lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: VVIQQTQLDDARAW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1 (unknown origin) in presence of ATP by Eurofins radiometric enzymatic assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 443.52, ALogP 2.28, HBA 11, HBD 3, PSA 138.01, QED 0.36
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(Cc3ccc(C(=O)NO)cc3)c2C1
InChIKey: AUEDMSVXWKXTGU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorescent peptide p53 (379 to 382 residues) (RHK(Ac)K(Ac)) as substrate by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.35, ALogP 3.22, HBA 5, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: IVXFXSGHRVGVIZ-WBCKFURZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 860.05, ALogP 8.68, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CC[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: BGPCGYBGJFZOPY-CGOLMLKISA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGluR8 receptor expressed in HEK293 cells by IP-1 HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@@H]2CCCC[C@@H]2NC(=O)c2cc(=O)[nH]c3c(F)cccc23)CC1
InChIKey: FZNWILPXXNKETO-YADHBBJMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human Caspase-3 activity using Ac-DEVD-pNA as substrate incubated for 5 mins by FRET-enzymatic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 629.49, ALogP 3.88, HBA 7, HBD 3, PSA 140.68, QED 0.28
Compound (SMILES): NS(=O)(=O)c1c(CC2CCNCC2)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
InChIKey: LHOHTNKBXFSQBC-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.63, ALogP 2.19, HBA 7, HBD 4, PSA 138.68, QED 0.42
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2c(Cl)c(Cl)cc3[nH]ccc23)CC1=O
InChIKey: PZZMLUYOSFDDHG-RAXLEYEMSA-N
Target: Gamma-aminobutyric acid receptor-associated protein-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0R8
Assay: Inhibition of GABARAPL1 (unknown origin) by Alphascreen assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 394.3, ALogP 3.53, HBA 4, HBD 2, PSA 65.2, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): CCN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: VVIQQTQLDDARAW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of CSNK2A2 (unknown origin) in presence of ATP by Eurofins radiometric enzymatic assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 443.52, ALogP 2.28, HBA 11, HBD 3, PSA 138.01, QED 0.36
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(Cc3ccc(C(=O)NO)cc3)c2C1
InChIKey: AUEDMSVXWKXTGU-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 using Boc-Lys(tri-fluoroacetyl)-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 381.35, ALogP 3.22, HBA 5, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: IVXFXSGHRVGVIZ-WBCKFURZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 860.05, ALogP 8.68, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CN1CCN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@@H]2CCCC[C@@H]2NC(=O)c2cc(=O)[nH]c3c(F)cccc23)CC1
InChIKey: FZNWILPXXNKETO-YADHBBJMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of HCov-229E 3CLpro by FRET-enzymatic assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 629.49, ALogP 3.88, HBA 7, HBD 3, PSA 140.68, QED 0.28
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2c(Cl)c(Cl)cc3[nH]ccc23)CC1=O
InChIKey: PZZMLUYOSFDDHG-RAXLEYEMSA-N
Target: Gamma-aminobutyric acid receptor-associated protein-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60520
Assay: Inhibition of GABARAPL2 (unknown origin) by Alphascreen assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 394.3, ALogP 3.53, HBA 4, HBD 2, PSA 65.2, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): CCN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: VVIQQTQLDDARAW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in digitonin-permeabilized HEK293 cells incubated for 25 mins by NanoBRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.52, ALogP 2.28, HBA 11, HBD 3, PSA 138.01, QED 0.36
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(Cc3ccc(C(=O)NO)cc3)c2C1
