lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](Nc1ncnc(N)c1Cl)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: MNHYUBALLWYCPX-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 571.04, ALogP 4.71, HBA 10, HBD 5, PSA 160.08, QED 0.12
Compound (SMILES): CC(=O)N1CCOC(CNC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: IMQDTQGFCHAOHO-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 535.61, ALogP 3.9, HBA 8, HBD 2, PSA 114.27, QED 0.34
Compound (SMILES): COc1cc(CC(=O)c2ccc3c(c2OC)CCC(C)(C)O3)cc(OC)c1OC
InChIKey: OFPUSJCPAPFEGY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to recombinant human full-length C-terminal His-tagged HSP90alpha N-terminal domain (1 to 732 residues) expressed in Escherichia coli after 1 hr by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 400.47, ALogP 4.25, HBA 6, HBD 0, PSA 63.22, QED 0.65
Compound (SMILES): Cc1cncc(-c2ccc(C(C(=O)Nc3cccc(CCC(=O)O)c3C)C3CCCC3)cc2)c1
InChIKey: YZJMHVHSNRSMQJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 456.59, ALogP 6.3, HBA 3, HBD 2, PSA 79.29, QED 0.42
Compound (SMILES): Nc1nc2[nH]c(CCSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: HPAURQDCTYKMTE-AWEZNQCLSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue fluorescence analysis
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 459.48, ALogP 1.22, HBA 7, HBD 6, PSA 191.26, QED 0.24
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C4(O)COC4)c3)c2cc1C1=CCN(C(C)=O)CC1
InChIKey: MHZUFQZSQPZFIM-QGZVFWFLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 488.59, ALogP 3.97, HBA 7, HBD 2, PSA 96.81, QED 0.54
Compound (SMILES): CCCc1cnnn1CC(=O)Nc1ccc(Br)c(S(=O)(=O)N2CC[C@H](C)C2)c1
InChIKey: UIBKOGYENNGVNL-ZDUSSCGKSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 470.39, ALogP 2.66, HBA 6, HBD 1, PSA 97.19, QED 0.67
Compound (SMILES): COc1cc(N(CC2CC2)c2cc(Cl)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: HGXMPEVFQLWLOX-GJZGRUSLSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 418.85, ALogP 4.33, HBA 5, HBD 1, PSA 79.73, QED 0.64
Compound (SMILES): CN(CC1CCCCC1)[C@H]1CC[C@@]2(CC1)OCCc1ccccc12
InChIKey: FCXSSMKUWDTUIH-AQYVVDRMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 327.51, ALogP 4.91, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): [N-]=[N+]=NC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: BYWXTMONYJZRFH-LRGKAINGSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-incubated for 15 mins before 4MU-NANA substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 318.24, ALogP -2.18, HBA 7, HBD 6, PSA 205.31, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: FQXQXOYNTXHBKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human full length recombinant LCK by radiometric scintillation counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.37, ALogP 5.33, HBA 5, HBD 2, PSA 85.83, QED 0.39
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4ccc(Cl)c(C(F)(F)F)c4)c3=O)cc2F)c1Cl
InChIKey: GCHHHXVLMKGAJK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 603.36, ALogP 7.48, HBA 6, HBD 2, PSA 99.24, QED 0.2
Compound (SMILES): Cc1cc(C)c2c(C)c(C(=O)NCc3ccc4c(c3)OCCO4)sc2n1
InChIKey: MNPAUPZTLSHYKE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 368.46, ALogP 3.92, HBA 5, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): Cl.Nc1nc(N)c(-c2ccccc2)c(CCCCCOc2ccccc2)n1
InChIKey: VFODYGRBQKXBCR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysis
Measurement: Ki = 32.89 nM (pChEMBL 7.480000019073486)
Descriptors: MW 348.45, ALogP 4.1, HBA 5, HBD 2, PSA 87.05, QED 0.6
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OCCc3ccccc3)cc12
InChIKey: GBCQDSHVHZGDFH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 1 hr by gamma counting method
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 322.41, ALogP 3.47, HBA 2, HBD 2, PSA 54.12, QED 0.7
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CCOC1
InChIKey: WGRRZRVPCRHWRA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 478.98, ALogP 5.49, HBA 4, HBD 2, PSA 88.52, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)[C@H](C)O
InChIKey: YOXUMFZEDHHYLT-FRLVEGNGSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4431.85
Compound (SMILES): CC(=O)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIKey: JTKRAFAIGNTUQA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 338.29, ALogP 2.45, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): COc1cc(/C=c2\sc3n(c2=O)CCN=3)c(Br)cc1O
