lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CCc1ccc(Cl)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: CXVDISMFRJAUDI-FYZYNONXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 400.91, ALogP 3.92, HBA 4, HBD 4, PSA 85.35, QED 0.48
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](O)CC2)nc1NC12CC(C1)C2
InChIKey: IRUBRQUHIORGIW-QQRXUOGYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q91Y86
Assay: Inhibition of JNK1 in mouse RAW264.7 cells assessed as inhibition of c-Jun phosphorylation incubated for 30 mins by cellular assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 317.39, ALogP 1.26, HBA 6, HBD 4, PSA 113.16, QED 0.65
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCNCCCF)cc2F)N1CC(F)(F)CO
InChIKey: ZWLZQHICTWOIKR-PUAOIOHZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 mM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.In total 120 nL of compound plus DMSO were added to each well and compounds were tested in a 12-point concentration response format over a final compound concentration range of 10, 2.917, 1.042, 0.2083, 0.1, 0.0292, 0.0104, 0.002083, 0.001, 0.0002917, 0.0001042, and 0.00001 μM respectively. TR-FRET dose response data obtained with each compound was exported into a suitable software package (such as Origin or Genedata) to perform curve fitting analysis. Competitive ER alpha binding was expressed as an IC50 value. This was determined by calculation of the concentration of compound that was required to give a 50% reduction in tracer compound binding to ER alpha-LBD.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 510.55, ALogP 4.77, HBA 4, HBD 4, PSA 63.32, QED 0.22
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(CN)cc2)cc1
InChIKey: HDFADWJZFCAEBH-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 403.53, ALogP 3.11, HBA 6, HBD 3, PSA 99.08, QED 0.56
Compound (SMILES): OC1CCCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1
InChIKey: ITDMUBYKWXLUNQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 164.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 508.04, ALogP 6.09, HBA 7, HBD 2, PSA 66.85, QED 0.34
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1cc(Sc2cccc(F)c2)ccc1[N+](=O)[O-]
InChIKey: FZMHFVYHZKWUSP-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 452.53, ALogP 3.63, HBA 6, HBD 4, PSA 116.53, QED 0.18
Compound (SMILES): c1ccc2c(-c3ccc4n[nH]nc4c3)c[nH]c2c1
InChIKey: UPJDIMIGNHUVQU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=C(NO)c1ccc(CN2CC3(CCOC3)C2)c(F)c1
InChIKey: ROJAAQIWWUBHTR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full length HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 as substrate incubated for 5 hrs by Calmer endpoint assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 280.3, ALogP 1.17, HBA 4, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): O=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
InChIKey: HXCBQRLIGJTEDT-SFHVURJKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 443.9, ALogP 4.27, HBA 7, HBD 2, PSA 101.38, QED 0.42
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCO)c4)c(=O)n3c2)c1
InChIKey: AKFISFIMHOTMNI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 492.58, ALogP 2.7, HBA 10, HBD 2, PSA 106.15, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCN2C4CCC2c2c(cccc24)-c2cnc1[nH]2)CC3
InChIKey: XTDKCXUQMVXUHE-SFMHXDGCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 557.78, ALogP 6.25, HBA 5, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1F
InChIKey: SMWGAGHDWBRMNI-GGYWPGCISA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.71, ALogP 7.22, HBA 6, HBD 2, PSA 80.32, QED 0.19
Compound (SMILES): O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)CC1
InChIKey: RGZUYPIISREBSF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 442.49, ALogP 4.16, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ASNYTHIFAFBQFH-ROBVYAHVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1665.93
