lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)O)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21
InChIKey: LWGDXGIKDSEBGF-JDGBCZCZSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at N-terminal His-tagged cIAP1-BIR3 domain (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate preincubated for 2 hrs with protein followed by substrate addition measured after 2 hrs by DELFIA assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 615.71, ALogP 0.56, HBA 8, HBD 5, PSA 183.24, QED 0.23
Compound (SMILES): Cn1cc(-c2cc(C(=O)/N=c3\[nH]c4ccccc4n3[C@H]3CC[C@H](O)CC3)ccn2)cn1
InChIKey: VSADFXZBXNTHOQ-IYARVYRRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Biochemical EGFR Inhibition Assays (5 mM ATP): 5 μL of EGFR enzyme form in assay buffer (50 mM HEPES pH 7.3, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween 20, 2 mM DTT) are dispensed into columns 1-23, than 5 μL of ATP and ULight-poly-GT substrate (PerkinElmer; TRF0100-M) mix in assay buffer is added to all wells (final assay concentration of the ULight-poly-GT substrate 200 nM). Each of the different EGFR enzyme form assays is available at low ATP (final assay concentration 5 μM). After 90 minutes incubation at room temperature 5 μL EDTA (final assay concentration 50 mM) and LANCE Eu-anti-P-Tyr (PT66) antibody (PerkinElmer, AD0069) (final assay concentration 6 nM) mix are added to stop the reaction and start the binding of the antibody. After additional 60 minutes incubation at room temperature the signal is measured in a PerkinElmer Envision HTS Multilabel Reader using the TR-FRET LANCE Ultra specs of PerkinElmer (used wavelengths: excitation 320 nm, emission 1 665 nm, emission 2 615 nm). Each plate contains 16 wells of a negative control (diluted DMSO instead of test compound; w EGFR enzyme form; column 23) and 16 wells of a positive control (diluted DMSO instead of test compound; w/o EGFR enzyme form; column 24). Negative and positive control values are used for normalization and IC50 values are calculated and analysed using a 4 parametric logistic model.
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 416.49, ALogP 2.98, HBA 6, HBD 2, PSA 101.09, QED 0.54
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C(C)(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: WYLCQKJYTVNVCY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.46, ALogP 3.67, HBA 7, HBD 2, PSA 111.03, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\C4=COc5ccccc5O4)C(=O)N3)cc2)CC1
InChIKey: UJFIKRCFDAMOMY-RGEXLXHISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.47, ALogP 2.53, HBA 7, HBD 2, PSA 78.43, QED 0.75
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIKey: KNBYFXZNSOENGW-LKFCYVNXSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 BD1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.82, ALogP 2.53, HBA 5, HBD 2, PSA 101.21, QED 0.88
Compound (SMILES): Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UTCVPVMMHVQGPZ-SFHVURJKSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human SST4
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 412.47, ALogP 4.15, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): Fc1ccccc1N1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1
InChIKey: PYPBLFWWKTTZTR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.45, ALogP 4.16, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CCN5C(=O)CC[C@H]5C4)C3)[nH]c12
InChIKey: UYSOGWLYOSWGNI-IKGGRYGDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (s)-mephenytoin as substrate preincubated for 5 mins followed by NADPH addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 412.51, ALogP 2.96, HBA 3, HBD 2, PSA 68.44, QED 0.81
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)N(C)CCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: BGQOUQWQPRPBKN-UHFFFAOYSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15375
Assay: Inhibition of human wild type partial length EphA7 (Y608 to S912 residues) expressed in bacterial expression system by Kinomescan method
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 670.7, ALogP 5.32, HBA 9, HBD 2, PSA 118.68, QED 0.25
Compound (SMILES): Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c21
InChIKey: NITRYQLITNTCTJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to NLuc human A1 receptor expressed in HEK293 cells assessed as dissociation constant by NanoBRET assay
Measurement: Kd = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 315.38, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DZOXHHUQYQUKJB-KHKKPXNASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 2055.4
Compound (SMILES): COC(=O)Nc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: ZFXGOGALEGXWEL-FQEVSTJZSA-N
Target: Myosin light chain kinase 2, skeletal/cardiac muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1R3
Assay: Inhibition of MYLK2 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)nc1
InChIKey: MMZYGJCCLIZGBV-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 435.58, ALogP 3.09, HBA 6, HBD 3, PSA 89.18, QED 0.33
