lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCCC#N
InChIKey: FCFZXPZNUOXBMS-VQTJNVASSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 418.5, ALogP 2.61, HBA 5, HBD 1, PSA 94.79, QED 0.45
Compound (SMILES): CC(Cc1cnc(N)nc1)Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O
InChIKey: YKVXITXXHLGVGQ-XGICHPGQSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.32, ALogP 3.34, HBA 8, HBD 2, PSA 118.64, QED 0.62
Compound (SMILES): CCC(C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1)C(F)(F)F
InChIKey: OICZIZKFAWMFAI-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 = 1 nM (pChEMBL 9)
Descriptors: MW 436.44, ALogP 2.96, HBA 6, HBD 1, PSA 88.29, QED 0.68
Compound (SMILES): Cc1cc(N)nc(CCc2cc(F)cc(CC[C@H]3CCCN3)c2)c1
InChIKey: PTOVOAJZRWYLQM-GOSISDBHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 327.45, ALogP 3.58, HBA 3, HBD 2, PSA 50.94, QED 0.85
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2ccc(F)cc12
InChIKey: WLLCAWXAXATDJG-NTEUORMPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 408.52, ALogP 5.09, HBA 5, HBD 1, PSA 50.28, QED 0.47
Compound (SMILES): CC(C)[C@@H]1NC(=O)NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: TVUGIKHYNPROAK-GNKBHMEESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 502.7, ALogP 3.43, HBA 4, HBD 5, PSA 119.56, QED 0.43
Compound (SMILES): c1ccc(OCCNC[C@H]2OCCO[C@@H]2c2ccccc2)cc1
InChIKey: ZVHRVSHMCKYIMH-RTBURBONSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1A adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): COC(=O)c1cc(OCC(=O)O)c(C(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3n2C)cc1
InChIKey: SBNYAUMYRNKOIY-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 681.92, ALogP 6.96, HBA 8, HBD 3, PSA 148.85, QED 0.14
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(N3CCCCC3)n2)cn1)NO
InChIKey: RJJTZYSKIBYNSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.93, ALogP 3.52, HBA 8, HBD 3, PSA 108.2, QED 0.31
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cc(C(=O)O)cc(-c2ccccc2)c1)[C@@H](CC)N(O)C=O
InChIKey: FURGAXLPHVAPPJ-DHIUTWEWSA-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 483.57, ALogP 3.68, HBA 5, HBD 4, PSA 136.04, QED 0.11
Compound (SMILES): C/C(=N\NC(=O)c1cccs1)c1ccc(O)cc1O
InChIKey: RSAOLGBAGJISFG-RIYZIHGNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 CCD (unknown origin)
Measurement: Kd = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 276.32, ALogP 2.31, HBA 5, HBD 3, PSA 81.92, QED 0.59
Compound (SMILES): Cc1ccc(C)n1-c1cccnc1C(=O)O
InChIKey: CTLCPRKATRDILR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 216.24, ALogP 2.19, HBA 3, HBD 1, PSA 55.12, QED 0.84
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCOCC5)c4c3)nnc21
InChIKey: WJEUVIUVISQACN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.51, ALogP 3.61, HBA 8, HBD 1, PSA 76.81, QED 0.53
Compound (SMILES): COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIKey: WMFBXKZFGHSRHI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 516.69, ALogP 6.96, HBA 6, HBD 0, PSA 70.15, QED 0.27
Compound (SMILES): C1=Cc2ccccc2[C@]2(CC[C@@H](NCC3CCCCC3)CC2)O1
InChIKey: OJYGYOYQVVGKTL-XUTJKUGGSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 311.47, ALogP 5, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cnc(C)o2)c1
InChIKey: AOVHSNAUKQZDQJ-GOSISDBHSA-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 416.48, ALogP 2.5, HBA 6, HBD 3, PSA 124.77, QED 0.16
Compound (SMILES): NC(=O)c1ccc(-n2ccc3c(-c4cnc5ccccc5c4)cccc32)cc1N[C@H]1CC[C@H](O)CC1
InChIKey: JMVZBHMTGPWLGO-AFARHQOCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 9524 nM (pChEMBL 5.019999980926514)
Descriptors: MW 476.58, ALogP 5.66, HBA 5, HBD 3, PSA 93.17, QED 0.31
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)O1
InChIKey: KSBHDSLUZJLXIN-SQHAQQRYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 544.44, ALogP 5.9, HBA 7, HBD 0, PSA 77.31, QED 0.27