InChIKey: AUEDMSVXWKXTGU-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 using fluorescent peptide p53 (379 to 382 residues) RHKK(Ac) as substrate by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.35, ALogP 3.22, HBA 5, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): CN1CCN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@@H]2CCCC[C@@H]2NC(=O)c2cc(=O)[nH]c3c(F)cccc23)CC1
InChIKey: FZNWILPXXNKETO-YADHBBJMSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: Inhibition of Infectious bronchitis virus 3CLpro by FRET-enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 629.49, ALogP 3.88, HBA 7, HBD 3, PSA 140.68, QED 0.28
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of human AMPK alpha2/beta1/gamma1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(Cc3ccc(C(=O)NO)cc3)c2C1
InChIKey: AUEDMSVXWKXTGU-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 using fluorescent peptide p53 (379 to 382 residues) RHKK(Ac) as substrate by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.35, ALogP 3.22, HBA 5, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LYN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of human DRAK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM
Measurement: IC50 = 3205 nM (pChEMBL 5.489999771118164)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 2059 nM (pChEMBL 5.690000057220459)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: PQWRZQIWMNBRRU-NSHDSACASA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.25, ALogP 1.03, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): Clc1cccc(Cl)c1CSc1nnc(-c2ccc[nH]2)o1
InChIKey: MNPOBXLPCWFONX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3/beta4 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 326.21, ALogP 4.66, HBA 4, HBD 1, PSA 54.71, QED 0.71
Compound (SMILES): Cc1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2[C@H]1CC[C@H](O)CC1
InChIKey: OUOQXEFHIIUYNW-JOCQHMNTSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 472.23, ALogP 3.76, HBA 5, HBD 2, PSA 53.32, QED 0.7
Compound (SMILES): Cc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)cc(OCc2cccc(C#N)c2)c1CNC(CO)(CO)CO
InChIKey: YYCTXKOYPCCWLF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 133.17 nM (pChEMBL 6.880000114440918)
Descriptors: MW 566.65, ALogP 4.45, HBA 8, HBD 4, PSA 132.04, QED 0.15
Compound (SMILES): O=C(O)C1CCN(CCCCOc2cccc(-c3cccc(COc4cc(OCc5ccc6nonc6c5)c(CN[C@H](CO)C(=O)O)cc4Cl)c3Cl)c2)CC1
InChIKey: YXUNDVRWIGVOFU-PGUFJCEWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 793.7, ALogP 6.85, HBA 11, HBD 4, PSA 176.71, QED 0.06
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCNCCN4CCCCC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: INXBIHGKWQUGEO-PSXMRANNSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 778.73, ALogP 6.73, HBA 11, HBD 4, PSA 151.44, QED 0.06
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): Cc1cc(C#N)cc(C)c1C(=O)N[C@@H](CNC(=O)Cn1c(=O)[nH]c2ncccc21)C(=O)O
InChIKey: ZBVHHUZMSQXUEW-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.43, ALogP 0.21, HBA 7, HBD 4, PSA 169.97, QED 0.41
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCCN(CCO)CCO)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: JKCKHYRTRRSETQ-UUWRZZSWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 769.68, ALogP 5.34, HBA 12, HBD 5, PSA 179.87, QED 0.06
Compound (SMILES): O=C(c1ccc(Nc2cc(-c3ccc4nnn(C5CCCCC5)c4c3)ccn2)nc1)N1CCOCC1
InChIKey: JRDXBFKOJWSWAB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 13.24 nM (pChEMBL 7.880000114440918)
Descriptors: MW 483.58, ALogP 4.61, HBA 8, HBD 1, PSA 98.06, QED 0.44
Compound (SMILES): Cc1cc(-c2nc(N3CCOC[C@H]3C)c3ccn(S(C)(=O)=O)c3n2)c2cc[nH]c2c1
InChIKey: XKFALBVNCREIJB-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 425.51, ALogP 2.92, HBA 7, HBD 1, PSA 93.11, QED 0.54
Compound (SMILES): Cc1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2C1CCCC1
InChIKey: MTSCHBMCVYDVNX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 442.2, ALogP 4.39, HBA 4, HBD 1, PSA 33.09, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: TUNMPZKBFKWZSA-MUTRJDDOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.222 nM (pChEMBL 9.649999618530273)
Descriptors: MW 3979.4
Compound (SMILES): Cc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CN[C@@H](CO)C(=O)O
