, HBA 8, HBD 2, PSA 86.64, QED 0.33
Compound (SMILES): COCCOc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIKey: XUXQXWVTHYHFBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 8332.4 nM (pChEMBL 5.079999923706055)
Descriptors: MW 491.52, ALogP 2.27, HBA 9, HBD 1, PSA 151.3, QED 0.35
Compound (SMILES): CCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O
InChIKey: JVSLPSRROVATPU-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Binding affinity to mitoNEET (unknown origin) by fluorescence based assay
Measurement: IC50 = 18330 nM (pChEMBL 4.739999771118164)
Descriptors: MW 292.74, ALogP 1.51, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): COc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)C(C)(C)C2)c1
InChIKey: WDICXGZSGKSGRS-IYDNLKSRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 524.56, ALogP 5.75, HBA 5, HBD 1, PSA 62.24, QED 0.47
Compound (SMILES): N#Cc1ccc(Nc2ncc(Cc3c(F)cc(-c4ccc(C5CO5)cc4)cc3F)o2)cc1Cl
InChIKey: ZZAUVSSEJPLUTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wildtype HIV-1 reverse transcriptase using r(A)350 as template and d(T)16 as primer preincubated with compound for 1 hrs followed by template/primer addition and measured after 30 mins by picogreen based plate reader analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 463.87, ALogP 6.55, HBA 5, HBD 1, PSA 74.38, QED 0.33
Compound (SMILES): O=C(NCCc1cn2c(n1)SCC2)c1cnc2sccn2c1=O
InChIKey: HBRRFKZDYFHFNS-UHFFFAOYSA-N
Target: C-type lectin domain family 4 member K (SINGLE PROTEIN), Mus musculus
UniProt: Q8VBX4
Assay: Inhibition of mannan binding to mouse Langerin extracellular domain by ELLA assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.43, ALogP 1.03, HBA 8, HBD 1, PSA 81.29, QED 0.76
Compound (SMILES): CN(C)CCCOc1ccc(NC(=O)c2nnc(Sc3c(Cl)cncc3Cl)o2)cc1
InChIKey: XXTQYEIBPMJUON-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.37, ALogP 4.51, HBA 8, HBD 1, PSA 93.38, QED 0.46
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CFMKJANPKBLUMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 419.51, ALogP 3.63, HBA 4, HBD 1, PSA 92.83, QED 0.7
Compound (SMILES): COc1cccc2c1C1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)CC1CO2
InChIKey: WDTAYDBPNYFWDR-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) demethylation activity using m6A7-Broccoli RNA as substrate incubated for 3 mins under shaking condition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 555.66, ALogP 4.26, HBA 9, HBD 1, PSA 102.34, QED 0.3
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2cn(Cc3ccccc3C#N)c3ncccc23)cc1
InChIKey: SBMXBWPYNWGTCI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR W1282X mutant (unknown origin) expressed in rat FRT cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 416.51, ALogP 4.32, HBA 5, HBD 1, PSA 87.78, QED 0.51
Compound (SMILES): Cc1cccc(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c1-c1ccncc1
InChIKey: CHBYAFPJMYUKNG-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 386.5, ALogP 4.27, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCN(C3CCOCC3)CC2)c2ccccc21.O=C(O)C(=O)O
InChIKey: MYZMULWSDUCKMK-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 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 370.5, ALogP 2.99, HBA 5, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): Cc1cncn1CCCNC(=O)N(Cc1ccc(F)cc1)c1ccc2cn[nH]c2c1
InChIKey: FXJXTTAQKCAFJX-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 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 406.46, ALogP 4.01, HBA 4, HBD 2, PSA 78.84, QED 0.46
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccsc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1
InChIKey: FPPBUGKMSBZZHX-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 653.52, ALogP 5.71, HBA 9, HBD 2, PSA 142.61, QED 0.2
