lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(-c3ccccc3)ccc2C1O
InChIKey: NUTNFGZHQLFKOZ-FOWTUZBSSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Binding affinity to recombinant human CaMK2alpha 6x hub domain (345 to 475 residues) expressed in Escherichia coli BL21 DE3 assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 294.35, ALogP 3.73, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NC2CCCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOAYYEBHXUOGLH-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: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 372.5, ALogP 3.47, HBA 4, HBD 4, PSA 118.42, QED 0.49
Compound (SMILES): COc1c(OCCCCCC(=O)NO)ccc2c1N=C(NC(=O)c1ccccc1)N1CCN=C21
InChIKey: MMPZSLSWQVQLJD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full-length recombinant human HDAC6 using Boc-Lys(e-acetyl)-AMC as substrate incubated for 3 hrs
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 465.51, ALogP 2.63, HBA 8, HBD 3, PSA 124.85, QED 0.3
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NUUDCFZWGUJXPV-LSCFUAHRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Agonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence based multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.31, ALogP 0.4, HBA 14, HBD 7, PSA 265.14, QED 0.15
Compound (SMILES): Fc1ccc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)cc1F
InChIKey: NMWYMABDXNLKFE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from D3 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 4079 nM (pChEMBL 5.389999866485596)
Descriptors: MW 357.4, ALogP 4.02, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(Br)ccc2C1O
InChIKey: GCPGLVNWROVRRR-VQHVLOKHSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Binding affinity to recombinant human CaMK2alpha 6x hub domain (345 to 475 residues) expressed in Escherichia coli BL21 DE3 assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 297.15, ALogP 2.83, HBA 2, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): Cn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIKey: HUSMWXZHQVTDRU-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.31, ALogP 4.23, HBA 4, HBD 1, PSA 60.05, QED 0.58
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CNC[C@H]1F)c(=O)n2C
InChIKey: VHGGSMHLKWIQAF-CZUORRHYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT-474 cells assessed as reduction in AKT autophosphorylation at T308 residue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.43, ALogP 2.21, HBA 8, HBD 2, PSA 89.66, QED 0.55
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCNCC3)cc12
InChIKey: VBWQPLLCGUWXEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.51, ALogP 3.94, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCCCSC[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: HJERQRDKWIWHPW-RJVDFBNNSA-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 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 2097.48
Compound (SMILES): O=c1[nH]c2cncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HFWMSMHRYHEPNX-JXOAFFINSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Agonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence based multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.17, ALogP -1.92, HBA 13, HBD 7, PSA 273.08, QED 0.19
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: HINOQCZIDBNXEI-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1
InChIKey: PMLCQIVFRJHHRF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver Microsome using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 484.39, ALogP 7.14, HBA 3, HBD 2, PSA 53.6, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BFRLXNXMJLTBAD-MDIPFLTBSA-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 512.57, ALogP 1.14, HBA 11, HBD 4, PSA 152.88, QED 0.33
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MNMRRFAISKIFMJ-SLHDEKGNSA-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 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 468.51, ALogP 0.99, HBA 10, HBD 4, PSA 143.65, QED 0.4
Compound (SMILES): CCCNNC(=O)c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)nc1
InChIKey: MAEKVVCEBJELGT-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.5, ALogP 1.92, HBA 6, HBD 3, PSA 89.18, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: VBODBJMAVPEPIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.51, ALogP 4.22, HBA 5, HBD 3, PSA 92.35, QED 0.54
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCc3cccc(Br)c3)ccc12
InChIKey: KHSGGNATXZXDTA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human N-terminal 6His-tagged TNKS2 (1030 to 1317 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.17, ALogP 2.56, HBA 3, HBD 2, PSA 74.95, QED 0.76
Compound (SMILES): Cc1ccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc1.O=C(O)C(=O)O
InChIKey: PEKRIZLXBVWBIL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at D4R (unknown origin) expressed in human HEK293T cells assessed as beta arrestin-2 recruitment measured after 2.5 mins by BRET assay
Measurement: EC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 363.51, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: FVDPKGPPYGTKTO-DLXWRWKMSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1067.16
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: GPWADXHYJAZPAX-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in mouse AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.85
Compound (SMILES): O=C1[C@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: OVBRVYHGBQUXHR-IEBWSBKVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 μL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, 1 μL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 μL of a 50 mM EDTA solution. Aliquots (5 μL) of the kinase reaction are transferred to a low volume white 384 well plate (Corning 3674), and 5 μL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 442.93, ALogP 3.82, HBA 5, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C\c1ccc2c(c1)OCO2
InChIKey: YASSUQGNEXYLNC-DHDCSXOGSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 3.5, HBA 5, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)c(C)c1
InChIKey: OAKDCYWBXLUPQD-NVNXTCNLSA-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 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: AUWUXQSTBMRGEC-PTGPVQHPSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Binding affinity to full length recombinant PRMT4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 622.64, ALogP 0.39, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CC(C)C)C(=O)O)n2)cc1
