lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(NC(=O)/C=C/c3cccnc3)cc1)c1nnc(C)n1-2
InChIKey: GGBFYTVTJIZIOQ-HYGYTNKZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 636.18, ALogP 6.55, HBA 8, HBD 2, PSA 114.16, QED 0.19
Compound (SMILES): O=C1Nc2cccc(NC(=O)C3CCC(O)CC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: AJSUFOOAAWYHHH-YBEGLDIGSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 402.45, ALogP 3.55, HBA 4, HBD 4, PSA 107.11, QED 0.5
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5C6COCC56)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: MNJAKJYYSKNZAU-JRLAMPGQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 860.05, ALogP 8.4, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)(C)S
InChIKey: GOHYVPNNCUBFIB-BXXSPATCSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 526.66, ALogP 1.04, HBA 6, HBD 5, PSA 141.83, QED 0.31
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c1)c(C)n2C
InChIKey: YIEKEILDJWQXRB-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 541.58, ALogP 6.16, HBA 7, HBD 1, PSA 91.68, QED 0.27
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: MVHSLDBDBCMMLB-AEVBKVGZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 796.92, ALogP 5.31, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIKey: FZQIDLWMPZESRJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 313.75, ALogP 2.65, HBA 5, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c1-n1ccnc1
InChIKey: GTRZLUFIRILABB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.61, ALogP 3.48, HBA 10, HBD 2, PSA 114.5, QED 0.38
Compound (SMILES): COc1cccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: WWNQDFUWZOXZKE-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 458.52, ALogP 2.63, HBA 8, HBD 2, PSA 98.87, QED 0.39
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YIDXFDSHXVNPJV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 580.61, ALogP 6.94, HBA 6, HBD 2, PSA 101.05, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
InChIKey: BXMCIYKHTDLJNI-IXDOHACOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate assessed as dissociation constant incubated for 1 hrs by tracer based NanoBRET assay
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 409.91, ALogP 1.47, HBA 4, HBD 3, PSA 98.74, QED 0.69
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(OC)cc4)cs3)c(=O)oc12
InChIKey: MSDOAYTYSQZZOO-AFUMVMLFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 435.51, ALogP 5.16, HBA 8, HBD 1, PSA 85.95, QED 0.25
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccccc3)nn2)c(NS(=O)(=O)c2cccs2)c1
InChIKey: PCYZCMKSJNWGQE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 466.54, ALogP 4.27, HBA 7, HBD 2, PSA 110.28, QED 0.42
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(C(=O)NC2(C(=O)O[C@H]3CN4CCC3CC4)CCc3ccccc32)cc1
InChIKey: SZJLLCNMQGYKNV-ZKHKIMDNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 707.83, ALogP 3.28, HBA 9, HBD 6, PSA 173.09, QED 0.09
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cc(F)cc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIKey: PTOSTMNUFDJIII-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 537.6, ALogP 4.88, HBA 6, HBD 0, PSA 80.56, QED 0.31
Compound (SMILES): Cc1cc(OCCN(C)C)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: TYYHSNLZZBKWPU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 89400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 409.53, ALogP 3.84, HBA 7, HBD 1, PSA 64.32, QED 0.64
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCN(C)CC2)c(C)c1
InChIKey: XCPDUNHAEBGVOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 381.48, ALogP 3.06, HBA 7, HBD 1, PSA 64.32, QED 0.75
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2N2CCCC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: CHZVBPKSQQFKHI-QLKFWGTOSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 1408 nM (pChEMBL 5.849999904632568)
Descriptors: MW 889.09, ALogP 8.41, HBA 12, HBD 3, PSA 175.27, QED 0.08
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)C1CCCC1
InChIKey: LHWJJUQVQLEWQZ-UPRMXWNBSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium vivax SUB1 catalytic domain
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 570.6, ALogP -3.43, HBA 9, HBD 8, PSA 263.19, QED 0.09
Compound (SMILES): Oc1ccccc1-c1ccc2nc[nH]c2c1
InChIKey: ZZGADFRZHFHCDY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 210.24, ALogP 2.94, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(CN3CCCC3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: OJTSXBUNPHOTHJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 826.98, ALogP 9.1, HBA 10, HBD 3, PSA 168.79, QED 0.07
Compound (SMILES): C=CC(=O)N1[C@@H]2CC[C@H]1C[C@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc31)C2