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GGSMZHDDHVZCIH-IADDZVCRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells assessed as kinetic dissociation constant by NanoBRET competition binding assay
Measurement: Kd = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 502.96, ALogP 1.65, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2ccccc2CSCC[C@H](C(N)=O)NC1=O
InChIKey: GZRKTERPLFQBDK-QVKFSNMJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1347.68
Compound (SMILES): COc1ccc2c3c(cccc13)C(=O)N(Cc1ccc(C(=O)NO)cc1)C2=O
InChIKey: DUDRNIOSRBCEFQ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 incubated for 30 to 60 mins by HDAC-Glo I/II assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.37, ALogP 2.76, HBA 5, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(CC3CC3)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: IVQYTNHIHIIOCN-KESTWPANSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 444.62, ALogP 3.01, HBA 7, HBD 4, PSA 102.41, QED 0.41
Compound (SMILES): O=C1NC(Nc2cccc(F)c2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: KRXQWLCJHMDEDM-MLPAPPSSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 325.3, ALogP 2.49, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): Nc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
InChIKey: YJNKDMJBFHJGJJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K using MCA-Arg-Pro-Lys-Pro-Val-Glu-NVAL-Trp-Arg-Lys-(DNP)-NH2 as substrate pretreated for 60 mins followed by substrate addition and incubated for 30 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.89, ALogP 5.32, HBA 7, HBD 3, PSA 88.75, QED 0.4
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-XOGKYOQESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production by measuring unbound concentration incubated for 45 mins by HTRF assay
Measurement: EC50 < 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 682.66, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: NGLIKRYKHLMUBP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 K650E mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 8.55 nM (pChEMBL 8.069999694824219)
Descriptors: MW 580.52, ALogP 6.49, HBA 9, HBD 2, PSA 87.67, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(N2CCC(N3CCOCC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: NSQXUXMIWSHGRV-LJQANCHMSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 654.57, ALogP 6.71, HBA 8, HBD 3, PSA 107.64, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N(CCO)C(=O)Cc2ccccc2)cc1
InChIKey: YKTXZBJZADGNSE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 incubated for 45 mins by microplate reader assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 356.38, ALogP 0.94, HBA 5, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): CCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: UXIAMCZUNQBRTJ-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 304.37, ALogP 2.73, HBA 5, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCCO2
InChIKey: DYHKEGKDOOZETF-UVTDQMKNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 321.34, ALogP 2.4, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): C=CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIKey: HAXNHVLKQBGHQG-UHFFFAOYSA-N
Target: CXXC-type zinc finger protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LFL8
Assay: Inhibition of GST-tagged human CXXC5 (255 to 305 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 259.31, ALogP 1.82, HBA 2, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): CC(CCCc1ccccc1)CNC(=O)/N=C(\N)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JEOPVCICUSQEFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.61, ALogP 3.1, HBA 4, HBD 4, PSA 118.42, QED 0.38
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccccc3)NC2=O)ccc1O
InChIKey: UUXDJIVNVOOKFQ-LCYFTJDESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 309.32, ALogP 2.34, HBA 5, HBD 3, PSA 82.95, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)O)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21
InChIKey: LWGDXGIKDSEBGF-JDGBCZCZSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Antagonist activity at N-terminal His-tagged cIAP2-BIR3 domain (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate preincubated for 2 hrs with protein followed by substrate addition measured after 2 hrs by DELFIA assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 615.71, ALogP 0.56, HBA 8, HBD 5, PSA 183.24, QED 0.23
Compound (SMILES): Cn1cc(-c2cc(C(=O)/N=c3\[nH]c4ccccc4n3[C@H]3CC[C@H](O)CC3)ccn2)cn1