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)c(Cl)c2)c(C(N)=O)c1N
InChIKey: AEJUKXRSKQTUBZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 327.21, ALogP 3.29, HBA 4, HBD 2, PSA 86.93, QED 0.89
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)NNC(=O)c2cccc(C(=O)O)c2)ccc1C(=O)O
InChIKey: ZWQHPYIHRWDPDO-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 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 421.41, ALogP 2.57, HBA 5, HBD 4, PSA 137.73, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[C@H]1CC[C@@H](c2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: CSETXDZLMRQNSX-QVMCWBLBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 678.83, ALogP 5.35, HBA 6, HBD 3, PSA 165.66, QED 0.08
Compound (SMILES): CN1CCN(c2cc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)ccn2)CC1
InChIKey: MEEZBDKNKQQXIU-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 391.5, ALogP -0.24, HBA 7, HBD 0, PSA 87.02, QED 0.66
Compound (SMILES): CC(C)(O)C1CN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)C1
InChIKey: CLGGBZMHTMEYRX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant pre-incubated for 15 mins before fluorescein-labeled peptide substrate LRRKtide addition and measured after 90 mins by LRRK2 Km ATP LanthaScreen assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 414.51, ALogP 3.36, HBA 7, HBD 1, PSA 90.86, QED 0.7
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(N)=O
InChIKey: JVGNACTWAOTLKB-CXJVFSCFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1777.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)CF
InChIKey: TYZLOXBFZYNHEA-AWEZNQCLSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.38, ALogP 1.78, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): C#CCCN1CCN(c2ccc(Nc3nc(OC4CCN(C(=O)C=C)CC4)c4c(-c5cncc(NC)n5)c[nH]c4n3)cc2)CC1
InChIKey: HDTAJYMSOFSQAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 606.74, ALogP 3.9, HBA 10, HBD 3, PSA 127.43, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1ccccc1C(=O)O
InChIKey: YSKFGBAYHFLJPZ-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 285.27, ALogP 3.18, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1c(CN)c2ccccc2n1-c1ccc(C(=O)NO)cc1
InChIKey: MOIUUPNKOGSHCT-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 using fluorescent-labelled Arg-His-Lys-Lys(Ac) as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 295.34, ALogP 2.52, HBA 4, HBD 3, PSA 80.28, QED 0.51
Compound (SMILES): Fc1cccc2c(Cc3cc4ccccc4[nH]3)c[nH]c12
InChIKey: YGYQRHOQOUPIIZ-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 264.3, ALogP 4.38, HBA 0, HBD 2, PSA 31.58, QED 0.54
Compound (SMILES): COc1cccc(C(=O)NCCN2CCOCC2)c1NC(=O)c1ccccc1F
InChIKey: KPDBKLUWXGSIBM-UHFFFAOYSA-N
Target: B-cell lymphoma 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20749
Assay: Inhibition of FLAG-tagged Bcl-3 (unknown origin) expressed in HEK293 cells assessed as reduction in Bcl3 binding to its cognate protein partner NFKB1 (p50) incubated for 24 hrs by indirect sandwich ELISA
Measurement: IC50 = 11.95 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.44, ALogP 2.15, HBA 5, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(C(=O)O)ccc4C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: UKZJDHHDTGYQBX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium hominis
UniProt: A0A0S4TER9
Assay: Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 447.41, ALogP 2.07, HBA 6, HBD 6, PSA 191.26, QED 0.26
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(C)(C)C(=O)O)cc2)n1)[C@@H](CC)N(O)C=O
InChIKey: QLNNFHOKQULRKO-ZJSXRUAMSA-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 526.63, ALogP 3.74, HBA 6, HBD 4, PSA 148.93, QED 0.09
Compound (SMILES): Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1