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C(F)(F)F)cc4n3[C@@H](C)c3ccc(F)cc3)cc2)cc1
InChIKey: KPMTUCCYXWPTAN-FQEVSTJZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inverse agonist activity at human GAL4-fused FXR LBD transfected in 293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.65, ALogP 7.45, HBA 5, HBD 1, PSA 81.06, QED 0.19
Compound (SMILES): Cl.O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: IMVNFURYBZMFDZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CN(C)c1cc(CNCCCNC2CCCCC2)cc(CNCCCNC2CCCCC2)c1
InChIKey: ROBGNMFAVIGJDF-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 = 119.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.75, ALogP 4.56, HBA 5, HBD 4, PSA 51.36, QED 0.29
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(Cl)cc3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: MCKOAFYHBBPGJY-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 432.89, ALogP 5.73, HBA 4, HBD 3, PSA 82.28, QED 0.33
Compound (SMILES): NC(CCC1CC1)(c1ccc(F)c(NC(=O)[C@H]2C[C@](O)(c3ccccc3)CN2C(=O)Nc2ccc(Cl)cc2)c1)c1ccccn1
InChIKey: QSEWLZJVGPKOAW-WELJHWQCSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-p-nitroaniline as substrate assessed as inhibition constant
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 628.15, ALogP 6.4, HBA 5, HBD 4, PSA 120.58, QED 0.17
Compound (SMILES): c1ccc(CCN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)nc1
InChIKey: SAIGSQZFDUKMCV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 358.45, ALogP 2.87, HBA 5, HBD 1, PSA 60.94, QED 0.61
Compound (SMILES): OCCCc1c(F)cc(OCc2c(-c3ccc(Cl)cc3)csc2C(F)(F)F)cc1F
InChIKey: BOAMCXQNEWOXJV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in HEK293 cells assessed as calcium accumulation
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 462.87, ALogP 6.87, HBA 3, HBD 1, PSA 29.46, QED 0.39
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(OC)cc1F
InChIKey: BESGTZDNLCJYDZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho110 as substrate incubated for 1 hrs
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 338.38, ALogP 4.41, HBA 4, HBD 2, PSA 68.37, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCC1=C([C@@H](O)[C@H](CO)NC(=O)CCCCCCC)C1
InChIKey: WHXCOSOMEQMKRN-AHKZPQOWSA-N
Target: Sphingolipid delta(4)-desaturase DES1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15121
Assay: Inhibition of DES1 in human HGC-27 cell lysates
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 437.71, ALogP 6.59, HBA 3, HBD 3, PSA 69.56, QED 0.13
Compound (SMILES): O=C(O)c1cccc(Oc2cnc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1
InChIKey: QBROIZORAJPUHW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 586.59, ALogP 5.61, HBA 8, HBD 2, PSA 131.89, QED 0.25
Compound (SMILES): CCOc1ccc(NC(=O)CNC(=N)NC(=O)NC)cc1.O=C(O)C(F)(F)F
InChIKey: OUJSCULKPZUQRS-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 293.33, ALogP 0.48, HBA 4, HBD 5, PSA 115.34, QED 0.4
Compound (SMILES): c1ccc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)nc1
InChIKey: LIAIIZZCTUYSCA-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 12.91 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.55, ALogP 4.91, HBA 8, HBD 1, PSA 63.17, QED 0.49
Compound (SMILES): CN1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIKey: RADCPBDVIIIHFW-ZHBVZQQMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 6338.7 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.61, ALogP 5.66, HBA 3, HBD 1, PSA 35.83, QED 0.65
Compound (SMILES): C/C=C1\CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C4=NN(C)[C@H](c5ccccc5)[C@H]4C[C@@H]32)C1
InChIKey: LXLIQWALDYSARS-RZDAEKCOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 3507.52 nM (pChEMBL 5.460000038146973)
Descriptors: MW 416.65, ALogP 7.24, HBA 2, HBD 0, PSA 15.6, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)NCCCCCCCCCCCCCC