InChIKey: VSADFXZBXNTHOQ-IYARVYRRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Biochemical EGFR Inhibition Assays (100 mM ATP): 5 μL of EGFR enzyme form in assay buffer (50 mM HEPES pH 7.3, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween 20, 2 mM DTT) are dispensed into columns 1-23, than 5 μL of ATP and ULight-poly-GT substrate (PerkinElmer; TRF0100-M) mix in assay buffer is added to all wells (final assay concentration of the ULight-poly-GT substrate 200 nM). Each of the different EGFR enzyme form assays is available at high ATP levels (final assay concentration 100 μM). After 90 minutes incubation at room temperature 5 μL EDTA (final assay concentration 50 mM) and LANCE Eu-anti-P-Tyr (PT66) antibody (PerkinElmer, AD0069) (final assay concentration 6 nM) mix are added to stop the reaction and start the binding of the antibody. After additional 60 minutes incubation at room temperature the signal is measured in a PerkinElmer Envision HTS Multilabel Reader using the TR-FRET LANCE Ultra specs of PerkinElmer (used wavelengths: excitation 320 nm, emission 1 665 nm, emission 2 615 nm). Each plate contains 16 wells of a negative control (diluted DMSO instead of test compound; w EGFR enzyme form; column 23) and 16 wells of a positive control (diluted DMSO instead of test compound; w/o EGFR enzyme form; column 24). Negative and positive control values are used for normalization and IC50 values are calculated and analysed using a 4 parametric logistic model.
Measurement: IC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.49, ALogP 2.98, HBA 6, HBD 2, PSA 101.09, QED 0.54
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C(C)(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: WYLCQKJYTVNVCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.46, ALogP 3.67, HBA 7, HBD 2, PSA 111.03, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\C4=COc5ccccc5O4)C(=O)N3)cc2)CC1
InChIKey: UJFIKRCFDAMOMY-RGEXLXHISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 417.47, ALogP 2.53, HBA 7, HBD 2, PSA 78.43, QED 0.75
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIKey: KNBYFXZNSOENGW-LKFCYVNXSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 BD2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 359.82, ALogP 2.53, HBA 5, HBD 2, PSA 101.21, QED 0.88
Compound (SMILES): Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UTCVPVMMHVQGPZ-SFHVURJKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Agonist activity at rat SST5
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 412.47, ALogP 4.15, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CCN5C(=O)CC[C@H]5C4)C3)[nH]c12
InChIKey: UYSOGWLYOSWGNI-IKGGRYGDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 412.51, ALogP 2.96, HBA 3, HBD 2, PSA 68.44, QED 0.81
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)N(C)CCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: BGQOUQWQPRPBKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of human wild type partial length Mer (R557 to L884 residues) expressed in bacterial expression system by Kinomescan method
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 670.7, ALogP 5.32, HBA 9, HBD 2, PSA 118.68, QED 0.25
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c21
InChIKey: NITRYQLITNTCTJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human A1R E172 5.30A mutant in presence of CA200645 by saturation NanoBRET binding assay
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 315.38, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COC(=O)Nc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: ZFXGOGALEGXWEL-FQEVSTJZSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of CRIK (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GGSMZHDDHVZCIH-IADDZVCRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expressed in HEK293 cells assessed as kinetic dissociation constant by NanoBRET competition binding assay
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 502.96, ALogP 1.65, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): O=C1NC(Nc2cccc(F)c2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: KRXQWLCJHMDEDM-MLPAPPSSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 325.3, ALogP 2.49, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-XOGKYOQESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 682.66, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N(CCO)C(=O)Cc2ccccc2)cc1
InChIKey: YKTXZBJZADGNSE-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 incubated for 45 mins by microplate reader assay
Measurement: IC50 = 5334 nM (pChEMBL 5.269999980926514)
Descriptors: MW 356.38, ALogP 0.94, HBA 5, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): CCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: UXIAMCZUNQBRTJ-XFFZJAGNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.37, ALogP 2.73, HBA 5, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCCO2
InChIKey: DYHKEGKDOOZETF-UVTDQMKNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.34, ALogP 2.4, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CC(CCCc1ccccc1)CNC(=O)/N=C(\N)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JEOPVCICUSQEFS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 428.61, ALogP 3.1, HBA 4, HBD 4, PSA 118.42, QED 0.38
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccccc3)NC2=O)ccc1O
InChIKey: UUXDJIVNVOOKFQ-LCYFTJDESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 309.32, ALogP 2.34, HBA 5, HBD 3, PSA 82.95, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C(C)(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: WYLCQKJYTVNVCY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.46, ALogP 3.67, HBA 7, HBD 2, PSA 111.03, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\C4=COc5ccccc5O4)C(=O)N3)cc2)CC1