InChIKey: DBYHZHNPCNSIBJ-NUNAXRQHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 533.64, ALogP 5.67, HBA 8, HBD 0, PSA 90.96, QED 0.27
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CO)cc1
InChIKey: NYWJROIIIXDQML-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 360.46, ALogP 4.05, HBA 5, HBD 2, PSA 76.96, QED 0.54
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4ccc5ccccc5c4)CC3)c12
InChIKey: GXDVQXKUXBTEPR-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 383.46, ALogP 4.74, HBA 3, HBD 2, PSA 73.91, QED 0.52
Compound (SMILES): C#CCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: QFPZLIIGAOORPV-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 376.42, ALogP 1.2, HBA 7, HBD 2, PSA 89.64, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccc(O)c(O)c3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: GGHSZWLIQBHZFW-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in CHO-K1 cells by beta-arrestin2 recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.35, ALogP 2.85, HBA 9, HBD 3, PSA 114.31, QED 0.36
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(NC3CCN(Cc4ccccc4)CC3)o2)cc1
InChIKey: DPLIAXFJOVTEMF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.42, ALogP 4.83, HBA 5, HBD 1, PSA 54.19, QED 0.66
Compound (SMILES): CNC(=O)c1nc(Nc2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2ccccc2n1
InChIKey: FALXZGBOUDIVJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.48, ALogP 4.69, HBA 5, HBD 4, PSA 108.04, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCc3ccccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: VDOGMKPFIDAPKN-JGLGAHODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 972.2, ALogP 1.62, HBA 10, HBD 10, PSA 291.19, QED 0.03
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccc2ccccc12
InChIKey: JIEKRMYPESOSPK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 527.55, ALogP 6.52, HBA 5, HBD 2, PSA 88.16, QED 0.27
Compound (SMILES): CC(=O)NCCC[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: MXECZOOYHKFFQH-ZJSPYRCASA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 551.64, ALogP 0.25, HBA 6, HBD 5, PSA 170.93, QED 0.24
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)nc3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JIJQJTCIRDRTKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 451.49, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4ccc5nccn5c4)cc3)cc2)n1
InChIKey: HENWOYNKEJWJFG-KDYSTLNUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 73.16 nM (pChEMBL 7.139999866485596)
Descriptors: MW 561.65, ALogP 6.2, HBA 8, HBD 2, PSA 113.75, QED 0.23
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(NC(=O)/C=C/c3cccnc3)cc1)c1nnc(C)n1-2
InChIKey: LWWOQEWLNDWJLG-ODVZWJMOSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 622.15, ALogP 6.88, HBA 8, HBD 2, PSA 114.16, QED 0.19
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)NCCc1ccccc1
InChIKey: IMTVWTOKAKWTCE-DEOSSOPVSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-FFRFamide from N-terminal Flag-fused human NPFF2 receptor expressed in CHO cell membranes incubated for 1 hr by Topcount scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.58, ALogP 3.07, HBA 3, HBD 5, PSA 120.1, QED 0.17
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(NS(=O)(=O)c2ccc(-c3ccc(C)s3)cc2)c1
InChIKey: JBZWMDFNFBLUSS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 561.71, ALogP 6.91, HBA 7, HBD 2, PSA 97.39, QED 0.21
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccn5ncnc5c4)cc3)c3c(N)ncnc32)C1
InChIKey: BCCINWGAZNJYCR-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 = 2645 nM (pChEMBL 5.579999923706055)
Descriptors: MW 481.52, ALogP 3.26, HBA 10, HBD 1, PSA 129.35, QED 0.38
Compound (SMILES): COc1cc(C2c3[nH]c4ccccc4c3CCN2C)ccc1OC(=O)c1ccccc1
InChIKey: AGHWMRPFXCFHBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 = 87650 nM (pChEMBL 4.059999942779541)
Descriptors: MW 412.49, ALogP 4.97, HBA 4, HBD 1, PSA 54.56, QED 0.38
Compound (SMILES): Cc1cc(C(O)(CO)C(F)F)ccc1-c1cnc(N)c(C(=O)N2CC[C@H](CO)C2)n1
InChIKey: SLERBLIGBIJZPR-SVZXGPMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P13Kdelta (unknown origin) in the presence of ATP by scintillation proximity assay
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 422.43, ALogP 0.93, HBA 7, HBD 4, PSA 132.8, QED 0.54
Compound (SMILES): CN(C(=O)CCc1ccco1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: WDMOCZYSSHJQAY-LHZVGHAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 478.59, ALogP 3.01, HBA 6, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): Cn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N/N=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: LTWQYFGLLMOLKL-ZZIIXHQDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.95, ALogP 5.33, HBA 5, HBD 1, PSA 58.75, QED 0.43
