lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(NC(=O)c2ccc(C)nc2OC)c(N2CCC(Oc3ccc(F)cc3F)CC2)n1
InChIKey: SMBGFNAQVSAXHV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.49, ALogP 3.78, HBA 8, HBD 1, PSA 98.7, QED 0.54
Compound (SMILES): CC1CN(c2ccc(C3(c4ccsc4)CC(O)=C(Sc4ccccc4Cl)C(=O)N3)cc2)CC(C)O1
InChIKey: ZIDMXFRRFITNKV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 527.11, ALogP 6.34, HBA 6, HBD 2, PSA 61.8, QED 0.41
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccc(Cl)cc4)c3)sc2n1
InChIKey: NGGSGBYBKBIEIZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.08, ALogP 4.89, HBA 6, HBD 3, PSA 83.28, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cc2F)cn1
InChIKey: BTMRGYAJJAVGSJ-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 313.34, ALogP 1.6, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC2)c1C
InChIKey: CDQCAMSPSKFQJW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.68, ALogP 5.41, HBA 8, HBD 2, PSA 82.2, QED 0.35
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3)sc2n1
InChIKey: QIODOVIHIVHTOG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 421.57, ALogP 3.1, HBA 6, HBD 3, PSA 83.28, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: BCQNEYQXBIQZLI-VLSRZGDXSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 3452.96
Compound (SMILES): Cc1ccc(-c2cn(C)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: CNMLNGMTKFKAHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 45230 nM (pChEMBL 4.340000152587891)
Descriptors: MW 329.4, ALogP 0.85, HBA 6, HBD 1, PSA 72.28, QED 0.88
Compound (SMILES): COCC(=O)N1CC=C(c2ccc3nc(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3c2)CC1
InChIKey: VWAKMSSVHAKOCE-OAHLLOKOSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.54, ALogP 4.97, HBA 6, HBD 2, PSA 93.37, QED 0.47
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)CC4CC4)c3)ccc12)C1CC1
InChIKey: USXZHEGWWNBLBI-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged AAK1 kinase domain (31 to 396 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.5, ALogP 3.73, HBA 4, HBD 3, PSA 103.95, QED 0.55
Compound (SMILES): COc1cccc2c1C(=O)O[C@H](C)C2
InChIKey: AYIDXPPINFIJKW-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 192.21, ALogP 1.8, HBA 3, HBD 0, PSA 35.53, QED 0.64
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4F)n3C)CC2)CC1
InChIKey: KXTRJGKHZNBLEN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 509.7, ALogP 5.49, HBA 7, HBD 0, PSA 46.42, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1)C1CCCCC1
InChIKey: XTMXYEVFULFOLR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.51, ALogP 4.46, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): O=C(NCc1cnc2ccccc2c1)Nc1ncc([N+](=O)[O-])s1
InChIKey: JBRYNWCBQMXOMP-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 329.34, ALogP 2.92, HBA 6, HBD 2, PSA 110.05, QED 0.56
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4cncs4)c(CN)c3)ccc12
InChIKey: SHBUNLMNTXCFTE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 376.49, ALogP 4.29, HBA 6, HBD 2, PSA 87.05, QED 0.54
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](O)CO)cc21
InChIKey: ZMXRFBPNEUIWLT-OAQYLSRUSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 445.52, ALogP 2.42, HBA 6, HBD 4, PSA 107.61, QED 0.33
Compound (SMILES): CC1(Cn2cc(-c3cccc(C(N)=S)c3)c3ccc(CO)cc32)CC1
InChIKey: WOPVTIYXYUHCRY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.49, ALogP 4.23, HBA 3, HBD 2, PSA 51.18, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)C[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CODDQGIQWZJQFF-STMSITDASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1849.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SOAUZHDKRIMZCV-NUEIFHMISA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.832 nM (pChEMBL 9.079999923706055)
Descriptors: MW 3754.22
Compound (SMILES): CN(C)[C@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-HNNXBMFYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Affinity On-target Cellular interaction (PRESTO-Tango concentration response assay (by the NIMH-PDSP)) EUB0000345a MRGPRX2