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: BRIWRAFDHZTJPE-OAQYLSRUSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.48, ALogP 3.73, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): Cc1c(-c2ccc(CNCCO)cc2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: UDGSTKSRZXKDAH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 375.47, ALogP 4.18, HBA 4, HBD 2, PSA 50.72, QED 0.63
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1C[C@@H]2[C@@H](Cc3ccc4cc(F)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIKey: CKKZPYGYLPGVCZ-RDFICPIJSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.51, ALogP 3.31, HBA 7, HBD 3, PSA 110.08, QED 0.44
Compound (SMILES): COC(=O)c1c(Cl)[nH]c2ccccc12
InChIKey: YODYXZOJWGXFSQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 209.63, ALogP 2.61, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): C#CCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1
InChIKey: DYDBZMFMNBGTIP-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 467.53, ALogP 2.03, HBA 5, HBD 1, PSA 88.62, QED 0.28
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1C(=O)O[C@@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KHPJFEOKUVPUGG-IFVICWKKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 648.54, ALogP 10.09, HBA 3, HBD 0, PSA 35.53, QED 0.2
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(N[C@H]3CCNC3)c2)ncc1C(F)(F)F
InChIKey: OPHFNMPIZSFHMD-VIFPVBQESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.36, ALogP 2.32, HBA 8, HBD 4, PSA 110.58, QED 0.63
Compound (SMILES): CCCC(c1nc2ccccc2c(=O)n1Cc1ccco1)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: CNQJVALWKNMSMU-QRTHJKPMSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 394.52, ALogP 3.56, HBA 6, HBD 1, PSA 63.3, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4ccc(F)cc4)CC3)c(O)cc(O)c12
InChIKey: WEOTVKBFAIOWQK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 462.48, ALogP 4.04, HBA 7, HBD 3, PSA 97.38, QED 0.42
Compound (SMILES): Cc1nn(C)cc1C(=O)Nc1cncc(-c2cc(Cl)cc(Cl)c2)c1N1CCC(N)CC1
InChIKey: UEQNWYDMBKIAFK-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 459.38, ALogP 4.28, HBA 6, HBD 2, PSA 89.07, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(CN2CCC3(CC2)CC(=O)NC3=O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: ADYVXWDDZJIPRE-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in HBV infected in human HepDES19 cells assessed as inhibition of viral replication incubated for 3 days by strand preferential qPCR analysis
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 590.47, ALogP 3.08, HBA 9, HBD 2, PSA 112.99, QED 0.39
Compound (SMILES): O=C(NC(CO)CO)c1c(F)ccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: IMCJLAGUAVMRMS-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 475.44, ALogP 3.01, HBA 5, HBD 3, PSA 85.69, QED 0.36
Compound (SMILES): N=C1C(=O)NC(=O)c2cc(-c3ccc(OCC(=O)NCCCNC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)sc21
InChIKey: LPNAOQUJGPPEGN-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of recombinant human PTP4A3
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 562.69, ALogP 3.66, HBA 7, HBD 4, PSA 137.45, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c(=O)c(CC=C(C)C)c(-c3ccc(O)cc3O)oc12
InChIKey: ZCSJHWXFIQIJOP-VXLYETTFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B catalytic domain (unknown origin) assessed as reduction in pNP formation using pNPP as substrate by absorbance based analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 490.6, ALogP 7.03, HBA 6, HBD 4, PSA 111.13, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NO)cc1F
InChIKey: VKKFHZGJKOYXTD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase as substrate by fluorescent microplate reader assay
Measurement: IC50 = 3211 nM (pChEMBL 5.489999771118164)
Descriptors: MW 212.18, ALogP 0.9, HBA 3, HBD 3, PSA 78.43, QED 0.5
Compound (SMILES): CN1C[C@@H]2CN(c3cccc4c3C[C@H](CN(C)[C@H]3CCCc5cccnc53)NC4)C[C@@H]2C1
InChIKey: KWCZFPWXLAWWED-VUMQFKOGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha addition and monitered for 90 sec