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: UZBPFMOOYTVMLS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 400.5, ALogP 3.31, HBA 7, HBD 1, PSA 85.99, QED 0.73
Compound (SMILES): Cc1oc2ncnc(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c2c1-c1cccc(N)c1
InChIKey: IQIVRGUWXKHLHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 547.55, ALogP 6.12, HBA 8, HBD 2, PSA 125.27, QED 0.24
Compound (SMILES): O=C(NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2)OCCOCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: MAIFOHYNLBAWDL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 637.67, ALogP 3.65, HBA 11, HBD 3, PSA 173.99, QED 0.15
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: IIOPJGZAGWLDNJ-DIPILFDCSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 618.16, ALogP 4.55, HBA 9, HBD 2, PSA 123.39, QED 0.19
Compound (SMILES): Cc1c(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)ccc(NS(=O)(=O)Cc2ccccc2)c1F
InChIKey: GYCMERFIKQCCQP-NRFANRHFSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 548.64, ALogP 4.88, HBA 8, HBD 3, PSA 118.13, QED 0.27
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C12CC3CC(CC(C3)C1)C2
InChIKey: ZXEYWCUSFNMXDN-PAIVUUIGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 636.8, ALogP 3.75, HBA 7, HBD 3, PSA 143.44, QED 0.31
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cccc(C#N)c2)n1)c1nccs1
InChIKey: RLGDSKZRWANGNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in COS-7 cells co-expressing NF-KappaB luciferase reporter assessed as suppression of luciferase reporter measured after 24 by beta-Gal activity assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.55, ALogP 3.55, HBA 10, HBD 2, PSA 115.78, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN1C(=O)Nc1cccc2cnccc12
InChIKey: QGMYZGOTNIHHEI-IBGZPJMESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of pH-induced increase in intracellular Ca2+ level
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 439.31, ALogP 4.63, HBA 3, HBD 2, PSA 74.33, QED 0.63
Compound (SMILES): COc1ccc(-c2cc3c(ccn4nc(-c5cccnc5)nc34)o2)cc1
InChIKey: CMZGNPNZVFEJNS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by kinase profiling assay
Measurement: IC50 = 38720 nM (pChEMBL 4.409999847412109)
Descriptors: MW 342.36, ALogP 4.21, HBA 6, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cccc(OCc2cccnc2)c1
InChIKey: NGMCYVZXFZRBOY-LJQANCHMSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 362.39, ALogP 3.22, HBA 4, HBD 2, PSA 88.52, QED 0.67
Compound (SMILES): CCOC(=O)c1sc(N2N=C(c3ccc(Cl)cc3Cl)CC2c2ccc(OC)cc2)nc1C
InChIKey: OKAKGUBQEBNENZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 490.41, ALogP 6.3, HBA 7, HBD 0, PSA 64.02, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc2c(c1)CCC(CN1CCN(c3ccc(C(=O)O)c(Oc4cnc5[nH]ccc5c4)c3)CC1)=C2c1ccc(Cl)cc1CC
InChIKey: FLZZELRNWJOBBR-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to wild type human BFL-1 assessed as inhibition constant by SPR assay
Measurement: Ki = 1953 nM (pChEMBL 5.710000038146973)
Descriptors: MW 688.23, ALogP 7.96, HBA 6, HBD 3, PSA 110.79, QED 0.13
Compound (SMILES): O=C(Nc1cccc(Br)c1)N1CC=C(c2ncnc3[nH]cc(Cl)c23)CC1
InChIKey: IXBDAXIRGAZGHU-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 432.71, ALogP 4.7, HBA 3, HBD 2, PSA 73.91, QED 0.62
Compound (SMILES): O=c1c2nn(C(F)F)cc2c2cc(F)c(Cl)cc2n1-c1cccnc1C(F)(F)F
InChIKey: HZOCJKUFHDSQIN-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 399.6 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.71, ALogP 4.94, HBA 5, HBD 0, PSA 52.71, QED 0.42
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccc(CN(C)C)cc3OC)c12
InChIKey: DLWXWYNGCDZWOC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 3565 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.5, ALogP 2.74, HBA 8, HBD 2, PSA 94.12, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)n2ncc3cccnc32)cc1
InChIKey: LOWZZTGJSHARID-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 292.3, ALogP 2.24, HBA 5, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)cc1
InChIKey: WZYQUZBPWWOXML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 365.44, ALogP 3.55, HBA 6, HBD 2, PSA 80.95, QED 0.74
Compound (SMILES): CC1(CCn2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)COC1
InChIKey: NTVSTFHRNUBBNU-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 peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 359.82, ALogP 2.86, HBA 7, HBD 2, PSA 99.08, QED 0.74
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cnc(N5CCN(C)CC5)nc4)cc23)cc1OC