InChIKey: DBJHDAUCEOBOBM-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as a substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.4, ALogP 2.48, HBA 7, HBD 4, PSA 129.13, QED 0.57
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NC2CCCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOAYYEBHXUOGLH-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 372.5, ALogP 3.47, HBA 4, HBD 4, PSA 118.42, QED 0.49
Compound (SMILES): COc1c(OCCCCCC(=O)NO)ccc2c1N=C(NC(=O)c1ccccc1)N1CCN=C21
InChIKey: MMPZSLSWQVQLJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured for 1 hr by HTRF assay
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 465.51, ALogP 2.63, HBA 8, HBD 3, PSA 124.85, QED 0.3
Compound (SMILES): Fc1ccc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)cc1F
InChIKey: NMWYMABDXNLKFE-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from D5 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.4, ALogP 4.02, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): Cn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIKey: HUSMWXZHQVTDRU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.31, ALogP 4.23, HBA 4, HBD 1, PSA 60.05, QED 0.58
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CNC[C@H]1F)c(=O)n2C
InChIKey: VHGGSMHLKWIQAF-CZUORRHYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MDA-MB-468 cells assessed as reduction in AKT autophosphorylation at T308 residue
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.43, ALogP 2.21, HBA 8, HBD 2, PSA 89.66, QED 0.55
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCNCC3)cc12
InChIKey: VBWQPLLCGUWXEE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full length human GSK3beta in the presence of ATP at Km concentration
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.51, ALogP 3.94, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: HINOQCZIDBNXEI-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP34A (unknown origin) using BFC as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1
InChIKey: PMLCQIVFRJHHRF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04799
Assay: Inhibition of CYP1A2 in rat liver Microsome using phenacetin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 484.39, ALogP 7.14, HBA 3, HBD 2, PSA 53.6, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MNMRRFAISKIFMJ-SLHDEKGNSA-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 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 468.51, ALogP 0.99, HBA 10, HBD 4, PSA 143.65, QED 0.4
Compound (SMILES): CCCNNC(=O)c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)nc1
InChIKey: MAEKVVCEBJELGT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Competitive inhibition of human HDAC8 using Abz-SRGGK(STFA)FFRR-NH2 (S) as substrate by Lineweaver-burk plot analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 393.5, ALogP 1.92, HBA 6, HBD 3, PSA 89.18, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: VBODBJMAVPEPIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of PI4Kalpha (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 430.51, ALogP 4.22, HBA 5, HBD 3, PSA 92.35, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: FVDPKGPPYGTKTO-DLXWRWKMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 3725 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1067.16
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: GPWADXHYJAZPAX-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in human HEK293T cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment using furimazine as substrate by Nano-Glo live cell reagent assay
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.85
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)c(C)c1
InChIKey: OAKDCYWBXLUPQD-NVNXTCNLSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: AUWUXQSTBMRGEC-PTGPVQHPSA-N
Target: Protein arginine N-methyltransferase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P2P2
Assay: Inhibition of human recombinant PRMT9 using biotinylated SF3B2(500 to 519 residues) as substrate and SAM as cosubstrate pre-incubated with compound for 30 mins followed by substrate addition measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 622.64, ALogP 0.39, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NC2CCCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOAYYEBHXUOGLH-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 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 372.5, ALogP 3.47, HBA 4, HBD 4, PSA 118.42, QED 0.49
Compound (SMILES): COc1c(OCCCCCC(=O)NO)ccc2c1N=C(NC(=O)c1ccccc1)N1CCN=C21
InChIKey: MMPZSLSWQVQLJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 465.51, ALogP 2.63, HBA 8, HBD 3, PSA 124.85, QED 0.3
Compound (SMILES): Fc1ccc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)cc1F
InChIKey: NMWYMABDXNLKFE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.4, ALogP 4.02, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): Cn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIKey: HUSMWXZHQVTDRU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.31, ALogP 4.23, HBA 4, HBD 1, PSA 60.05, QED 0.58
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CNC[C@H]1F)c(=O)n2C
InChIKey: VHGGSMHLKWIQAF-CZUORRHYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW 264 cells assessed as reduction in AKT autophosphorylation at Thr308 residue
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 393.43, ALogP 2.21, HBA 8, HBD 2, PSA 89.66, QED 0.55
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCNCC3)cc12
InChIKey: VBWQPLLCGUWXEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 404.51, ALogP 3.94, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: HINOQCZIDBNXEI-FQEVSTJZSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1
InChIKey: PMLCQIVFRJHHRF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Mus musculus
UniProt: P00186
Assay: Inhibition of CYP1A2 in mouse liver Microsome using phenacetin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 484.39, ALogP 7.14, HBA 3, HBD 2, PSA 53.6, QED 0.27
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: VBODBJMAVPEPIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 430.51, ALogP 4.22, HBA 5, HBD 3, PSA 92.35, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: FVDPKGPPYGTKTO-DLXWRWKMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 > 8508 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1067.16