InChIKey: NFDUKDPMYWCESJ-HUUCEWRRSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 signaling pathway in human lymphocytes of whole blood assessed as reduction in IFN-alpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFN-alpha addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.43, ALogP 1.54, HBA 7, HBD 1, PSA 79.18, QED 0.9
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O.Cl.Cl
InChIKey: ARYBZHNTGZMQTD-SPEXKWLKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 438.66, ALogP 4.86, HBA 3, HBD 5, PSA 128.3, QED 0.08
Compound (SMILES): Cn1ccc2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc21
InChIKey: NTZXSJFDPVHDNV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 386.47, ALogP 5, HBA 4, HBD 0, PSA 25.99, QED 0.48
Compound (SMILES): C=Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(Cl)s5)ccc4o3)cc2)cc1
InChIKey: URTBUNWGGCXSDH-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 572.09, ALogP 6.45, HBA 7, HBD 2, PSA 118.37, QED 0.22
Compound (SMILES): Cc1c(C(=O)N2CC(N3CCC(F)(F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: LPPQUKFUNMBBJG-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.39, ALogP 0.68, HBA 7, HBD 1, PSA 91.53, QED 0.69
Compound (SMILES): Cc1c(C(=O)N2CC3CC(C2)N3C2CCC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MRBDZOQQWIVHHA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.45, ALogP 0.97, HBA 7, HBD 1, PSA 91.53, QED 0.72
Compound (SMILES): CCOC(=O)c1sc(-c2cccc(NC(=O)c3ccccc3F)c2)nc1Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: NLAPSTCWOCAKOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2096 nM (pChEMBL 5.679999828338623)
Descriptors: MW 559.67, ALogP 5.87, HBA 8, HBD 2, PSA 86.8, QED 0.26
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4ccco4)nc13)C(=O)N2C
InChIKey: BYRJIWVWQRSJRJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 435.46, ALogP 3.89, HBA 6, HBD 1, PSA 101.74, QED 0.51
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cc(C(F)(F)F)ccc3F)ccc12
InChIKey: PZWNBFPDTSJKGB-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.35, ALogP 4.77, HBA 4, HBD 1, PSA 76.74, QED 0.47
Compound (SMILES): COc1cc(N(CC(C)(C)F)c2cc(Cl)c(F)cc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: JZFKFLDPMMIOEN-RYUDHWBXSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 456.85, ALogP 4.81, HBA 5, HBD 1, PSA 79.73, QED 0.45
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NS(=O)(=O)Cc1ccccc1
InChIKey: XUTRDMDAWUFZNX-KUBAVDMBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus infected Sf9 cells using N-(6-methoxypyridin-3-yl)octanamide as substrate measured for 15 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.7, ALogP 7.11, HBA 3, HBD 1, PSA 63.24, QED 0.24
Compound (SMILES): CCCCCn1c(=O)oc2cc(C(=O)C3C(C)(C)C3(C)C)ccc21
InChIKey: TVDGDOVMCZZVNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 329.44, ALogP 4.65, HBA 4, HBD 0, PSA 52.21, QED 0.57
Compound (SMILES): COC(=O)[C@@H](CO)NCc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)c2nncn2c1
InChIKey: RSYHGGFAKDTYDF-JOCHJYFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 2.58, HBA 8, HBD 3, PSA 117.85, QED 0.35
Compound (SMILES): C/C1=C/C[C@@H]2[C@H](CC2(C)C)[C@@]2(CC[C@H]1O)C[C@H](c1ccccc1)c1c(O)c(C=O)c(O)c(C=O)c1O2
InChIKey: RGSNGAFLOTYXFY-CYEUAXRVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by ELISA
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 490.6, ALogP 5.53, HBA 6, HBD 3, PSA 104.06, QED 0.39
Compound (SMILES): Cc1cc(Br)n2cc[nH]c(=O)c12
InChIKey: LONKZEWAZPHILC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 227.06, ALogP 1.7, HBA 2, HBD 1, PSA 37.27, QED 0.73
Compound (SMILES): N#Cc1ccc2ncc3nc(Cc4csnn4)n([C@@H]4CC[C@H](F)C4)c3c2c1
InChIKey: UCBMAMYMGOIMKN-GXTWGEPZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild-type GST-tagged LRRK2 (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate after 30 mins by Lanthascreen assay
Measurement: IC50 = 9.73 nM (pChEMBL 8.010000228881836)
Descriptors: MW 378.44, ALogP 3.96, HBA 7, HBD 0, PSA 80.28, QED 0.54