Measurement: IC50 = 9.56 nM (pChEMBL 8.020000457763672)
Descriptors: MW 431.63, ALogP 3.1, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): NC(=O)c1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2
InChIKey: QZBVZNKZPACUDP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 to 1084 residues) expressed in baculovirus infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.45, ALogP 3.71, HBA 5, HBD 3, PSA 95.66, QED 0.47
Compound (SMILES): Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(NC(=O)c2ccccc2Cl)cn1
InChIKey: GDPDBPBRFMYPNO-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated for 10 mins followed by PHA addition and measured after 20 to 24 hrs by ELISA
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.88, ALogP 4.44, HBA 6, HBD 1, PSA 93.54, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cnc5ccccc5c4)n3c2)cc1)N1CCOCC1
InChIKey: JPWNVOHBTSBREO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 153.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 434.5, ALogP 4.69, HBA 5, HBD 0, PSA 59.73, QED 0.41
Compound (SMILES): CCN(c1ccc(O)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: ZETXGDWNBJQLMD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 246.03 nM (pChEMBL 6.610000133514404)
Descriptors: MW 634.75, ALogP 5.77, HBA 7, HBD 4, PSA 153.47, QED 0.16
Compound (SMILES): c1ccc(CNCCOc2cccc3c2ccn3Cc2ccccc2)cc1
InChIKey: CODKOIBVVWPLHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 356.47, ALogP 4.86, HBA 3, HBD 1, PSA 26.19, QED 0.46
Compound (SMILES): COc1ccc(/C(C)=N\OCCC(=O)N2CCOCC2)cc1OC1CCCC1
InChIKey: JXTYCFKAGIEBPC-JWGURIENSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of C-terminal 6His-tagged human PDE4D catalytic domain (244 to 578 residues) expressed in Escherichia coli BL21(DE3) pLysS cells assessed as reduction in 5'-AMP formation using cAMP as substrate by NADPH-coupled assay
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 390.48, ALogP 3.01, HBA 6, HBD 0, PSA 69.59, QED 0.39
Compound (SMILES): COC(=O)c1c[nH]c2cc(C)ccc12
InChIKey: NJLDFQYDDBCJGG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 189.21, ALogP 2.26, HBA 2, HBD 1, PSA 42.09, QED 0.7
Compound (SMILES): CCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: ROTGAOVKUXSTCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 364.49, ALogP 5.86, HBA 3, HBD 0, PSA 39.44, QED 0.49
Compound (SMILES): CN1CCC(=C(F)c2cccc(NC(=O)c3ccc(Cl)cc3)n2)CC1
InChIKey: SBVPLBRVWOJTCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Agonist activity at 5HT1F receptor (unknown origin) expressed in HEK293 cells measured after 60 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 29.35 nM (pChEMBL 7.53000020980835)
Descriptors: MW 359.83, ALogP 4.39, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c(C(=O)NCC5(CO)COC5)cccc43)c2)cc1F
InChIKey: CTDNFUAXIAZQHE-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 477.54, ALogP 3.25, HBA 6, HBD 2, PSA 83.92, QED 0.52
Compound (SMILES): Cc1nn(C(C)C)c(C)c1-c1nc2c(-c3ccc4c(c3)CCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1
InChIKey: MMMKXAMKRPEXJE-HSZRJFAPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 552.68, ALogP 6.17, HBA 8, HBD 2, PSA 127.41, QED 0.27
Compound (SMILES): OCc1cc2cc(/C(=N\O)Nc3cccc(F)c3)ccc2o1
InChIKey: HBQNRKVPDYRAOX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 300.29, ALogP 3.31, HBA 4, HBD 3, PSA 77.99, QED 0.3
Compound (SMILES): Nc1nc(-c2ccc(Br)cc2)cn2c1nc1ccccc12
InChIKey: DXDHWQRJAMUGPK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 339.2, ALogP 3.89, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): Cc1c(Cl)cncc1OC(=O)c1cccc2[nH]ccc12
InChIKey: IUYFODOLXCDVEV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using DabcylKTSAVLQSGFRKME-Edans amide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 hrs by FRET analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 286.72, ALogP 3.74, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): N#CC1=C(NCCO)c2ccc(SC3CCCCC3)c3cccc(c23)C1=O