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CCN(CC)CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: GGMAMOLARXOJQG-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 414.6, ALogP 4.34, HBA 6, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@@H]2C
InChIKey: CJUAZYWETNULHS-UONOGXRCSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 428.63, ALogP 4.95, HBA 6, HBD 3, PSA 66.05, QED 0.52
Compound (SMILES): Cc1cccc(-c2ncn(C)c2-c2ccc3nccn3c2)c1
InChIKey: KTXPOBFCSXNKQI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of His-tagged TGFBR1 kinase domain T204D mutant (unknown origin) incubated for 1 hr by HTRF analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 288.35, ALogP 3.71, HBA 4, HBD 0, PSA 35.12, QED 0.56
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc(F)cc3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: KFXVSMZLHJIURU-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 353.78, ALogP 4.46, HBA 3, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C)nc4)ccc3s1)CCNC2
InChIKey: SYFVMWMMPMYUAW-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 507.69, ALogP 4.61, HBA 8, HBD 3, PSA 88.17, QED 0.29
Compound (SMILES): Cc1[nH]nc(Nc2ncnc3cc(OCCO)c(S(=O)(=O)C(C)(C)C)cc23)c1C
InChIKey: OCPTXWFECXJERM-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to C-terminal AVI-tagged GAK (unknown origin) (12 to 347 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 419.51, ALogP 2.66, HBA 8, HBD 3, PSA 130.09, QED 0.56
Compound (SMILES): CC1(NC(=O)Nc2ccccc2F)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RAPWICCVTNFCJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 590.49, ALogP 7.11, HBA 6, HBD 2, PSA 87.97, QED 0.23
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4cccc(Cl)c4)cc3O2)cc1
InChIKey: IIKIFNWLMSTZEY-CYFREDJKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.93, ALogP 5.81, HBA 4, HBD 1, PSA 64.99, QED 0.45
Compound (SMILES): O=C(Cn1cccc(O)c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: GBAYREVXHGRLPG-AWEZNQCLSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected Sf9 cells using omniMMP fluorogenic substrate incubated for 5 to 10 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 355.35, ALogP 0.85, HBA 5, HBD 4, PSA 124.42, QED 0.52
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(C4=CCN(CCO)CC4)cc3n2)cc1Cl
InChIKey: MZJILZNIAIMYIV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 413.91, ALogP 3.75, HBA 6, HBD 1, PSA 59.23, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: BCNSAMMZPLXPHO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.56, ALogP 2.23, HBA 7, HBD 1, PSA 113.42, QED 0.72
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3CCN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: KINNWMHNZPEFCD-YTTGMZPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 579.75, ALogP 6.94, HBA 5, HBD 0, PSA 70.91, QED 0.23
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)cc3n2)cc1Cl.Cl.Cl
InChIKey: UXMGMXFNLYQGOS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 8.54 nM (pChEMBL 8.069999694824219)
Descriptors: MW 416.91, ALogP 2.79, HBA 7, HBD 1, PSA 62.47, QED 0.67
Compound (SMILES): O=C(CCCNC(=S)N1CCCC1=O)NCCc1ccccc1
InChIKey: YNJMCKQPRMMZKF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 333.46, ALogP 1.62, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(OCC(O)C[Te]c2ccccc2)cc1
InChIKey: XWJTVJYMCSBFDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 434.97
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2Oc2cccc(-c3nccs3)c2)C1
InChIKey: LYMQYBKKMKSZTD-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 395.53, ALogP 3.54, HBA 6, HBD 2, PSA 57.62, QED 0.64
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CCC4)c3)ccc12)C1CC1
InChIKey: YLVDJOXELSCRPM-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged AAK1 kinase domain (31 to 396 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 410.5, ALogP 3.87, HBA 4, HBD 3, PSA 103.95, QED 0.57
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4ccccn4)c(CN)c3)ccc12
InChIKey: IYSGQZIVZRDDAE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 370.46, ALogP 4.23, HBA 5, HBD 2, PSA 87.05, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2nncc3c2cnn3-c2ccccc2)c1
InChIKey: KRAXKUOSAWLAQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.41, ALogP 3.23, HBA 6, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1ncc(C#N)c(-c2cn(C)c3ccc(F)cc23)n1
InChIKey: HQEITROSOZAASQ-FLIBITNWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 584.7, ALogP 5.55, HBA 9, HBD 2, PSA 111.34, QED 0.22
Compound (SMILES): O=C(NCc1cccnn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: XNUCXRCFWLMDFG-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 16560 nM (pChEMBL 4.78000020980835)
Descriptors: MW 393.48, ALogP 2.07, HBA 7, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C1CCCCCC1
InChIKey: PGQDUBPAOPUUAJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 623.85, ALogP 6.4, HBA 7, HBD 2, PSA 99.15, QED 0.21
Compound (SMILES): Cn1cncc1-c1nc(NC2(C)CC2)c2ccncc2n1
InChIKey: PPMJDYKPELNAJL-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 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 280.34, ALogP 2.39, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Cc1cc2ccc(Nc3nc(=O)cc[nH]3)cc2n1-c1cccnc1Cl
InChIKey: CDTYLZBRZVAFIG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate addition in presence of [3H-Me]SAM by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.8, ALogP 3.81, HBA 5, HBD 2, PSA 75.6, QED 0.55
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccnc2)n1
InChIKey: VEWCGHUAQXGEIS-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.48, ALogP 1.99, HBA 6, HBD 3, PSA 124.52, QED 0.16
Compound (SMILES): Fc1cnccc1-c1c[nH]c2nc(Nc3ccc(N4CCOCC4)cc3)nc(Oc3ccccc3)c12
InChIKey: GCGXRKFLQPCONE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of kinase tracer 236 binding to recombinant full length GST-tagged human ITK cytoplasmic domain expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.52, ALogP 5.53, HBA 7, HBD 2, PSA 88.19, QED 0.33
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CN(C)c3ccc(OC)cc3)nn2)[C@H]1NC(C)=O
InChIKey: MESFOZNZPIIOJE-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus chicken/Nakorn-Patom/Thailand/CU-K2-2004 Neuraminidase N1 at pH 7.4 by DIANA assay
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 485.59, ALogP 2.96, HBA 8, HBD 2, PSA 118.81, QED 0.5
Compound (SMILES): CCCN(CCCc1ccc(O)c(O)c1)C1CCc2nc(N)sc2C1
InChIKey: YBQDTFTUENERQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2L dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.51, ALogP 3.34, HBA 6, HBD 3, PSA 82.61, QED 0.66
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1ccc(N2CCOCC2)cc1
InChIKey: JQVJKWVGIJHRKB-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 286.33, ALogP 1.69, HBA 5, HBD 1, PSA 54.7, QED 0.91
Compound (SMILES): CC(C)Nc1sc(C(=O)c2ccc(-c3cccc(O)c3)s2)c(N)c1C#N
InChIKey: DVOCKTBGYBUOJB-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 383.5, ALogP 4.69, HBA 7, HBD 3, PSA 99.14, QED 0.56
Compound (SMILES): Cc1cc(-n2cc(S(C)(=O)=O)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: ZFESQIANWCIUCE-LBPRGKRZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 10 mins followed by ATP addition and measured after 60 mins by HTRF method
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 414.47, ALogP 3.17, HBA 7, HBD 2, PSA 105.56, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3OC)CC2)c1.O=C(O)C(F)(F)F
InChIKey: ZZNRPLKFYYMHKG-UHFFFAOYSA-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 587.06, ALogP 3.03, HBA 7, HBD 4, PSA 162.59, QED 0.28
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(-c2cnc3cnccn23)ccc1C
InChIKey: TZGXRXHVIFVGCP-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 500.52, ALogP 7.21, HBA 4, HBD 1, PSA 59.29, QED 0.28
Compound (SMILES): NC(=S)c1cc(-c2cn(CCC(F)F)c3cc(CO)ccc23)ccc1O
InChIKey: ZFNFLISVJPUSJZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.43, ALogP 3.8, HBA 4, HBD 3, PSA 71.41, QED 0.57
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)([O-])[O-])c2)o1)[C@@H](CC)N(O)C=O.[Ca+2]
InChIKey: FRHYPDORHLQYOS-MUCZFFFMSA-L
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 553.55, ALogP 2.77, HBA 7, HBD 5, PSA 178.64, QED 0.05