InChIKey: XVAUTGASJHZLFI-WZUFQYTHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 355.21, ALogP 0.85, HBA 6, HBD 1, PSA 63.82, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: BRZMGCBYNWBKCQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 472.4, ALogP 6.36, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): CC(C)(C)Nc1cc(-c2ccnc(N)c2)nc2cnccc12
InChIKey: MSOWGEIBKHPZIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 293.37, ALogP 3.48, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): C=Cc1cnn(C)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1.Cl
InChIKey: FTYNNUFDEUOXLP-CJRXIRLBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 410.52, ALogP 3.81, HBA 5, HBD 2, PSA 58.95, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: QNOOJEJAIFNEBQ-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 448.56, ALogP 3.72, HBA 8, HBD 2, PSA 104.62, QED 0.47
Compound (SMILES): O=C(NCc1ccnc(N2CCOCC2)c1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: YONKYGGAIAVJKV-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 7286 nM (pChEMBL 5.139999866485596)
Descriptors: MW 477.59, ALogP 2.51, HBA 8, HBD 3, PSA 108.06, QED 0.32
Compound (SMILES): O=C(Oc1ccc(Cn2ccnc2)c2cccnc12)c1ccccc1
InChIKey: RSKFSLIKLUNPRJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 329.36, ALogP 3.7, HBA 5, HBD 0, PSA 57.01, QED 0.42
Compound (SMILES): c1ccc(CN(Cc2ccccn2)c2cc(-c3ccsc3)ncn2)nc1
InChIKey: OTHWUACDENGMBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 359.46, ALogP 4.2, HBA 6, HBD 0, PSA 54.8, QED 0.52
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2cccc(N3CCCCC3)c2)c(OC)cc1O
InChIKey: USXMDYCGJFYOAE-VAWYXSNFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 377.48, ALogP 5.02, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)cc5)CC4)cc3)ccc12
InChIKey: KUKLFDNMJFSFJI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 443.48, ALogP 3.55, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cc1)C1CCc2c(O)cccc2C1
InChIKey: AIXGSHLFBFGRFX-SKQKWFJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2R
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1226.79
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(C)cc2)c1
InChIKey: QLILIESGRGWCSL-ZHACJKMWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.46, ALogP 4.53, HBA 2, HBD 2, PSA 66.4, QED 0.56
Compound (SMILES): O=C(Cn1c(=O)c(/C=C/c2ccc(F)cc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
InChIKey: GGWXNFKWJQFZNR-JXMROGBWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 29210 nM (pChEMBL 4.53000020980835)
Descriptors: MW 455.39, ALogP 2.67, HBA 6, HBD 1, PSA 98.13, QED 0.6
Compound (SMILES): Cc1cc(F)ccc1CN1CCN(c2cn[nH]c(=O)c2Br)CC1
InChIKey: FNTSFYCCYLXLJQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 381.25, ALogP 2.3, HBA 4, HBD 1, PSA 52.23, QED 0.89
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(Cl)ccc1-2
InChIKey: MECFFGDOQWOPHD-ZJNRKIDTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-HG production incubated with compound for 48 hrs by D2HG assay kit based fluorescence assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 456.91, ALogP 4.27, HBA 7, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1F
InChIKey: RBXZTUMBBNLRIR-UKTHLTGXSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 382.43, ALogP 4.97, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): C[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3n[nH]cc3CC[C@@H]12
InChIKey: WWRYSJLVOMDRAJ-XGINMYPSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins using isocitrate as substrate in presence of NADP by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.37, ALogP 2.93, HBA 3, HBD 1, PSA 69.54, QED 0.88
Compound (SMILES): CN1CCN(c2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2ccc(C(=O)O)cc2)CC4)CC1
InChIKey: BCOCNMHXRDDJRD-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 447.49, ALogP 2.44, HBA 6, HBD 1, PSA 94.3, QED 0.62
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cccnc1
InChIKey: PAIPLWPUQXJMMT-YULVEUEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 453.46, ALogP 6.04, HBA 4, HBD 1, PSA 64.11, QED 0.51
Compound (SMILES): NCc1cccc(-c2cccc(COc3ccccc3CC(=O)O)c2)c1
InChIKey: CFIDHIDGDXATPD-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.41, ALogP 4.02, HBA 3, HBD 2, PSA 72.55, QED 0.68
Compound (SMILES): O=C(Nc1cccnc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: WJIPQBPPPBYQKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 413.49, ALogP 4.38, HBA 5, HBD 3, PSA 98.83, QED 0.46