InChIKey: CHECHONEGOCFPO-GQXWAVMZSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1069.53
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: ROBFCRSYCFKWMV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of fluorescent-labeled BID-BH3 peptide binding to Mcl-1 (unknown origin) incubated for 20 mins by fluorescence polarization assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 539.78, ALogP 5.07, HBA 7, HBD 1, PSA 124.2, QED 0.27
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2CC[C@@H](O)[C@@H]2CN)n1
InChIKey: WCPYTZCFBXHTFQ-RBUKOAKNSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 509.52, ALogP 2.47, HBA 9, HBD 3, PSA 131.42, QED 0.36
Compound (SMILES): COc1cc(NC(=O)c2nnn(Cc3ccc(CN4CCOCC4)cc3)c2N)nc(OC)n1
InChIKey: AHPYZYXYONXLQJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: EC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.49, ALogP 0.8, HBA 11, HBD 2, PSA 142.54, QED 0.5
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cnccc3C)cc2)nc2cnccc12)C(N)=O
InChIKey: KZURFCSWLXPXIN-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 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 422.49, ALogP 4.21, HBA 6, HBD 2, PSA 117.58, QED 0.48
Compound (SMILES): O=C(O)c1ccc(/N=C/c2c(O)ccc3c2C2CCCCC2O3)cc1
InChIKey: SYMHHBSETXILLU-SRZZPIQSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-Leu-Ala-Gln-Ala-Val-Arg-Ser-Ser-Ser-Arg-Edans as substrate
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 337.38, ALogP 4.26, HBA 4, HBD 2, PSA 79.12, QED 0.82
Compound (SMILES): CC(C)=CCC[C@H](C)c1cccc2c(O)cc(C)cc12
InChIKey: MIXQKODVUFKCDW-HNNXBMFYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured every 30 sec for 10 mins by microplate photometer analysis
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 268.4, ALogP 5.7, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): COC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: ZQZLNUMNWMAXIZ-SVLVZLANSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): COc1ccc2c(c1OC)C(=O)c1nc(C#N)c(C#N)nc1-2
InChIKey: YIMMJHWPDQFOAQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 292.25, ALogP 1.45, HBA 7, HBD 0, PSA 108.89, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3ccccc23)cc1)c1ccc(Nc2ccncc2)cc1
InChIKey: BIOWHBFPQZDGRB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.5, ALogP 6.37, HBA 5, HBD 3, PSA 78.94, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: RBLWSDAIDNNWGE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 240.26, ALogP 2.81, HBA 3, HBD 1, PSA 54.98, QED 0.67
Compound (SMILES): O=C(CCCCCN1CCN2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1)NO
InChIKey: JKPLSFYMWTVURJ-FQRUVTKNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 511.46, ALogP 4.63, HBA 4, HBD 3, PSA 71.6, QED 0.25
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1
InChIKey: OIZQGEDKMRNFOC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic peptide RHKKAc-AMC as substrate by fluorescence-based assay
Measurement: IC50 = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.43, ALogP 2.24, HBA 4, HBD 3, PSA 88.67, QED 0.48
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3C(F)(F)F)cc2)nc2cnccc12)C(N)=O
InChIKey: MZQPUVCGPRTKGN-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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 475.47, ALogP 5.53, HBA 5, HBD 2, PSA 104.69, QED 0.38
Compound (SMILES): CCOC(=O)C[C@H]1C=C(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc21