InChIKey: MIIUXTZZTLLVGX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 378.5, ALogP 4.28, HBA 5, HBD 2, PSA 73.12, QED 0.81
Compound (SMILES): COCCS(=O)(=O)Nc1ccc(-c2ccc(F)cc2N2CCCCC2)nn1
InChIKey: OFCUMEDTFDHYGQ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 394.47, ALogP 2.66, HBA 6, HBD 1, PSA 84.42, QED 0.78
Compound (SMILES): CN1CCC(CC(=O)Nc2cc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)c(F)c3)ccn2)CC1
InChIKey: UXHQCLFISGGSLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 623.69, ALogP 5.61, HBA 8, HBD 2, PSA 122.63, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4cccc(O)c4)n3)c1)CC2
InChIKey: ONVUQZXBGONGOR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 539.64, ALogP 4.71, HBA 8, HBD 3, PSA 108.84, QED 0.28
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCN(c5ncc(C(=O)NO)cn5)CC4)c4ncnc(N)c34)ccc2o1
InChIKey: VPTVCYOEECUFBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 501.51, ALogP 1.62, HBA 13, HBD 4, PSA 200.02, QED 0.2
Compound (SMILES): Cc1cnc2[nH]c3c(C4CC4)cccc3c2c1
InChIKey: SEUAQBYXUCPXJO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 222.29, ALogP 3.9, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): CCC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC(C)C)cc2)C1
InChIKey: JOYZRBGNXAUKMX-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to recombinant unphosphorylated human GST-tagged BTK kinase domain (389 to 659 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 507.62, ALogP 4.9, HBA 6, HBD 2, PSA 103.87, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1
InChIKey: UWLKJWNMATVCTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 347.39, ALogP 2.28, HBA 5, HBD 1, PSA 89.54, QED 0.81
Compound (SMILES): CNS(=O)(=O)Nc1ccc(-c2cc3c(cc2Cl)[nH]c(=O)n2nc(C)nc32)c(C)c1
InChIKey: DNEOVZQFJHXASB-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 432.89, ALogP 2.38, HBA 6, HBD 3, PSA 121.25, QED 0.46
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3cccnc3cc2OC)o1
InChIKey: JQARXIBZEVLFMI-RPBOFIJWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 532.69, ALogP 5.72, HBA 7, HBD 1, PSA 97.56, QED 0.3
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: QYWJJEUPNXQBKA-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 415.85, ALogP 5.41, HBA 3, HBD 2, PSA 79.54, QED 0.6
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: MAZIDDXMWNPPAG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.18, ALogP 4.12, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(C)cc3c(=O)n(C)cnc23)cc1
InChIKey: MZWAPLJSHAJCMM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 3.22, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(O)c1ccc(-c2ncnc3ccsc23)cc1C1CCCC1
InChIKey: OKIHVJIMTWMQNF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 324.4, ALogP 4.71, HBA 4, HBD 1, PSA 63.08, QED 0.76
Compound (SMILES): O=C(NO)c1cc(F)c(Cn2nnnc2-c2cccs2)c(F)c1
InChIKey: RCMJXOWHNPWZBG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase as substrate by fluorescent microplate reader assay
Measurement: IC50 = 7093 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.31, ALogP 1.85, HBA 7, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): Cc1cnc(Nc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: MOOKYUJNQRPDEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 534.54, ALogP 5.93, HBA 7, HBD 2, PSA 101.8, QED 0.29
Compound (SMILES): CNc1nc(Oc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nc(N2CCN(C)CC2)n1
InChIKey: NFDCYQMTYISCMG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.51, ALogP 3.41, HBA 8, HBD 2, PSA 95.51, QED 0.51
Compound (SMILES): OC[C@H](Nc1cncc(-c2ccc3[nH]ncc3c2)n1)c1ccccc1
InChIKey: YEXCZIAKGRZXLL-SFHVURJKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 331.38, ALogP 3.17, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): COc1cccc(-c2cn3c(nc4cc(F)c(F)cc43)c(N)n2)c1
InChIKey: IWEHFIDUVARCKN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2A receptor on T-cells assessed as increase of IL-2 production preincubated for 1 hr followed by addition of T-cell activator CD3/CD28 and measured after 1 hr by plate reader method