Compound (SMILES): CCOC(=O)CCCCCCCCOc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4
InChIKey: ZWUNDOPQNBOEDJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.73, ALogP 8.03, HBA 8, HBD 1, PSA 104.43, QED 0.09
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(Nc2nc3cc(OC)ccc3cc2-c2ccc(OC)cc2)cc1
InChIKey: VKRDAGMOKAUYEH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system measured after 1 hr by HTRF assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 484.6, ALogP 5.94, HBA 6, HBD 2, PSA 75.72, QED 0.29
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: WRZNTZAVIFSIPG-XKLVTHTNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 423.9, ALogP 1.47, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)CC1.O=C(O)C(F)(F)F
InChIKey: HOUOGZKOGYRFRZ-KQGICBIGSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 493.4, ALogP 2.81, HBA 5, HBD 3, PSA 110.43, QED 0.51
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: GWDDUMGKBNYBCV-ZVCHIEIFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 678.4, ALogP -0.39, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): COc1ccc2c(c1)c(-c1nc(N)sc1C)cn2S(=O)(=O)c1ccccc1
InChIKey: RIQWARZLRPISBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki = 2455 nM (pChEMBL 5.610000133514404)
Descriptors: MW 399.5, ALogP 3.9, HBA 7, HBD 1, PSA 87.21, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O1
InChIKey: UDAIWFMGVMJLEG-XLPZGREQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.23, ALogP -0.61, HBA 10, HBD 5, PSA 203.14, QED 0.38
Compound (SMILES): O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cnn(CC6CC6)c5)cc4[nH]3)c2)CC1
InChIKey: SSMPZXRXMBEUFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.58, ALogP 4.57, HBA 7, HBD 2, PSA 94.97, QED 0.34
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc([C@H]2[C@@H]3CN(Cc4nc5ccccc5[nH]4)C[C@@H]32)n1
InChIKey: VZFDOHOHDYYPAT-IEKNJPMASA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 448.53, ALogP 3.33, HBA 6, HBD 2, PSA 86.8, QED 0.47
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)NC)c1OC
InChIKey: SBPWEKRYHXEQJA-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 438.46, ALogP 3.14, HBA 7, HBD 4, PSA 117.27, QED 0.45
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(Oc2ccc(Cl)cc2)ccc(Cl)c1S(=O)(=O)O
InChIKey: JQBRELXGSQMLMS-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 incubated for 10 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS addition and measured after 30 mins by fluorescence method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 589.3, ALogP 7.71, HBA 4, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): CC/C=C\C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: PBQWGRHBYNAPNJ-JYRVWZFOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 527.67, ALogP 5.29, HBA 8, HBD 2, PSA 87.55, QED 0.26
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: OSRVFCQUJFRRKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 458.56, ALogP 5.09, HBA 5, HBD 0, PSA 69.93, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl
InChIKey: XGDKZTMGSABEJP-LOSJGSFVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]cGAMP from full length human HAQ STING expressed in Trichopulsia ni membranes preincubated for 30 mins followed by [3H]cGAMP addition and measured after 60 mins by scintillation counting method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 491.97, ALogP 5.98, HBA 4, HBD 1, PSA 76.07, QED 0.49
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)cc12
InChIKey: RICSDZOOAPWKKO-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 diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 503.92, ALogP 2.67, HBA 9, HBD 0, PSA 131.79, QED 0.23
Compound (SMILES): CC[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UPJSPVUFOOUJHO-SNUITSNISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): COC(=O)c1ccc2nc(-c3c[nH]c(C)n3)c(NC3CCCCC3)n2c1
InChIKey: ALJSMYHJEFJBDA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 18940 nM (pChEMBL 4.71999979019165)
Descriptors: MW 353.43, ALogP 3.56, HBA 6, HBD 2, PSA 84.31, QED 0.7
Compound (SMILES): COc1ccc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2c1
InChIKey: WMAFRQLCKRLYHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.41, ALogP 4.56, HBA 5, HBD 0, PSA 64.55, QED 0.61
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NC[C@H]3CCCNC3)n2)cn1
InChIKey: BYMPQGHXDOZTHZ-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.48, ALogP 3.17, HBA 6, HBD 2, PSA 65.97, QED 0.73