InChIKey: NRCOTKSVARGOIM-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Time-Resolved Fluorescence Resonance energy Transfer (TR-FRET) Assay: For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally His6-tagged BRD4(1) (amino acids 44-168) and a synthetic acetylated histone H4 (Ac-H4) peptide with sequence GRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHGSGSK-biotin. The recombinant BRD4 protein produced in-house according to Filippakopoulos et al., Cell, 2012, 149:214-231 was expressed in E. coli and purified by means of (Ni-NTA) affinity and (Sephadex G-75) size exclusion chromatography. The Ac-H4 peptide can be purchased, for example, from Biosyntan (Berlin, Germany).In the assay, typically 11 different concentrations of each substance (0.1 nM, 0.33 nM, 1.1 nM, 3.8 nM, 13 nM, 44 nM, 0.15 μM, 0.51 μM, 1.7 μM, 5.9 μM and 20 μM) were analysed as duplicates on the same microtitre plate. For this purpose, 100-fold concentrated solutions in DMSO were prepared by serial dilutions (1:3.4) of a 2 mM stock solution into a clear, 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany). From this, 50 nl were transferred into a black test plate (Greiner Bio-One, Frickenhausen, Germany). The test was started by the addition of 2 μl of a BRD4 solution of 2.5 times the concentration (final concentration typically 10 to 50 nM in the 5 μl of reaction volume) in aqueous assay buffer [50 mM HEPES pH 7.5, 50 mM sodium chloride (NaCl), 0.25 mM CHAPS and 0.05% bovine serum albumin (BSA)] to the substances in the test plate. This was followed by a 10-minute incubation step at 22° C. for the pre-equilibration of putative complexes between BRD4 and the substances. Subsequently, 3 μl of a solution of 1.67 times the concentration (in assay buffer) consisting of Ac-H4 peptide (83.5 nM) and TR-FRET detection reagents [16.7 nM anti-6His-XL665 and 3.34 nM streptavidin cryptate (both from Cisbio Bioassays, Codolet, France), and 668 mM potassium fluoride (KF)] were added.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.87, ALogP 4.71, HBA 5, HBD 0, PSA 57.01, QED 0.6
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1C1=CCCCC1
InChIKey: RAKOZSHYZXOOHU-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 <= 10 nM (pChEMBL 8)
Descriptors: MW 376.46, ALogP 3.24, HBA 5, HBD 3, PSA 98.04, QED 0.64
Compound (SMILES): Cc1csc(/C=C2\CN(C)CC3C2=NN(c2ccccc2)C3c2cc(C)cs2)c1
InChIKey: ZMFSXHRXWHOFMK-WOJGMQOQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate incubated for 1 min by absorbance based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.62, ALogP 5.99, HBA 5, HBD 0, PSA 18.84, QED 0.52
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(C)=O
InChIKey: NIOHPZFOZHREKH-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 501.63, ALogP 4.66, HBA 7, HBD 1, PSA 103.34, QED 0.3
Compound (SMILES): O=C(NC1CCS(=O)(=O)CC1)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: XKOMJOIKEWTWMJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 482.39, ALogP 3.82, HBA 8, HBD 1, PSA 119.27, QED 0.51
Compound (SMILES): CCOc1ccncc1NC(=O)c1ccnc(NC(=O)C2CCCC2)c1
InChIKey: OVGGMGOSCMWAHF-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 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 354.41, ALogP 3.26, HBA 5, HBD 2, PSA 93.21, QED 0.83
Compound (SMILES): Clc1cccc(Nc2nc(-c3nccs3)cs2)c1
InChIKey: HOWDYBNISFBTJB-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 293.8, ALogP 4.66, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1ccc(Nc2nnc(-c3cc(-c4ccc(Br)cc4)nc4ccccc34)o2)cc1
InChIKey: ATIQFDFVZAKPBH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of biotinylated Bim peptide from Bcl-2 (unknown origin)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 457.33, ALogP 6.77, HBA 5, HBD 1, PSA 63.84, QED 0.32
Compound (SMILES): CCCCc1nc2c(N)nc(NCc3cccnc3)cc2n1Cc1ccccc1
InChIKey: DWPZFIDPUBPWDC-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.5, ALogP 4.41, HBA 6, HBD 2, PSA 81.65, QED 0.47
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccccc1
InChIKey: SMAGJKBPLQSSBM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.4, ALogP 4.6, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): Cc1nn(C)c2cc(NC(=O)NCCCn3cncc3C)ccc12