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCCOCC2)nc2sc(-c3cc[nH]n3)nc12
InChIKey: XJMQODZKRRLVPJ-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in mouse MEF cells harboring TSC1 deletion mutant assessed as reduction in PS6 phosphorylation incuabted for 2 hrs alexa fluor 594 and Hoechst staining based fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 401.5, ALogP 1.93, HBA 9, HBD 1, PSA 92.29, QED 0.71
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccc(F)cc3s2)cc1
InChIKey: AJOGVWDWLQQQOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (805 to 1356 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 45 mins by kinase-Glo luminescent assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 444.49, ALogP 5.55, HBA 6, HBD 1, PSA 69.04, QED 0.39
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccncc2)[nH]c2ccccc12
InChIKey: JRWSBBQDOVLQCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.39, ALogP 4.64, HBA 3, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): O=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1cccc(Br)c12)c1ccco1
InChIKey: HJJNXAVAFMNKOB-WNSKOXEYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F probe binding to MDM2 (1 to 118 residues) (unknown origin) preincubated for 30 mins followed by PMDM6-F addition and measured after 1 hr fluorescence polarization assay
Measurement: Ki = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 466.36, ALogP 5.88, HBA 4, HBD 1, PSA 59.31, QED 0.49
Compound (SMILES): COc1ccc2c(n1)CCN(C(C)=O)[C@H]2C(=O)Nc1ccc(OCc2ccccc2OC)cc1
InChIKey: RNCVXSNHCXEILI-RUZDIDTESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-5-((2Z)-2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-methylene)-2H-pyrrol-5-yl)-N-(2-((3,5-difluoro-4-(trimethylsilyl)-phenyl)amino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-pentanamide from human His-tagged RORgammaT after 120 mins by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 461.52, ALogP 3.76, HBA 6, HBD 1, PSA 89.99, QED 0.58
Compound (SMILES): COc1ccc([C@H](c2ccccc2)[S@+]([O-])Cc2cncs2)cc1
InChIKey: ZIRUMFOISHAJDS-FDDCHVKYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 65100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 343.47, ALogP 4.19, HBA 4, HBD 0, PSA 45.18, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4C#N)S3(=O)=O)c(F)c2)CC1
InChIKey: BZJOXTQPRHHULS-AVRWGWEMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORc-LBD assessed as inhibition of SRC1 co-activator peptide recruitment by FRET assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 484.6, ALogP 3.42, HBA 5, HBD 0, PSA 84.72, QED 0.66
Compound (SMILES): CN1CCN(c2cc3c4c(ccc(NS(=O)(=O)c5ccc(Cl)cc5)c4n2)N(C)C3=O)CC1
InChIKey: GUBFNRREBZFIDH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 391.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 471.97, ALogP 3.03, HBA 6, HBD 1, PSA 85.85, QED 0.63
Compound (SMILES): CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c1
InChIKey: PNRJTEIZPOHDEE-AWEZNQCLSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.44, ALogP 0.15, HBA 7, HBD 6, PSA 211.57, QED 0.25
Compound (SMILES): COc1cc2sc(C(=O)[C@@H]3C[C@@H]3C(=O)O)cc2c(F)c1OC
InChIKey: IBUSCTZDUNAKRN-RQJHMYQMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.33, ALogP 2.96, HBA 5, HBD 1, PSA 72.83, QED 0.86
Compound (SMILES): COc1ccc(N2CCOCC2)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: HEKCTMZDYZMYBE-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 548.59, ALogP 4.98, HBA 7, HBD 1, PSA 87.06, QED 0.45
Compound (SMILES): NC(=S)N/N=C/c1cccs1
InChIKey: YNTKURSKMLATKI-XBXARRHUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 185.28, ALogP 0.92, HBA 3, HBD 2, PSA 50.41, QED 0.41
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCNCC1
InChIKey: HFNFODVRYCEIQL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 295.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 290.36, ALogP 1.72, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): C[S+]([O-])c1ccc(-c2cnc3ccc(Nc4cnccn4)nn23)cc1