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)N2CCN(C)CC2)sc2c1CCC2
InChIKey: YJUXXUULBYTNSK-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells assessed as activation of SEAP incubated for 24 hrs by quanti-blue SEAP assay
Measurement: EC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 351.47, ALogP 2.58, HBA 5, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CC(c1cc(OC(=O)N(C)C)c2ncccc2c1)N(C)C
InChIKey: KRJZJRKYDVCFND-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of rat brain cortex AChE using acetylthiocholine iodide as substrate incubated for 15 mins by spectrophotometry
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 287.36, ALogP 2.92, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc13)CCCC2
InChIKey: ZHORVTCTYNRDGE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 416.49, ALogP 2.69, HBA 8, HBD 0, PSA 79.44, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: ZYPPLRHXOGKCFH-OIUKTIAFSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4738.34
Compound (SMILES): C[C@@H]1OCC2(CCN(c3ccc(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N
InChIKey: IFUISNGDFOBZHW-SUMWQHHRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincubated for 30 to 60 mins followed by substrate addition and measured after 30 mins bpV-based fluorescence assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 454.52, ALogP 3.28, HBA 7, HBD 1, PSA 73.38, QED 0.77
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)NCCN(C)C)CCCC(C)(C)[C@@H]1CC2
InChIKey: ZJXTVPUIIHKZBM-MHECFPHRSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.58, ALogP 3.91, HBA 4, HBD 3, PSA 72.8, QED 0.65
Compound (SMILES): O=C(NCc1ncccc1F)c1cnn(CC2CN(Cc3nc4ccccc4[nH]3)C2)c1
InChIKey: RDNYVOVQCMKESX-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 35480 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.46, ALogP 2.36, HBA 6, HBD 2, PSA 91.73, QED 0.48
Compound (SMILES): COCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2ccc(=O)c(O)c2C1=O
InChIKey: AOTILRBHZXCWKT-LJQANCHMSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 404.47, ALogP 3.03, HBA 5, HBD 1, PSA 71.77, QED 0.69
Compound (SMILES): CC(F)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: MQAWYYGWCJGFEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 315.28, ALogP 3.95, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): CC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1CCOCC1
InChIKey: JOGPRNUVXBOPNQ-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 412.5, ALogP 1.6, HBA 9, HBD 1, PSA 102.99, QED 0.66
Compound (SMILES): O=C(CCCCCCn1cc(-c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)nn1)NO
InChIKey: ODMBSJLKYGMCQA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human FLAG/His-tagged HDAC1 expressed in baculovirus expression system using Boc-l-Lys(Ac)-AMC as substrate preincubated up to 3 hrs and measured after 35 mins by fluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 556.64, ALogP 5.92, HBA 9, HBD 4, PSA 137.57, QED 0.07
Compound (SMILES): CCC1Cc2cc(OS(N)(=O)=O)c(OC)cc2CN1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: XNHACBYOJIWNDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 466.56, ALogP 2.64, HBA 8, HBD 1, PSA 109.55, QED 0.6
Compound (SMILES): CNc1nccc(N2CC[C@H](NC(=O)Nc3cccc(OC)c3)C2)n1
InChIKey: YOQBLJFNTOYYDV-ZDUSSCGKSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 3619 nM (pChEMBL 5.440000057220459)
Descriptors: MW 342.4, ALogP 1.93, HBA 6, HBD 3, PSA 91.41, QED 0.77
Compound (SMILES): CCCCc1nc(C)c(Cc2nc(CCOC)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: LXIIFVWGTIEXEF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) assessed as receptor transactivation after 24 hrs by TK-PPRE-Luc expressing cells based luciferase reporter gene assay
Measurement: EC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 556.62, ALogP 4.12, HBA 10, HBD 1, PSA 141.93, QED 0.24
Compound (SMILES): O=C(O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc3cccnc23)c1O
InChIKey: HTNUDGDQTGKVCW-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 549.29, ALogP 5.86, HBA 5, HBD 3, PSA 116.59, QED 0.27
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)c5cccnc5)C4)c3c2)cc1C#N
InChIKey: LOBJMCQPMNBKQW-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 465.52, ALogP 3.68, HBA 8, HBD 1, PSA 116.92, QED 0.47
Compound (SMILES): COc1ccc(N(Cc2cccc(C(=O)NCCc3ccc(F)cc3)c2)C(=O)CCCCCC(=O)NO)cc1