InChIKey: KDVQOUFDFPIKLM-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 419.48, ALogP 3.72, HBA 5, HBD 3, PSA 95.86, QED 0.38
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc3ccccc3c2)nc2c1ccn2S(C)(=O)=O
InChIKey: BQQASQZZKYWHBD-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.5, ALogP 2.68, HBA 8, HBD 0, PSA 90.21, QED 0.5
Compound (SMILES): O=C(Cn1cnc2ccccc21)NC[C@H](NC(=O)c1ccccc1Cl)C(=O)O
InChIKey: VQRULHQPNPSHHK-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.82, ALogP 1.69, HBA 5, HBD 3, PSA 113.32, QED 0.56
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CN[C@H](CO)C(=O)O)cc2)cccc1-c1ccccc1
InChIKey: IKYKAZPLLVYXQX-JOCHJYFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 405.45, ALogP 3.42, HBA 5, HBD 3, PSA 95.86, QED 0.39
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCNCCO)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: QKCZXFQUIYDVDX-WJOKGBTCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 711.6, ALogP 5.24, HBA 11, HBD 5, PSA 168.43, QED 0.07
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3occc23)nc2c1ccn2S(C)(=O)=O
InChIKey: PAHMXHACZGOLOE-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 412.47, ALogP 2.88, HBA 8, HBD 0, PSA 90.46, QED 0.51
Compound (SMILES): N[C@@H]1CCN(c2nc3c(C(F)F)c(Br)c(Br)cc3n2C2CCOCC2)C1
InChIKey: SWANEGKPPCJDTE-SECBINFHSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.18, ALogP 4.39, HBA 5, HBD 1, PSA 56.31, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
InChIKey: HKQXTORGXDGFIQ-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.4, ALogP 2.01, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(Cl)c(-c3cnn(C4CCOCC4)c3)n2)CC1
InChIKey: UNMIAKOXZHWRSV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.96, ALogP 2.18, HBA 8, HBD 1, PSA 102.24, QED 0.76
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNC(CO)(CO)CO
InChIKey: MFKRHMOEHVRUQL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 72.42 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.52, ALogP 2.7, HBA 7, HBD 4, PSA 108.25, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: YFQOHYGJBXNKKX-OXNKRTJPSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 3929.33
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CNC(CO)(CO)CO)cc2)cccc1-c1ccccc1
InChIKey: GKRVCSIYGOIWOH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 25.56 nM (pChEMBL 7.590000152587891)
Descriptors: MW 421.49, ALogP 2.69, HBA 6, HBD 4, PSA 99.02, QED 0.31
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCCN4CCC(O)CC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: JDVOVIZBVSBGBT-PGUFJCEWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 765.69, ALogP 6.51, HBA 11, HBD 4, PSA 159.64, QED 0.07
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3ocnc3C)cc2)on1
InChIKey: ATLFUVSBWFVMCI-MJGOQNOKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Inhibition of VHL/Elongin B/Elogin C (unknown origin) using FAM-DEALA-Hyp-YIPD as substrate by fluorescence polarization assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.46, ALogP 1.77, HBA 7, HBD 2, PSA 121.7, QED 0.62
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCNC(=O)C5)ccn4)c3)cc21
InChIKey: MSZSKQDTQOXXHU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 456.51, ALogP 2.78, HBA 8, HBD 2, PSA 117.93, QED 0.47
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: PQWRZQIWMNBRRU-NSHDSACASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of recombinant human Integrin alphaVbeta3 using TMB as substrate incubated for 2 hrs in presence of vitronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.25, ALogP 1.03, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1C(=O)N[C@@H](CNC(=O)Cn1c(=O)[nH]c2ncccc21)C(=O)O
InChIKey: ZBVHHUZMSQXUEW-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of recombinant human Integrin alphaVbeta3 using TMB as substrate incubated for 2 hrs in presence of vitronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 0.21, HBA 7, HBD 4, PSA 169.97, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(=O)O
InChIKey: BRSAFVDQMOMDOC-RRRCILPDSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1684.93
Compound (SMILES): CC[N+]1(C)CCN(c2ccc(C(=O)Nc3cccc(C)n3)cc2)CC1.[I-]
InChIKey: TYKIRTIGTHHZSX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 339.46, ALogP 2.93, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