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCC4(CCOCC4)C3)c2C)n1
InChIKey: PDJXTIWAPGRDFD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 357.41, ALogP 1.22, HBA 6, HBD 1, PSA 93.11, QED 0.87
Compound (SMILES): COc1ccc(CS[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@@H](Cc3cccc(Cl)c3)Oc3cc(Cl)cc(Cl)c3)C2)cc1
InChIKey: NQBPPJLQABVTJK-ITGKQZKFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.933 nM (pChEMBL 9.029999732971191)
Descriptors: MW 853.13, ALogP 7.57, HBA 7, HBD 2, PSA 114.04, QED 0.11
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3cccc(C)c3)NC(=O)c3ccccn3)C2)cc1
InChIKey: ZRBXIFOHUOSQFS-SPQIZYAFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.781 nM (pChEMBL 9.109999656677246)
Descriptors: MW 823.84, ALogP 3.35, HBA 9, HBD 3, PSA 180.94, QED 0.14
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(N)n1
InChIKey: FQBLHWSOQIUBHO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 338.34, ALogP 1.99, HBA 6, HBD 2, PSA 84.3, QED 0.87
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccc(F)cc4)n3C)CC2)CC1
InChIKey: GNSTWTHQXOJWPR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 509.7, ALogP 5.49, HBA 7, HBD 0, PSA 46.42, QED 0.3
Compound (SMILES): C[C@@H]1COC[C@H](C)N1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2[C@H](C)COC[C@@H]2C)n1
InChIKey: BGQSHVTXOIMPSQ-KPWCQOOUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 467.5, ALogP 2.76, HBA 9, HBD 1, PSA 102.52, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HIWJCCRUFKOHBM-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 616.93, ALogP 7.02, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): O=C(C1CCN(CC(F)(F)F)CC1)N1Cc2cc(F)cnc2Nc2cc(F)c(N3[C@@H]4CO[C@H]5[C@@H]4OC[C@H]53)cc21
InChIKey: QFUVNTNAZDSGRC-SSGKUCQKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: R132H IDH1 Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 551.52, ALogP 3.58, HBA 7, HBD 1, PSA 70.17, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(-c5ccc(F)nc5)cc4c32)cc1
InChIKey: CXJJHDWFWQBQGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP-gloassay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425.42, ALogP 5.06, HBA 5, HBD 1, PSA 77.13, QED 0.32
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccc(C(=O)O)cc4)nn3)cc2)S1
InChIKey: QVCCPEQQOASTPW-MFOYZWKCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 422.42, ALogP 2.87, HBA 8, HBD 2, PSA 123.41, QED 0.58
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCN4CCOCC4)CCCC5)n3)cc2F)cn1
InChIKey: LAMRUMHAYZVGQN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.64, ALogP 4.59, HBA 9, HBD 1, PSA 73.03, QED 0.39
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCCCC3)CC2)n1
InChIKey: MCPAVOBATBHUSO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 621.71, ALogP 1.93, HBA 12, HBD 0, PSA 122.05, QED 0.35
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3cc[nH]n3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: GWSLXAHXUZNURL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 418.46, ALogP 4.6, HBA 5, HBD 2, PSA 91.73, QED 0.44
Compound (SMILES): NCCn1cc(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: WICMOQIRLYRYKZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.54, ALogP 5, HBA 6, HBD 1, PSA 78.21, QED 0.4
Compound (SMILES): CCCSCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: NNJBPWGKAQCYIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells assessed as inhibition of PEG2 production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition measured after 30 mins by radioimmuno assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.61, ALogP 5.54, HBA 4, HBD 0, PSA 39.07, QED 0.46
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CC(O)c2ccccc2)C3)n(C)c1=O
InChIKey: CZQQJAVALMSXPF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP -0.02, HBA 8, HBD 1, PSA 85.29, QED 0.71
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IYESGKSMWJOJAX-VJSPYQHWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 865.05, ALogP -2.66, HBA 11, HBD 11, PSA 340.44, QED 0.05
Compound (SMILES): O=C(NO)c1ccc(Cn2nnc(-c3nccc4ccccc34)n2)cc1