InChIKey: SDWFNMKCYSZIRT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in baculovirus expression system using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence based protease coupled assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 535.62, ALogP 4.8, HBA 5, HBD 3, PSA 107.97, QED 0.16
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccccc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1
InChIKey: XLWWLJLSGXYJJY-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of C57BL/6 mouse plasma by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 555.66, ALogP 3.34, HBA 9, HBD 2, PSA 158.14, QED 0.28
Compound (SMILES): CCOC(=O)N1CCSC(c2ccccc2)CC1
InChIKey: XSOHHJNTYGNJQZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 230000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 265.38, ALogP 3.32, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(C(F)(F)F)cc4)cn3)CC2)n1
InChIKey: FZBJCFSKGSGOFW-XJKSGUPXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) R132H mutant using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin dye-based fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 476.43, ALogP 4.47, HBA 7, HBD 1, PSA 85.17, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: ZJMZNFQDSWTHLP-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 533.58, ALogP 5, HBA 6, HBD 2, PSA 110.44, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCCCNC(=O)/C=C/c1ccc(O)cc1
InChIKey: PYVBFDCHJDMSMM-FNCQTZNRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 380.44, ALogP 2.84, HBA 4, HBD 4, PSA 98.66, QED 0.4
Compound (SMILES): CNC(=O)Nc1cc2c(c(-c3cccc(C)c3C)n1)CCCN2
InChIKey: XFIMHKCNXAAJKM-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 310.4, ALogP 3.47, HBA 3, HBD 3, PSA 66.05, QED 0.8
Compound (SMILES): CCCC(C)(C)C(=O)N(CC)CCCC1CCN(CC(=O)N2c3ccc(Cl)cc3C(=O)Nc3cccnc32)CC1
InChIKey: LUPAFPUKESJDMZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 568.16, ALogP 6.13, HBA 5, HBD 1, PSA 85.85, QED 0.37
Compound (SMILES): CCc1c(C)[nH]c2c(C#N)cnn2c1=O
InChIKey: AEGZTINJBDVGEP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using ART(Kme3)QTARKSTGGKAPRKQLA-NovaTagPEG-biotin/1 uM 2-OG as substrate/co-factor by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 202.22, ALogP 0.77, HBA 4, HBD 1, PSA 73.95, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cc(O)ccc2Br)CC1
InChIKey: IOVXXWSLMSHSGM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 422.71, ALogP 4.54, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2c(C(F)F)cnc3cc(C4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: IIXAIFZDJASCHV-PBHICJAKSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 534.53, ALogP 5.16, HBA 6, HBD 0, PSA 67.15, QED 0.43
Compound (SMILES): O=CN(CCc1ccccc1)C(C(=O)NCCc1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12
InChIKey: QXSNPPSAVDESNR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 503.99, ALogP 4.62, HBA 3, HBD 3, PSA 102.5, QED 0.26
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YVUMDYUHEHQHON-WTANZTACSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 2815.4
Compound (SMILES): Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(C(F)(F)F)cc4C(F)(F)F)CCC(F)(F)CC3)CC2)nn1
InChIKey: XBVFIKONSLMUHH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 0.733 nM (pChEMBL 9.130000114440918)
Descriptors: MW 618.55, ALogP 3.54, HBA 7, HBD 1, PSA 100.43, QED 0.5
Compound (SMILES): Cc1[nH]c2c(C#N)cnn2c(=O)c1C(C)C
InChIKey: UHVUUCAAVHIPKM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 216.24, ALogP 1.33, HBA 4, HBD 1, PSA 73.95, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2sc3c(c(C)cc4nc(C)nn43)c2N)cc1
InChIKey: YYPQFWYTHFCMBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 381.46, ALogP 3.08, HBA 7, HBD 2, PSA 94.54, QED 0.57
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5(N)CC5)c(NC(C)(C)C)nc34)[nH]c21
InChIKey: WTEOQEQLDVVRQM-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 420.52, ALogP 2.9, HBA 6, HBD 4, PSA 117.83, QED 0.52
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(C)C)nc2N1C1CCCC1
InChIKey: MCVXORPOSRGRKJ-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 549.72, ALogP 4.34, HBA 8, HBD 2, PSA 102.93, QED 0.5
Compound (SMILES): CC(C)(C)CNC(=O)C[C@@H]1NC(=O)c2ccccc2OCCCCCCOC[C@@H](C(=O)NCc2ccccc2)NC1=O
InChIKey: MFIAAMLXVIIRKT-UIOOFZCWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human hepatic cell derived 20s constitutive proteasome beta5 chymotrypsin-like activity using Suc-WLA-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 580.73, ALogP 3.11, HBA 6, HBD 4, PSA 134.86, QED 0.41