InChIKey: JKTDIFOPYPZXMP-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 = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 326.4, ALogP 2.6, HBA 5, HBD 2, PSA 76.77, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc(C(=O)Nc3cn(C4CCOCC4)nc3C(N)=O)o2)ccn1
InChIKey: WCEWYCYYQQTVEE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.42, ALogP 2.55, HBA 7, HBD 2, PSA 125.27, QED 0.68
Compound (SMILES): CC(=O)NC1CCN(CC[C@@H](C)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: LNDNOVPWCJVUIB-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.51, ALogP 4.45, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Cc1ccc(-c2ncc3c(=O)n(CC4(O)CCN(C(=O)CC(C)n5cccn5)CC4)cnn23)cc1
InChIKey: CSJWULTZZLZNMC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 475.55, ALogP 2.07, HBA 9, HBD 1, PSA 110.55, QED 0.46
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3nc4ccccc4n3C)c2C)c1
InChIKey: YLRAUTHJSAWTEM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 392.42, ALogP 2.73, HBA 8, HBD 1, PSA 96.09, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)ccc1OC(=O)c1ccccc1
InChIKey: UAPDIEQHDVVWQH-BWAHOGKJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by absorbance based analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 553.6, ALogP 4.4, HBA 7, HBD 1, PSA 128.36, QED 0.21
Compound (SMILES): Cn1cnc(COc2ccc3c(c2)C(C)(O)O[C@]32CC[C@H](n3c(-c4nonc4N)nc4cc(F)ccc43)CC2)n1
InChIKey: RBRVWDMIGBZNTB-PEPKCNCVSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 546.56, ALogP 3.72, HBA 12, HBD 2, PSA 152.16, QED 0.33
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2C(C)(C)C
InChIKey: TUQRMZSKAQZUKG-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 266.35, ALogP 3.56, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C12CCN(Cc1ccc(Cl)cc1)CC2
InChIKey: VSZPCQMXRFQRKH-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) assessed as reduction in CXCL10 induced calcium flux by FLIPR method
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.99, ALogP 3.65, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CCCCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O
InChIKey: NZRDZPJRGAUDMW-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Binding affinity to mitoNEET (unknown origin) by fluorescence based assay
Measurement: EC50 = 43740 nM (pChEMBL 4.360000133514404)
Descriptors: MW 320.8, ALogP 2.29, HBA 4, HBD 3, PSA 109.49, QED 0.67
Compound (SMILES): Clc1ccc(-c2cn3c(c2-c2ccccc2)CCC3)s1
InChIKey: VUUACPISHJGNFP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 299.83, ALogP 5.48, HBA 2, HBD 0, PSA 4.93, QED 0.59
Compound (SMILES): CS(=O)(=O)c1cccc(NC2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)C2=O)c1
InChIKey: DZKIUHYWWRPLSM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 474.54, ALogP 3.21, HBA 6, HBD 2, PSA 112.23, QED 0.46
Compound (SMILES): [3H]C([3H])([3H])OCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIKey: XCHHIKJEGXHKLQ-FOLQEALPSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Binding affinity to PPLS-HA tagged human GPR88 expressed in CHO cell membrane by filtration method
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.59, ALogP 4.39, HBA 5, HBD 1, PSA 77.68, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@]12C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)[C@@H]1C2
InChIKey: TZAPVATXARRGAZ-GLTNYXDESA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human P2Y1R in human 1321N1 cells
Measurement: EC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 421.24, ALogP -0.27, HBA 9, HBD 5, PSA 203.14, QED 0.38
Compound (SMILES): O=C(O)[C@H](CO)NC(=O)N1CCCC1
InChIKey: WGRRSLWDTWADOD-LURJTMIESA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 202.21, ALogP -0.76, HBA 3, HBD 3, PSA 89.87, QED 0.56