InChIKey: DZXJHWRZRYDOJK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.35, ALogP 2.06, HBA 7, HBD 2, PSA 105.82, QED 0.43
Compound (SMILES): O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1C1Cc2ccccc2C1
InChIKey: UNPUGLNESTYBLK-OZAIVSQSSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 459.55, ALogP 1.72, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): CN(C)C(=O)CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N(C)C)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: HRXIGERDBGMAPP-FTWHAGGKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 786.39, ALogP 3.23, HBA 9, HBD 2, PSA 149.03, QED 0.42
Compound (SMILES): Cn1cc(NC(=O)c2ccnc(-c3ccnc(NCC4CC4)c3)n2)c(C(N)=O)n1
InChIKey: HDILPACOLGBRGJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 392.42, ALogP 1.45, HBA 8, HBD 3, PSA 140.71, QED 0.55
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3ccccc3Cl)cc2)nc2ccccc21
InChIKey: PDUDWNVARLOXKI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.93, ALogP 6.14, HBA 3, HBD 2, PSA 58.95, QED 0.39
Compound (SMILES): C[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12
InChIKey: BCWIIGSNDGENBB-VAQYAFAPSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.49, ALogP 4.74, HBA 5, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): Cc1oc(C)c(-c2ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc3ccccc3F)c2)c1C(=O)O
InChIKey: OYXNOEXTAJUFBO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 495.6, ALogP 7.16, HBA 4, HBD 3, PSA 94.81, QED 0.29
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OC(C)C)c2)o1
InChIKey: YVQOFCJBGMUWCK-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.54, ALogP 3.58, HBA 6, HBD 3, PSA 121.11, QED 0.13
Compound (SMILES): CCCN(CCCCCCc1ccc(O)c(OC)c1)C1CCc2nc(N)sc2C1
InChIKey: SDBZJKFRYKEEMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2L dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 417.62, ALogP 4.81, HBA 6, HBD 2, PSA 71.61, QED 0.51
Compound (SMILES): COC(=O)c1sc2nc3c(C)cc(C)cc3cc2c1N
InChIKey: YVNDCZIAPNBGIC-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 286.36, ALogP 3.44, HBA 5, HBD 1, PSA 65.21, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)c(C)c2)c1.O=C(O)C(F)(F)F
InChIKey: JMDFPPOMIAKKAZ-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 577.43, ALogP 5.91, HBA 5, HBD 5, PSA 145.08, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(=O)n(C)c3c4cc(-c5cnc(OC)c(NS(=O)(=O)C6CC6)c5)ccc4ncc32)cc1
InChIKey: KOCCAPIDGQCROV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using PIP2 as substrate after 1 hr
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 545.62, ALogP 3.92, HBA 9, HBD 1, PSA 117.34, QED 0.31
Compound (SMILES): CCCCOc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(C)cc4)cc3F)c2cc1OC
InChIKey: JZQQSQHVKBBNGK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 50.26 nM (pChEMBL 7.300000190734863)
Descriptors: MW 567.64, ALogP 6.31, HBA 7, HBD 2, PSA 115.85, QED 0.2
Compound (SMILES): CC1=C(CCc2nnn[nH]2)c2ccccc2/C1=C\c1ccc(OC(F)(F)F)cc1
InChIKey: QLBIPUJMTPRDFP-UNOMPAQXSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid competition binding to RXRalpha LBD (unknown origin) by fluorescence quenching method
Measurement: Kd = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.39, ALogP 5.06, HBA 4, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: JKWVNBLZWDOXPU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 488.48, ALogP 6.05, HBA 4, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1Cc1ccc(F)c(Cl)c1
InChIKey: RXYKHFJWSKCMHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 452.92, ALogP 4.68, HBA 5, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(NC2CCNCC2)cc2c1cnn2C(C)C
InChIKey: JOSJXPDJSZKUDO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.61, ALogP 3.66, HBA 6, HBD 4, PSA 103.84, QED 0.41
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)NCc3cccc(Cl)c3)[nH]c2Cl)cc1
InChIKey: NGJNOWFFVAKFDQ-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated coagulation factor 11 (unknown origin) assessed as inhibitory constant
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 538.44, ALogP 6.35, HBA 4, HBD 4, PSA 108.14, QED 0.21