Measurement: EC50 = 523.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 326.31, ALogP 3.42, HBA 5, HBD 1, PSA 65.44, QED 0.61
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)c(=O)n3c2)c1
InChIKey: HRSOTZFHFDXFAE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 462.55, ALogP 3.25, HBA 9, HBD 1, PSA 85.92, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cccnn1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIKey: CGNZSYVWNCZOBH-APWZRJJASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 25490 nM (pChEMBL 4.590000152587891)
Descriptors: MW 528.5, ALogP 4.35, HBA 6, HBD 1, PSA 84.42, QED 0.46
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(C(=O)OC)cc2)c1=O
InChIKey: OQRLUHAJWAOVBM-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 410.47, ALogP 0.8, HBA 8, HBD 1, PSA 99.56, QED 0.58
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3cccc(N4CCOCC4)c3)c2CN1Cc1cc(F)cc(F)c1
InChIKey: JLXDGCSIJRNQOU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 467.52, ALogP 4.03, HBA 5, HBD 2, PSA 73.49, QED 0.59
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: UNVCFZXHNFZPFJ-FRJUPVQCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 478.68, ALogP 6.12, HBA 3, HBD 3, PSA 44.29, QED 0.22
Compound (SMILES): N#CC1=C(C#N)c2ccc(NCc3ccccc3)c3cccc(c23)C1=O
InChIKey: LCHBEYLDFBVQTP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 335.37, ALogP 4.45, HBA 4, HBD 1, PSA 76.68, QED 0.77
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(Cl)c(Cl)cc43)C[C@@H]21
InChIKey: MKAFISCAIDTHDT-MNIJKNIISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.81, ALogP 6.4, HBA 3, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4c(Cl)cccc43)cs2)C[C@@H]1O
InChIKey: DQGFFQCTFTZJDD-YLFJVQAPSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 565.07, ALogP 2.86, HBA 10, HBD 3, PSA 153.73, QED 0.35
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.COC(=O)N/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: SCOQQYCSSMCVHJ-BAZBJWKESA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 476.23, ALogP -2.81, HBA 12, HBD 7, PSA 251.46, QED 0.16
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C)n(Cc3ccccn3)c12
InChIKey: XAXJSRYTZUTWGS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.45, ALogP 4.62, HBA 7, HBD 0, PSA 78.86, QED 0.44
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCC(=O)Nc2ccccc2)cc1
InChIKey: NCOVDAQTGGOGFW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.5, ALogP 6.02, HBA 4, HBD 1, PSA 68.54, QED 0.33
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4ccc(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIKey: FVZMRHOWIQXBFP-RLZGZKAYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 431.5, ALogP 2.51, HBA 8, HBD 3, PSA 119.31, QED 0.46
Compound (SMILES): CCOc1nc(C)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C#N
InChIKey: JJWHHSUFUDMJTP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 < 2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 474.45, ALogP 3.5, HBA 8, HBD 2, PSA 130.64, QED 0.56
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)n([C@@H](C)c2cccc(Cl)c2)n1
InChIKey: ZGTZYNWIGMRJHK-RCBQFDQVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 404.9, ALogP 2.54, HBA 5, HBD 3, PSA 96.25, QED 0.71
Compound (SMILES): O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc5c(c4)OC(F)(F)O5)ccc3C2=O)C(=O)N1
InChIKey: ILXOWOYLHIFRCQ-ITUIMRKVSA-N
Target: Protein Wiz (SINGLE PROTEIN), Homo sapiens
UniProt: O95785
Assay: Induction of HiBit-tagged WIZ protein degradation expressed in HEK293T cells assessed as reduction in WIZ protein level incubated for 18 hrs by luminescence based assay
Measurement: AC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 527.52, ALogP 3.2, HBA 7, HBD 1, PSA 97.41, QED 0.58
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: LTHGSGNCNMDKSD-MOVYNIQHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 602.54, ALogP 5.16, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): O=c1cc(/C=C/c2ccc(OCCCN3CCOCC3)cc2)occ1O