InChIKey: AHSGKBFCUVLHDJ-KZAUDZKBSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1731.01
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(Cl)c(-c3cnn(C4CCOCC4)c3)n2)CC1
InChIKey: UNMIAKOXZHWRSV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 440.96, ALogP 2.18, HBA 8, HBD 1, PSA 102.24, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3ccnc(N4CCC(O)CC4)c3)ccn2)cc1
InChIKey: NLRHVKWCIIKLON-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9/Cyclin T1 in presence of ATP by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 3.37, HBA 6, HBD 2, PSA 87.58, QED 0.68
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: PQWRZQIWMNBRRU-NSHDSACASA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta5 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.25, ALogP 1.03, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1C(=O)N[C@@H](CNC(=O)Cn1c(=O)[nH]c2ncccc21)C(=O)O
InChIKey: ZBVHHUZMSQXUEW-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta5 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 0.21, HBA 7, HBD 4, PSA 169.97, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(=O)O
InChIKey: BRSAFVDQMOMDOC-RRRCILPDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1684.93
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)/C=C/c1cccnc1
InChIKey: XFCDIVOWAPYSPP-ZHACJKMWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 20.13 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.45, ALogP 2.19, HBA 4, HBD 3, PSA 83.12, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: TUNMPZKBFKWZSA-MUTRJDDOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of 125I-rat amylin from human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 0.344 nM (pChEMBL 9.460000038146973)
Descriptors: MW 3979.4
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)CCCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: LIXOSUQGEBHZSS-DTQAZKPQSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.63, ALogP 3.51, HBA 5, HBD 4, PSA 112.22, QED 0.17
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: PQWRZQIWMNBRRU-NSHDSACASA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of recombinant human Integrin alphaVbeta6 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.25, ALogP 1.03, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1C(=O)N[C@@H](CNC(=O)Cn1c(=O)[nH]c2ncccc21)C(=O)O
InChIKey: ZBVHHUZMSQXUEW-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of recombinant human Integrin alphaVbeta6 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 0.21, HBA 7, HBD 4, PSA 169.97, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(Cl)c(-c3cnn(C4CCOCC4)c3)n2)CC1
InChIKey: UNMIAKOXZHWRSV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 440.96, ALogP 2.18, HBA 8, HBD 1, PSA 102.24, QED 0.76
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: PQWRZQIWMNBRRU-NSHDSACASA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta8 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.25, ALogP 1.03, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1C(=O)N[C@@H](CNC(=O)Cn1c(=O)[nH]c2ncccc21)C(=O)O
InChIKey: ZBVHHUZMSQXUEW-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta8 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 0.21, HBA 7, HBD 4, PSA 169.97, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: TUNMPZKBFKWZSA-MUTRJDDOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of 125I-rat amylin from rat AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 0.203 nM (pChEMBL 9.6899995803833)
Descriptors: MW 3979.4
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: PQWRZQIWMNBRRU-NSHDSACASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of recombinant human Integrin alpha4beta1 using TMB as substrate incubated for 2 hrs in presence of VCAM-1 by ELISA
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 452.25, ALogP 1.03, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1C(=O)N[C@@H](CNC(=O)Cn1c(=O)[nH]c2ncccc21)C(=O)O
InChIKey: ZBVHHUZMSQXUEW-AWEZNQCLSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of recombinant human Integrin alpha4beta1 using TMB as substrate incubated for 2 hrs in presence of VCAM-1 by ELISA