Compound (SMILES): Cc1ccccc1-n1c(/C=C/c2nnc(-c3ccc(C#N)cc3)o2)nnc1-c1ccc(S(C)(=O)=O)cn1
InChIKey: XUQMWZKEEWRARY-BUHFOSPRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 509.55, ALogP 4.13, HBA 10, HBD 0, PSA 140.45, QED 0.33
Compound (SMILES): COC(=O)c1cc2c(cn1)[nH]c1ccc(O)cc12
InChIKey: UULFOYXSWNADTF-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: Inhibition of UBE2N (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.23, ALogP 2.21, HBA 4, HBD 2, PSA 75.21, QED 0.64
Compound (SMILES): COc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCN(C)C[C@@H]4C)nc(F)c3Cl)c3ncn(C)c(=O)c23)c1F
InChIKey: XGWSFJCKZRJJKS-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 631.04, ALogP 2.32, HBA 11, HBD 3, PSA 160.84, QED 0.26
Compound (SMILES): CCOC(=O)COc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(C)C)c1F
InChIKey: OLCQEAAKSXAJGJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 447.4 nM (pChEMBL 6.349999904632568)
Descriptors: MW 594.69, ALogP 3.42, HBA 10, HBD 1, PSA 125.04, QED 0.21
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccccc3Cl)CC2)nc(N2CCCC2)n1
InChIKey: BJGBCMJYFYKSJB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 385.9, ALogP 3, HBA 5, HBD 0, PSA 52.57, QED 0.81
Compound (SMILES): c1cncc(C[C@H]2[C@H](Oc3ccc(-c4ccc5[nH]ccc5c4)nn3)C3CCN2CC3)c1
InChIKey: ALGQHHHCUISTSF-UKILVPOCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.51, ALogP 4.1, HBA 5, HBD 1, PSA 66.93, QED 0.54
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4ccccn4)cs3)cs2)c1
InChIKey: PMJQXHNQNXDBHP-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 44.79 nM (pChEMBL 7.349999904632568)
Descriptors: MW 405.33, ALogP 6.38, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): O=C(O)c1c(COCc2ccccc2)n(C(=O)c2ccccc2)c2ccccc12
InChIKey: FNESTKJAJHDXDZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) by competition radioligand binding assay
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 385.42, ALogP 4.74, HBA 4, HBD 1, PSA 68.53, QED 0.52
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cccc5c4ncn5C)[nH]n3)cc2)CC1
InChIKey: CKOGSBJQUOVKNO-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 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 429.53, ALogP 3.72, HBA 6, HBD 3, PSA 90.87, QED 0.45
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)c(I)cc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: UEHRZQMZQPJHIH-ZLUQDIKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) assessed as inhibition constant incubated for 180 mins by competitive radioligand binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 508.36, ALogP 2.62, HBA 6, HBD 1, PSA 62.24, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cc1cccc(Cl)c1)C(=O)N[C@H](CCCNC(=N)N)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: IDKRNKDEOZFTLY-MYTZRPOQSA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 967.62, ALogP -1.57, HBA 12, HBD 14, PSA 384.58, QED 0.02
Compound (SMILES): Fc1cccc(Nc2nc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)cs2)c1
InChIKey: VSHBMUKTSUYVQH-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 517.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 429.55, ALogP 7.48, HBA 5, HBD 1, PSA 37.81, QED 0.31
Compound (SMILES): CCCC[C@H](C)[C@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: UJWGEVYNZAXJKW-PIKUZRJESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 602.78, ALogP 4.6, HBA 5, HBD 4, PSA 129.39, QED 0.25
Compound (SMILES): CN(c1ncnc2[nH]ncc12)C1CCCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIKey: MPHZNTNUDLQIRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.36, ALogP 3.59, HBA 6, HBD 2, PSA 90.04, QED 0.62
Compound (SMILES): Cc1cc(C(=O)CN2CCC(O)CC2)c(C)n1-c1ccc(C#N)cc1