InChIKey: YFZUPNXXGBVULC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -90 mV by QPatch clamp method
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 350.41, ALogP 2.67, HBA 7, HBD 1, PSA 91.06, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CCC(CC(F)(F)F)CC2)cnn1-c1nn2cc(F)cc2c(=O)[nH]1
InChIKey: UVOODUCWXDQXFL-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.37, ALogP 2.46, HBA 6, HBD 1, PSA 88.29, QED 0.65
Compound (SMILES): Cc1c(N2CCN(c3ccccc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: IOTXZBNGYOZZIY-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 531.61, ALogP 3.67, HBA 7, HBD 1, PSA 76.5, QED 0.39
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4ncnc5ccsc45)CC3)C(=O)C2(C)C)cc1OC
InChIKey: OFNQJVYYRAZXMK-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki > 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 465.58, ALogP 3.95, HBA 8, HBD 0, PSA 80.15, QED 0.57
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)cc2[nH]1)C1CCOCC1
InChIKey: UGPGGLRZHVFWGS-YKKXUYLKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 862, ALogP 6.54, HBA 10, HBD 5, PSA 205.13, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: CIFGNXDMKMWEHE-AURIHNSQSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells co-expressing NF-kappaB-SEAP reporter gene measured after 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 155.69 nM (pChEMBL 6.809999942779541)
Descriptors: MW 2344.19
Compound (SMILES): O=C(c1c(O)cccc1F)N1CCC2(CCC2)C1
InChIKey: JUHMKPPSAXZKLV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 249.28, ALogP 2.55, HBA 2, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cc(C(=O)O)ccc2F)ccc1C(=O)O
InChIKey: JFRPIQARMXZGHH-BHGWPJFGSA-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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.4, ALogP 3.39, HBA 5, HBD 3, PSA 120.99, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2C1=Cc1ccc2c(-c3ccncc3)n[nH]c2c1
InChIKey: WYSABIGTAYWKCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 338.37, ALogP 4.12, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): CCC1c2cc(OC)c(OC)cc2CCN1C(=O)NCCc1cc(OC)c(OC)cc1C(CC)S(=O)(=O)c1ccc(C)cc1
InChIKey: MVSZCEGVSRAQNK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 624.8, ALogP 6.22, HBA 7, HBD 1, PSA 103.4, QED 0.26
Compound (SMILES): CCCn1nc(C(=O)N(C)C)c2c1CCC(NCCc1ccc3c(c1)OCO3)C2
InChIKey: BZHDWIAQIBJLOJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.51, ALogP 2.41, HBA 6, HBD 1, PSA 68.62, QED 0.78
Compound (SMILES): C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: GFZNRMYFECIHSP-BVZFJXPGSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 584.7, ALogP 4.15, HBA 7, HBD 5, PSA 159.29, QED 0.08
Compound (SMILES): CCC(CC)O[C@@H]1C=C(S(=O)(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: HJKDZQQWXFPOGG-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by fluorometric assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 362.45, ALogP 0.09, HBA 5, HBD 5, PSA 154.6, QED 0.24
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NC[C@H](C)c3cc(F)c(N4CCNCC4)cc3F)sc2n1
InChIKey: DIMLWPCIAHNRFA-LBPRGKRZSA-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 6.699999809265137)
Descriptors: MW 445.54, ALogP 3.41, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ncc(C)cc1F
InChIKey: AHFZJZIJTJSEES-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.49, ALogP 3.52, HBA 7, HBD 2, PSA 107.95, QED 0.49
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2F)n1
InChIKey: AYZHKBPOPBLWRT-MRXNPFEDSA-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 460.51, ALogP 2.74, HBA 6, HBD 3, PSA 120.86, QED 0.14
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Cl)cc2C(=O)O)c1=O
InChIKey: XVMKABLPIFMWEO-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 430.89, ALogP 1.36, HBA 7, HBD 2, PSA 110.56, QED 0.69