InChIKey: UJFIKRCFDAMOMY-RGEXLXHISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 417.47, ALogP 2.53, HBA 7, HBD 2, PSA 78.43, QED 0.75
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIKey: KNBYFXZNSOENGW-LKFCYVNXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.82, ALogP 2.53, HBA 5, HBD 2, PSA 101.21, QED 0.88
Compound (SMILES): Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UTCVPVMMHVQGPZ-SFHVURJKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Agonist activity at rat SST5
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 412.47, ALogP 4.15, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CCN5C(=O)CC[C@H]5C4)C3)[nH]c12
InChIKey: UYSOGWLYOSWGNI-IKGGRYGDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 412.51, ALogP 2.96, HBA 3, HBD 2, PSA 68.44, QED 0.81
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)N(C)CCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: BGQOUQWQPRPBKN-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition human wild type partial length Tie2 (N804 to T1112 residues) expressed in bacterial expression system by Kinomescan method
Measurement: IC50 = 216.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 670.7, ALogP 5.32, HBA 9, HBD 2, PSA 118.68, QED 0.25
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c21
InChIKey: NITRYQLITNTCTJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human A1R L250 6.51A mutant in presence of CA200645 by saturation NanoBRET binding assay
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 315.38, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COC(=O)Nc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: ZFXGOGALEGXWEL-FQEVSTJZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): O=C1NC(Nc2cccc(F)c2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: KRXQWLCJHMDEDM-MLPAPPSSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.3, ALogP 2.49, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-XOGKYOQESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as cGMP production measured after 24 hrs by FLIPR assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 682.66, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N(CCO)C(=O)Cc2ccccc2)cc1
InChIKey: YKTXZBJZADGNSE-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 incubated for 45 mins by microplate reader assay
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 356.38, ALogP 0.94, HBA 5, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): CC(CCCc1ccccc1)CNC(=O)/N=C(\N)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JEOPVCICUSQEFS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.61, ALogP 3.1, HBA 4, HBD 4, PSA 118.42, QED 0.38
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccccc3)NC2=O)ccc1O
InChIKey: UUXDJIVNVOOKFQ-LCYFTJDESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CP-55940-activated CB1 receptor (unknown origin) by beta-arrestin assay
Measurement: IC50 = 4703 nM (pChEMBL 5.329999923706055)
Descriptors: MW 309.32, ALogP 2.34, HBA 5, HBD 3, PSA 82.95, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C(C)(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: WYLCQKJYTVNVCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 408.46, ALogP 3.67, HBA 7, HBD 2, PSA 111.03, QED 0.68
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIKey: KNBYFXZNSOENGW-LKFCYVNXSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT BD1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.82, ALogP 2.53, HBA 5, HBD 2, PSA 101.21, QED 0.88
Compound (SMILES): Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UTCVPVMMHVQGPZ-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 412.47, ALogP 4.15, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)N(C)CCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: BGQOUQWQPRPBKN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type CD74 fused TRKA (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of TRKA phosphorylation incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 670.7, ALogP 5.32, HBA 9, HBD 2, PSA 118.68, QED 0.25
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 1 hrs followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c21
InChIKey: NITRYQLITNTCTJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human A1R H251 6.52A mutant in presence of CA200645 by saturation NanoBRET binding assay
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 315.38, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COC(=O)Nc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: ZFXGOGALEGXWEL-FQEVSTJZSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-XOGKYOQESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as ERK phosphorylation measured after 24 hrs by HTRF assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 682.66, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N(CCO)C(=O)Cc2ccccc2)cc1
InChIKey: YKTXZBJZADGNSE-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 incubated for 45 mins by microplate reader assay
Measurement: IC50 = 3705 nM (pChEMBL 5.429999828338623)