InChIKey: WFOUOZGIXDMUJU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal USP7 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 337.42, ALogP 2.61, HBA 5, HBD 1, PSA 69.26, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1
InChIKey: RWSQKAWHFBAQTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: O00506
Assay: Inhibition of STK25 (unknown origin) by FRET assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 376.48, ALogP 2.74, HBA 4, HBD 2, PSA 95.16, QED 0.86
Compound (SMILES): Cn1cc(S(=O)(=O)N2CC[C@@H](C(=O)Nc3ccc4scnc4c3)C2)c(C(F)(F)F)n1
InChIKey: FCQVUFBNIOUNDC-SNVBAGLBSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.48, ALogP 2.7, HBA 7, HBD 1, PSA 97.19, QED 0.65
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(Cl)cc5)CC4)c3)n2)cn1
InChIKey: YBROPVSGNAMDAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.99, ALogP 6.05, HBA 6, HBD 0, PSA 64.28, QED 0.32
Compound (SMILES): CCCCCCOc1cc2ccccc2nc1N
InChIKey: BSWICTKSUOKPJM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 (27 to 287 residues) in HEK-Blue hTLR8 cells assessed as induction of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 244.34, ALogP 3.78, HBA 3, HBD 1, PSA 48.14, QED 0.79
Compound (SMILES): O=S(=O)(O)OC[C@H]1O[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1O[SH](=O)(O)O.[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH]
InChIKey: LRSWTNPEWMSTJM-YCXLYQHCSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of HPSE (unknown origin) using fondaparinux as substrate incubated for 18 hrs by fluorescence plate reader analysis
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1709.43
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCC(F)F)cc2)cc(-c2cc(F)ccc2S(C)(=O)=O)n1
InChIKey: SKXDOVJWDKHFEB-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 549.58, ALogP 3.96, HBA 7, HBD 2, PSA 113.52, QED 0.43
Compound (SMILES): CCC(CC)n1c(=O)c(OC)nc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: XUCUUZVZPFEPFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 424.53, ALogP 1.39, HBA 9, HBD 1, PSA 119.31, QED 0.71
Compound (SMILES): COCCCN1CC2C(CNC(=O)c3nn(C(C)C)c4ccccc34)C2C1
InChIKey: ICBVDYUZEKUHTM-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 370.5, ALogP 2.56, HBA 5, HBD 1, PSA 59.39, QED 0.73
Compound (SMILES): CC(=O)Nc1nc(C(=O)NNC(=O)CCN2CCN(C)CC2)cs1
InChIKey: QHDKABQHBSLPIX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by fluorimetric assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 354.44, ALogP -0.5, HBA 7, HBD 3, PSA 106.67, QED 0.62
Compound (SMILES): Nc1cc(-c2ccccc2)nn1-c1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccccc1
InChIKey: UTTRMAAXIRVDMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) at 20 uM
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 445.49, ALogP 4.01, HBA 8, HBD 1, PSA 96.55, QED 0.44
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)Cc2cccc(CC(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)c2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GHTLRZPFBYFYIX-XVLAHCRKSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 937.15, ALogP 5.61, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): O=c1c2cncn2c2ccc(Cl)cc2n1Cc1cccnc1
InChIKey: VSHQZNAELPBUKM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 310.74, ALogP 2.75, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(OC(F)F)c1
InChIKey: VHXVCZMDTOIYOB-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 279.24, ALogP 3.73, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CCS(=O)(=O)N1CCC(Nc2ncc3nc(O)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: XSVHOVLWVODYOW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 422.51, ALogP 1.23, HBA 9, HBD 2, PSA 130.31, QED 0.74
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2c(Cl)cc(CNCCO)cn2n1
InChIKey: IVINZCVUHREYAM-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 461.91, ALogP 3.44, HBA 8, HBD 2, PSA 104.7, QED 0.42