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.43, ALogP 0.21, HBA 7, HBD 4, PSA 169.97, QED 0.41
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: PQWRZQIWMNBRRU-NSHDSACASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of recombinant human Integrin alpha5beta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.25, ALogP 1.03, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1C(=O)N[C@@H](CNC(=O)Cn1c(=O)[nH]c2ncccc21)C(=O)O
InChIKey: ZBVHHUZMSQXUEW-AWEZNQCLSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of recombinant human Integrin alpha5beta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.43, ALogP 0.21, HBA 7, HBD 4, PSA 169.97, QED 0.41
Compound (SMILES): NS(=O)(=O)c1c(CC2CCNCC2)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
InChIKey: LHOHTNKBXFSQBC-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P51787
Assay: Inhibition of KCNQ1/KCNE1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.63, ALogP 2.19, HBA 7, HBD 4, PSA 138.68, QED 0.42
Compound (SMILES): NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(CC4CNC4)CC3)cc2)c1-c1nn[nH]n1
InChIKey: OASRXZZSPMUCKN-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P51787
Assay: Inhibition of KCNQ1/KCNE1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.57, ALogP 2.6, HBA 7, HBD 3, PSA 129.89, QED 0.45
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of human AMPK alpha2/beta1/gamma1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3ocnc3C)cc2)on1
InChIKey: ATLFUVSBWFVMCI-MJGOQNOKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Inhibition of VHL/Elongin B/Elogin C (unknown origin) using FAM-DEALA-Hyp-YIPD as substrate by fluorescence polarization assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.46, ALogP 1.77, HBA 7, HBD 2, PSA 121.7, QED 0.62
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Inhibition of human AMPK alpha2/beta1/gamma1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ncc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: WIZPFVWZYLEGII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 478.41, ALogP 3.86, HBA 9, HBD 2, PSA 100.27, QED 0.53
Compound (SMILES): CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccccc3)CC2C)s1
InChIKey: GKJRKKLZXGMRJW-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 387.51, ALogP 2.25, HBA 6, HBD 2, PSA 77.57, QED 0.79
Compound (SMILES): CN1CCN(Cc2cc(=O)n3nc(Nc4c5c(cc6c4CCC6)CCC5)nc3[nH]2)CC1
InChIKey: SWPJCCHZKXSAGF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 419.53, ALogP 1.89, HBA 7, HBD 2, PSA 81.56, QED 0.67
Compound (SMILES): Cn1cnc(Cn2c(=O)nc(Nc3cc4c(F)n(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
InChIKey: KELCWIHYSVOYMQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 549.88, ALogP 2.47, HBA 11, HBD 1, PSA 117.45, QED 0.26
Compound (SMILES): C=CCn1cc(C#N)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc21
InChIKey: RUOZGWDXBRRPKV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.32, ALogP 2.03, HBA 5, HBD 2, PSA 103.57, QED 0.72
Compound (SMILES): CCCCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZFHPRXXBOYYMCJ-KLHDSHLOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as reduction of 4-methylumbelliferone liberation using 4-methylumbelliferyl-beta-glucopyranoside as substrate preincubated with enzyme for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 287.44, ALogP 1.96, HBA 4, HBD 4, PSA 72.72, QED 0.44
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4cc(F)cc(C#N)c4)cc3F)c2=O)n[nH]c1=O
InChIKey: QZXBKOZJIXWIAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 503.39, ALogP 3.95, HBA 7, HBD 1, PSA 105.7, QED 0.42
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2c2nc3ccccc3[nH]2)c(F)c1
InChIKey: WAYYBPOBBZQPQM-MGPLVRAMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 343.33, ALogP 2.85, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cccc(N=C=S)c3)[nH]c2c1=O
InChIKey: ZSFCIKCVGRJBFS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.37, ALogP 2.22, HBA 6, HBD 2, PSA 95.9, QED 0.57
Compound (SMILES): NC(=O)c1cccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)c1
InChIKey: NGACBAAYLMDCFT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 532.55, ALogP 6.87, HBA 7, HBD 3, PSA 105.82, QED 0.21