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: GPWADXHYJAZPAX-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in human HEK293T cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment using furimazine as substrate by Nano-Glo live cell reagent assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.85
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NC2CCCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOAYYEBHXUOGLH-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 372.5, ALogP 3.47, HBA 4, HBD 4, PSA 118.42, QED 0.49
Compound (SMILES): COc1c(OCCCCCC(=O)NO)ccc2c1N=C(NC(=O)c1ccccc1)N1CCN=C21
InChIKey: MMPZSLSWQVQLJD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Fluoro-Substrate Peptide as substrate by fluorescence assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 465.51, ALogP 2.63, HBA 8, HBD 3, PSA 124.85, QED 0.3
Compound (SMILES): Cn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIKey: HUSMWXZHQVTDRU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.31, ALogP 4.23, HBA 4, HBD 1, PSA 60.05, QED 0.58
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCNCC3)cc12
InChIKey: VBWQPLLCGUWXEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.51, ALogP 3.94, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: HINOQCZIDBNXEI-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1
InChIKey: PMLCQIVFRJHHRF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably transfected in HEK293 cells incubated for 2 hrs by TAMRA fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.39, ALogP 7.14, HBA 3, HBD 2, PSA 53.6, QED 0.27
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: VBODBJMAVPEPIF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 430.51, ALogP 4.22, HBA 5, HBD 3, PSA 92.35, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: FVDPKGPPYGTKTO-DLXWRWKMSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 2216 nM (pChEMBL 5.650000095367432)
Descriptors: MW 1067.16
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: GPWADXHYJAZPAX-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in human HEK293T cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment using furimazine as substrate by Nano-Glo live cell reagent assay
Measurement: EC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.85
Compound (SMILES): Cn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIKey: HUSMWXZHQVTDRU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.31, ALogP 4.23, HBA 4, HBD 1, PSA 60.05, QED 0.58
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCNCC3)cc12
InChIKey: VBWQPLLCGUWXEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using 5FAM-YSPTSPSYSPTSPSYSPTSPSKKKK-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.51, ALogP 3.94, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: HINOQCZIDBNXEI-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B receptor (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 7.98 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1
InChIKey: PMLCQIVFRJHHRF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 484.39, ALogP 7.14, HBA 3, HBD 2, PSA 53.6, QED 0.27
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: VBODBJMAVPEPIF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 in human BT-474 cells assessed as reduction in AKT phosphorylation at T308 residue incubated for 2 hrs
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 430.51, ALogP 4.22, HBA 5, HBD 3, PSA 92.35, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: FVDPKGPPYGTKTO-DLXWRWKMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Qpatch-clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1067.16
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: GPWADXHYJAZPAX-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in human HEK293T cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment using furimazine as substrate by Nano-Glo live cell reagent assay
Measurement: EC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.85
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCNCC3)cc12
InChIKey: VBWQPLLCGUWXEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 404.51, ALogP 3.94, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: HINOQCZIDBNXEI-FQEVSTJZSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Inhibition of BIKE (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1246 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1
InChIKey: PMLCQIVFRJHHRF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.39, ALogP 7.14, HBA 3, HBD 2, PSA 53.6, QED 0.27
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: HINOQCZIDBNXEI-FQEVSTJZSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of DAPK1 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to D4 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1
InChIKey: PMLCQIVFRJHHRF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 484.39, ALogP 7.14, HBA 3, HBD 2, PSA 53.6, QED 0.27
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: HINOQCZIDBNXEI-FQEVSTJZSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of GAK (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: HINOQCZIDBNXEI-FQEVSTJZSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 4.53 nM (pChEMBL 8.34000015258789)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: HINOQCZIDBNXEI-FQEVSTJZSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: HINOQCZIDBNXEI-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5HT1E receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: HINOQCZIDBNXEI-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): NCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C3CCC3)c2n1
InChIKey: NISFDVKKOILICU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.57, ALogP 4.35, HBA 7, HBD 3, PSA 105.4, QED 0.28
Compound (SMILES): C[C@@H]1CCC[C@H]1N1C(=O)C2(CC2)c2cnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc21
InChIKey: XUCPNXUEDQNSTP-RDTXWAMCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 457.56, ALogP 2.06, HBA 7, HBD 3, PSA 124.52, QED 0.58
Compound (SMILES): Cc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(-c3cccc(Cl)c3)ccc2n1
InChIKey: VFWIGYUHDYOHRC-AVBTWRTFSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.89, ALogP 5.86, HBA 3, HBD 1, PSA 37.81, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CCC2)CC1
InChIKey: KTUJDQACXUEGHL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 419.55, ALogP 2.02, HBA 6, HBD 1, PSA 95.5, QED 0.8
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)NCc3ccc(-c4cn[nH]c4)cc3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: CLDRAIGODDWVAH-GJFSDDNBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 530.67, ALogP 3.2, HBA 6, HBD 3, PSA 102.59, QED 0.41