Descriptors: MW 356.38, ALogP 0.94, HBA 5, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C(C)(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: WYLCQKJYTVNVCY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.46, ALogP 3.67, HBA 7, HBD 2, PSA 111.03, QED 0.68
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIKey: KNBYFXZNSOENGW-LKFCYVNXSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT BD2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.82, ALogP 2.53, HBA 5, HBD 2, PSA 101.21, QED 0.88
Compound (SMILES): Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UTCVPVMMHVQGPZ-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 4.15, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)N(C)CCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: BGQOUQWQPRPBKN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of CD74 fused TRKA G667C mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of PLCgamma1 phosphorylation incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 670.7, ALogP 5.32, HBA 9, HBD 2, PSA 118.68, QED 0.25
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 2 hrs followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): COC(=O)Nc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: ZFXGOGALEGXWEL-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-XOGKYOQESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO-K1 cells assessed as dynamic mass redistribution (DMR) measured after 60 mins by G-protein coupling DMR assay
Measurement: EC50 = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 682.66, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIKey: KNBYFXZNSOENGW-LKFCYVNXSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CREBBP (unknown origin) assessed as dissociation constant
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.82, ALogP 2.53, HBA 5, HBD 2, PSA 101.21, QED 0.88
Compound (SMILES): Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UTCVPVMMHVQGPZ-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 4.15, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)N(C)CCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: BGQOUQWQPRPBKN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of CD74 fused TRKA G595R mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ERK phosphorylation incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 670.7, ALogP 5.32, HBA 9, HBD 2, PSA 118.68, QED 0.25
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-XOGKYOQESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO-K1 cells assessed as dynamic mass redistribution (DMR) measured after 60 mins pretreated with PTX by G-protein coupling DMR assay
Measurement: EC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 682.66, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIKey: KNBYFXZNSOENGW-LKFCYVNXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to EP300 (unknown origin) assessed as dissociation constant
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.82, ALogP 2.53, HBA 5, HBD 2, PSA 101.21, QED 0.88
Compound (SMILES): Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UTCVPVMMHVQGPZ-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 4.15, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-XOGKYOQESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO-K1 cells assessed as dynamic mass redistribution (DMR) measured after 60 mins pretreated with UBO-QIC by G-protein coupling DMR assay
Measurement: EC50 = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 682.66, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIKey: KNBYFXZNSOENGW-LKFCYVNXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 359.82, ALogP 2.53, HBA 5, HBD 2, PSA 101.21, QED 0.88
Compound (SMILES): Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UTCVPVMMHVQGPZ-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) preincubated for 30 mins
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 412.47, ALogP 4.15, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 1 hrs followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-XOGKYOQESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells co-expressing G-alphas assessed as cAMP production measured after 15 mins by BRET sensor assay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 682.66, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIKey: KNBYFXZNSOENGW-LKFCYVNXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 359.82, ALogP 2.53, HBA 5, HBD 2, PSA 101.21, QED 0.88
Compound (SMILES): Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UTCVPVMMHVQGPZ-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 4.15, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 2 hrs followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-XOGKYOQESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells co-expressing G-alphaz assessed as cAMP production measured after 15 mins by BRET sensor assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 682.66, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UTCVPVMMHVQGPZ-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) preincubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 4.15, HBA 5, HBD 2, PSA 94.62, QED 0.53