InChIKey: DEKIOWPFOBJUCA-QPJJXVBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor by TR-FRET assay
Measurement: IC50 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 357.41, ALogP 2.62, HBA 6, HBD 1, PSA 72.14, QED 0.77
Compound (SMILES): O=C(O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccccc2)n1
InChIKey: KAAUESYUFSCCBA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.26, ALogP 5.25, HBA 3, HBD 1, PSA 55.12, QED 0.64
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOCCOCC(=O)N[C@@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: ANWDORHPLCZJMK-YMPSBWASSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1121.82
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3ccccc3)nn2-c2ccc(F)cc2)cc1
InChIKey: JXKVWFDONSTMGQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 273.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 403.42, ALogP 3.8, HBA 6, HBD 3, PSA 92.07, QED 0.34
Compound (SMILES): O=C(N[C@H]1CCOC1)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: QHGZBPDDKSMQLB-FQEVSTJZSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 467.49, ALogP 4.9, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CNCCNC(=O)CN
InChIKey: CYSVRAVHSLVNOH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 481.98, ALogP 3.62, HBA 6, HBD 3, PSA 94.84, QED 0.4
Compound (SMILES): CCCNc1cc(-c2cc(OC)c3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1
InChIKey: UIWAHRSWSQHNLS-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 445.59, ALogP 3.28, HBA 8, HBD 1, PSA 89.35, QED 0.48
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: YAJRPJIUYSGGEL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 471.57, ALogP 3.12, HBA 9, HBD 2, PSA 101.1, QED 0.42
Compound (SMILES): CNC(=O)CCc1c(C)nn(-c2nc3ccccc3[nH]2)c1O
InChIKey: JFNMWTYPZXFENM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 299.33, ALogP 1.44, HBA 5, HBD 3, PSA 95.83, QED 0.68
Compound (SMILES): CC(C)C(c1cnc(N)s1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: YDPBTWGLEFXNCN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.49, ALogP 5.16, HBA 4, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2ccccc2)CCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: UXRVDUNGIGAHRC-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.36, ALogP 1.73, HBA 4, HBD 3, PSA 103.86, QED 0.52
Compound (SMILES): N=C(N)Nc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCN)C(N)=O)cc1
InChIKey: JYEDURZHCKWWMS-IMKBVMFZSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 715.86, ALogP 2.85, HBA 6, HBD 9, PSA 234.1, QED 0.05
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2ccc3c(c2)OCCCO3)ccn1
InChIKey: XZEAZJLRARJHBS-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 401.47, ALogP 3.63, HBA 5, HBD 1, PSA 77.68, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc3occ(CN4CCNCC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: NDNUEQUTEGSZQQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 407.52, ALogP 5.35, HBA 4, HBD 1, PSA 52.2, QED 0.5
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: JLQZTOZYOWIIII-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.42, ALogP 3.37, HBA 6, HBD 2, PSA 92.79, QED 0.54
Compound (SMILES): Cc1nc(Sc2ncccc2C(=O)O)n[nH]1
InChIKey: ZCNFAAGMHFEFCF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human PHD2 (181 to 426 residues) using DLDLEMLAPYIPMDDDFQL peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Q-TOF mass spectrometric analysis
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 236.26, ALogP 1.36, HBA 5, HBD 2, PSA 91.76, QED 0.84
Compound (SMILES): C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: UCRLRCYXXQTIRC-ZOOAPQFYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.02, ALogP 6.6, HBA 5, HBD 3, PSA 91.93, QED 0.25
Compound (SMILES): Cn1cc(-c2n[nH]c3cc(N)ccc23)cn1
InChIKey: OOVAXGTZPIPYHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 213.24, ALogP 1.55, HBA 4, HBD 2, PSA 72.52, QED 0.6