InChIKey: JFFLTETZNIFWTL-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Activation of IL-2 in human Jurkat cells incubated for 24 hrs by ELISA
Measurement: EC50 = 72.91 nM (pChEMBL 7.139999866485596)
Descriptors: MW 430.51, ALogP 3.46, HBA 7, HBD 1, PSA 79.4, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(CC(F)(F)F)c1=O
InChIKey: NMTHWPRIPZPRFO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 530.94, ALogP 4.3, HBA 7, HBD 2, PSA 89.64, QED 0.33
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)N3CCN(c4ccc(-c5c[nH]c(=O)[nH]c5=O)nn4)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: VHVRADZDOZYJAY-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 811.34, ALogP 6.4, HBA 10, HBD 3, PSA 169.33, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccc(F)cn2)cc1)C(N)=O)C(C)(C)C
InChIKey: DAEMVXKGJRXZNJ-XBYSBRQOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 527.6, ALogP 0.91, HBA 6, HBD 4, PSA 154.72, QED 0.4
Compound (SMILES): CC(=O)NC1(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)CCC1
InChIKey: YFTLAOSLRISZGC-ZLNRFVROSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 492.58, ALogP 0.89, HBA 5, HBD 4, PSA 141.83, QED 0.43
Compound (SMILES): O=C(c1cccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)c1)N1CCOCC1
InChIKey: YWGKAMKQNIIHHH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 437.5, ALogP 3.86, HBA 6, HBD 0, PSA 71.45, QED 0.48
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(NC(=O)C4(F)CC4)cc3)nc(NC3CCOCC3)nc12
InChIKey: SICVBGDJQNMSDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 805.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 467.55, ALogP 3.89, HBA 8, HBD 3, PSA 105.47, QED 0.46
Compound (SMILES): COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)OCC3CCN(CC4CC4)CC3)c3ccccc3)c2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.O=CO.O=CO
InChIKey: UTUPQTUIGIPSEJ-JUADEKMFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 836.96, ALogP 5.3, HBA 11, HBD 6, PSA 182.68, QED 0.05
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1OCCN(CCO)CCO)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: NDHJBWCRLCNYDS-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.63, ALogP 1.51, HBA 13, HBD 4, PSA 177.67, QED 0.21
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: CUYMPKORCILYMH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 131.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 467.6, ALogP 3.4, HBA 7, HBD 2, PSA 122.79, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(N3CCC[C@@H](O)C3)nc3c(C(C)C)cnn23)cc1
InChIKey: JFKPCBJEJGPBFI-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 398.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.52, ALogP 2.78, HBA 8, HBD 3, PSA 107.68, QED 0.56
Compound (SMILES): CN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: KHLKLLMMPVSSQY-UHFFFAOYSA-N
Target: ADP-sugar pyrophosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK9
Assay: Binding affinity to N-terminal his6-tagged human recombinant NUDT5 (1 to 208 residues) expressed in Escherichia coli Rosetta (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.49, ALogP 4.13, HBA 7, HBD 1, PSA 82.09, QED 0.55
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(O)cc3)ncc21
InChIKey: WAMCBWGRYTUJAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 324.38, ALogP 3.3, HBA 6, HBD 2, PSA 72.08, QED 0.73
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCCCNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIKey: ISGQPSDURLFFIO-OHTHEKBTSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 670.28, ALogP 6.82, HBA 8, HBD 1, PSA 105.37, QED 0.15
Compound (SMILES): Cc1ccc(Cl)cc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: DYQWVFICPMBTPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 356.86, ALogP 4.56, HBA 5, HBD 1, PSA 51.85, QED 0.75
Compound (SMILES): O=C(NCCCCNC(=O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1)C(=O)O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1)C(=O)O
InChIKey: LWAKHLXLAQNQOD-NJMSRXFUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1117.15
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3C3CCCCC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: SQRNREQOWJGSKO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 778.93, ALogP 8.44, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): C[C@@H]1CCCC[C@@H]1Oc1ccccc1CN(C)CCN.Cl.Cl
InChIKey: AFXZSVPBFBTCOZ-WUTOMRCLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 276.42, ALogP 3.03, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): Cc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)cc1
InChIKey: OYCZMMCPJBECLC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 322.41, ALogP 3.9, HBA 5, HBD 1, PSA 51.85, QED 0.8
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3-c2ccc(O)cc2)c(C)c1