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3cccc(F)c3)nc(C#Cc3ccccc3)nc21
InChIKey: MZFRRFIKWVFNDO-IRYUZJHDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from recombinant human A1AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 469.52, ALogP 2.93, HBA 7, HBD 3, PSA 96.09, QED 0.39
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(-n4ncc5c4CNC5)cc3)sc2n1
InChIKey: MAUCSIJVDXUPIK-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 6.699999809265137)
Descriptors: MW 418.53, ALogP 2.95, HBA 7, HBD 3, PSA 97.86, QED 0.46
Compound (SMILES): N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=O)CCCl
InChIKey: STBQFYDBKQFENT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 123.15 nM (pChEMBL 6.909999847412109)
Descriptors: MW 353.79, ALogP 0.96, HBA 6, HBD 2, PSA 130.87, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCOC(=O)CCCCCCCCCCN)cc1.O=C(O)C(F)(F)F
InChIKey: VWVBVJPGMORUOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R in HEK293 cell membranes after 60 mins liquid scintillation analysis
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 680.72, ALogP 8.04, HBA 7, HBD 2, PSA 102.48, QED 0.09
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)cc1
InChIKey: UCUYGYOIOKGNAC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human NPP2 expressed in African green monkey COS7 cell membranes pre-incubated for 5 mins before pNP-TMP substrate addition and further incubated for 35 mins by colorimetric method
Measurement: IC50 = 7995 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.49, ALogP 5.17, HBA 4, HBD 1, PSA 72.47, QED 0.45
Compound (SMILES): CN(CC1CCCCC1)[C@H]1CC[C@]2(CC1)OCCc1ccccc12
InChIKey: FCXSSMKUWDTUIH-GRGXKFILSA-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 327.51, ALogP 4.91, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC(C)(O)C(C)(Nc1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIKey: GSVWCAAXRHTWGQ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.37, ALogP 3.59, HBA 6, HBD 2, PSA 83.82, QED 0.72
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(F)cc1
InChIKey: MGFIPRDVFZZANE-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): C#CC[C@H]1CCC[C@]2(C=Cc3c(cnn3-c3ccc(F)cc3)C2)[C@H]1O
InChIKey: FBWPKNLTMPDBNN-ONGXBYRLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from GR in human IM9 cells after 6 hrs by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.41, ALogP 3.75, HBA 3, HBD 1, PSA 38.05, QED 0.85
Compound (SMILES): c1ccc(Oc2ncccc2-c2nn3cnnc3s2)cc1
InChIKey: BLSQPBGVJDBHLE-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 295.33, ALogP 3.04, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CCOC1Cc2ccccc2[C@]2(CC[C@H](NCC3CCCCC3)CC2)O1
InChIKey: LKSVIRCJQQMHGO-KFWDTITQSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 357.54, ALogP 4.93, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): CCCNc1nc(-c2cn(C)c3ncccc23)nc2cnccc12
InChIKey: DSAHVGHYBSTDHZ-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 318.38, ALogP 3.4, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): N#CC(C(=O)NCC(=O)N1CCCC1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: BKXXMDCWHCVLJV-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.5, ALogP 3.31, HBA 5, HBD 1, PSA 86.09, QED 0.71
Compound (SMILES): CC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
InChIKey: HEPQFXHMADPWQG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 439.47, ALogP 2.85, HBA 7, HBD 1, PSA 106.84, QED 0.51
Compound (SMILES): Cc1c(C(F)(F)F)nc(-c2ccc(Cl)o2)n1-c1c(Cl)cccc1Cl
InChIKey: QDGOIPBUPCANLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulated IL-17 secretion after 48 hrs by ELISA
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 395.59, ALogP 6.42, HBA 3, HBD 0, PSA 30.96, QED 0.5
Compound (SMILES): O=C(CCCOc1ccc(N2C(=O)CSC2c2ccc(Br)s2)cc1)NO
InChIKey: KTCAVWOMVSVMGH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 457.37, ALogP 3.95, HBA 6, HBD 2, PSA 78.87, QED 0.37