InChIKey: PMBCEMXDAJTEQO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.42, ALogP 3.49, HBA 7, HBD 2, PSA 81.31, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2c(Cl)cccc2Cl)n(C)c1=O
InChIKey: RRKUQCYQGUBKQC-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 497.39, ALogP 3.92, HBA 7, HBD 2, PSA 89.64, QED 0.37
Compound (SMILES): Cc1[nH]c(/C=C2/C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-HKJBKDEOSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of TLK2 (unknown origin)
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: GNSDRXUSICBNIN-BULTVDLSSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 616.19, ALogP 5.7, HBA 8, HBD 2, PSA 114.16, QED 0.17
Compound (SMILES): COc1ccc(C[C@@H](C(=O)NO)n2cc(CNS(=O)(=O)c3ccc(-c4ccccn4)s3)nn2)cc1
InChIKey: VCCACZUFRCVVFN-IBGZPJMESA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of IRAP (unknown origin) using L-AMC as substrate
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 514.59, ALogP 2.18, HBA 10, HBD 3, PSA 148.33, QED 0.22
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CC[C@H](C(C)(C)O)C3)c2)C2(C)CN(C)C2)cc1
InChIKey: RMGRMAXFZHSYIR-CUNXSJBXSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 437.63, ALogP 3.99, HBA 5, HBD 2, PSA 59.83, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C4CC4)ncnc32)C1
InChIKey: FBMBHXVAMOJBSO-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 533.64, ALogP 5.71, HBA 8, HBD 0, PSA 90.96, QED 0.26
Compound (SMILES): O=C1Nc2cccc(OC3CCN(C(=O)c4ccncc4)CC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: GSCMGEFRZRHXIE-ZHZULCJRSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 100.21, QED 0.44
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(OC)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: HLGVBJFVVZBNHG-HWWZFDGNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6205 nM (pChEMBL 5.210000038146973)
Descriptors: MW 417.51, ALogP 2.97, HBA 6, HBD 1, PSA 102.06, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccc(O)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: JVKOALQBVNHHEA-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in CHO-K1 cells by beta-arrestin2 recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.9, ALogP 2.5, HBA 8, HBD 2, PSA 94.08, QED 0.48
Compound (SMILES): C[C@H]1CC[C@@](NC(=O)c2cccc(OCc3cccnc3)c2)(C(=O)O)CC1
InChIKey: DNMUUNWWSAPZBF-WEHONNDLSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 368.43, ALogP 3.42, HBA 4, HBD 2, PSA 88.52, QED 0.82
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)CCC(CN1CCN(c3ccc(C(=O)O)c(Oc4cnc5[nH]ccc5c4)c3)CC1)=C2c1ccc(Cl)cc1CC
InChIKey: FWRSFOWXDILANK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to wild type human BFL-1 assessed as inhibition constant by SPR assay
Measurement: Ki = 21270 nM (pChEMBL 4.670000076293945)
Descriptors: MW 690.24, ALogP 8.19, HBA 6, HBD 3, PSA 110.79, QED 0.14
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4cc5cccc(OCC)c5oc4=O)cs3)c(=O)oc12
InChIKey: QWJKLATVCVNJRT-WKULSOCRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 517.56, ALogP 5.66, HBA 10, HBD 1, PSA 116.16, QED 0.16
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CN1CCN(c2ccc(-c3c[nH]c(=O)[nH]c3=O)nn2)CC1
InChIKey: DTKIIKPCAOTXQU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.65, ALogP 3.89, HBA 8, HBD 2, PSA 120.1, QED 0.31
Compound (SMILES): Cc1cc(CNC[C@H]2CCCC(=O)N2)ccc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: IHCNPLSAPCQDEB-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Binding affinity to human NSD3 PWWP1 domain (263 to 398 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 459.55, ALogP 3.15, HBA 6, HBD 3, PSA 97.28, QED 0.53
Compound (SMILES): COc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)c2ccc3cc(F)ccc3n2)c(Cl)c1
InChIKey: PMUWBFKMLGLUTF-KNUWZQJKSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 528.97, ALogP 2.6, HBA 6, HBD 3, PSA 120.86, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(S(N)(=O)=O)cc2)n(C)c1=O
InChIKey: RKVJAGXCRJBBFW-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 507.58, ALogP 1.27, HBA 9, HBD 3, PSA 149.8, QED 0.3
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c12
InChIKey: CFYUOSYOZDRMJV-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 435.84, ALogP 5.26, HBA 3, HBD 2, PSA 73.91, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)OC1CN(c3cccnc3)C1)C2
InChIKey: UFGSQHFGTPYQRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 2.43, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): COc1cc(C2CNC2)c(OC)cc1Br
InChIKey: YFCASESLVDHSAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2CR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 272.14, ALogP 2.15, HBA 3, HBD 1, PSA 30.49, QED 0.91