lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1ccc2c(=O)[nH]c(-n3ncc(C(=O)N4CC5(C4)CC(F)(F)C5)c3C)nc21
InChIKey: COXGJPKSEAZCDS-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.41, ALogP 2.11, HBA 6, HBD 1, PSA 88.81, QED 0.73
Compound (SMILES): Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4ccncc4)c23)c1
InChIKey: JYOOIMSFIFWTGN-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 479.54, ALogP 4.97, HBA 8, HBD 3, PSA 114.21, QED 0.29
Compound (SMILES): OCCN(CCO)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: PYPRDWVJNSDRQC-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Fluorescence Polarization Assay: The competition binding assay was performed in a 384-well plate format and in 20 μl reactions. Serial dilutions (0.001-100 μM) of a test compound were incubated with CaM in the presence of 16B05 at room temperature for 30 min. The final binding reagent contained 50 nM of CaM and 5 nM of 16B05 in the assay buffer (50 mM HEPES pH 7.5, 0.01% (w/v) Triton X-100 and 100 μM CaCl2). Each plate contained two types of control wells, containing either 5 nM fluorescent probe bound to 50 nM CaM (bound state, maximum read) or 5 nM unbound probe alone (free state, minimum read) in the assay buffer. Reference compounds Trifluoperazine (CP-Chengdu, Barcode 20008599), A-3 hydrochloride (Sigma, Cat. No. A1980), and A-7 (Tocris Bioscience, Cat. No. 0378) were also included. Upon completion of the incubation, fluorescence polarization degrees (excitation at 531 nm, emission at 595 nm) were measured on the EnVision Microplate Reader (PerkinElmer). Data analysis was performed according to Audran et al., Biochim Biophys Acta. 1833 (2013) 1720-1731. Fluorescence decay was plotted against log concentration of the compound and half maximal inhibitory concentration (IC50) was calculated by XLfit version 4.3.1 (ID Business Solutions) with a 4-parameter logistic model or sigmoidal dose-response model.
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 412.48, ALogP 3.98, HBA 5, HBD 2, PSA 46.94, QED 0.69
Compound (SMILES): C[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: JLDGDSNQAUZZKE-NGWPRWDKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from recombinant mouse adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 465.56, ALogP 3.18, HBA 7, HBD 3, PSA 96.09, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)C2CCN(C(=O)c3cccc(O)c3)CC2)cc1
InChIKey: FJJSZYUSIGRTGO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 323.39, ALogP 3.44, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2C(=O)N(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)S(=O)(=O)c3cc(F)ccc32)cc1
InChIKey: NLBHSFORFYUATN-UWXQCODUSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 NL4-3 capsid protein monomer by SPR analysis
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 864.95, ALogP 4.55, HBA 9, HBD 2, PSA 174.97, QED 0.14
Compound (SMILES): COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4ccccc4F)s3)cc2)o1
InChIKey: SXGHDUYUUQKRHB-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase pre-incubated for 30 mins before p-nitrophenyl-beta-D-glucuronide substrate addition by spectrophotometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 446.46, ALogP 5.44, HBA 8, HBD 1, PSA 94.16, QED 0.38
Compound (SMILES): O=C1CC(Cl)C(=O)c2ccccc21
InChIKey: YFPSHVXMVUFALO-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 194.62, ALogP 2.06, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: MWLLGEVAEDIFRC-GOTSBHOMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using Tos-Gly-Pro-Arg-AMCA-TFA as a substrate incubated for 40 secs and measured every 15 secs interval for 20 times by fluorescence based Dixon plot analysis
Measurement: Ki = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 578.14, ALogP 1.16, HBA 6, HBD 6, PSA 183.5, QED 0.12
Compound (SMILES): CC(NC/N=C/c1ccc(C(N)=O)c(F)c1)c1ccc2ncccc2c1
InChIKey: IERQRQDIOPASON-FOKLQQMPSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 350.4, ALogP 3.2, HBA 4, HBD 2, PSA 80.37, QED 0.67
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: CHTFYCULEQJHTJ-LYNVORDFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1899.23
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(Cl)cc(Cl)c2)ccc1OCc1nc2ccccc2s1
InChIKey: RFCWVWJZLAAPQL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 458.37, ALogP 7.13, HBA 4, HBD 2, PSA 63.25, QED 0.33
Compound (SMILES): O=C(O)c1ccc(-n2cc(CO)nn2)cc1
InChIKey: OWBNSLNEXWGHDW-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS2 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 219.2, ALogP 0.46, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): COc1cc(OC)c(-c2cn3cnc(N)cc3n2)cc1Cl
InChIKey: BQWZBVMDGFPFIX-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 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 304.74, ALogP 2.65, HBA 6, HBD 1, PSA 74.67, QED 0.8
Compound (SMILES): Clc1cccc(CC2(COc3cncc(-c4ccccc4)c3)CCCNC2)c1
InChIKey: IKMWWMBQHUKCEK-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki > 67.7 nM (pChEMBL 7.169000148773193)
Descriptors: MW 392.93, ALogP 5.39, HBA 3, HBD 1, PSA 34.15, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(N6CCN(S(=O)(=O)c7ccc(C)cc7)CC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: QZJQUUHQKXHSEF-GQGKZFSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 499.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 695.93, ALogP 5.91, HBA 7, HBD 0, PSA 71.55, QED 0.29
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1cccc([N+](=O)[O-])c1
InChIKey: VXTSHYIRMLEKQO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 4.86, HBA 3, HBD 1, PSA 79.24, QED 0.4
Compound (SMILES): COc1ccc(-c2c(Nc3ccncn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: IFPVXMZPMCYYQL-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 486.54, ALogP 5.57, HBA 7, HBD 2, PSA 97.2, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)c1
InChIKey: UFPRYTKWUGEXEG-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.47, ALogP 3.5, HBA 5, HBD 1, PSA 81.06, QED 0.53
Compound (SMILES): COc1ccc(-c2c(Cc3ccccc3)nn3c(=O)cc(-c4ccc([N+](=O)[O-])cc4)[nH]c23)cc1
InChIKey: WNUWOKDTPXBDST-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 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 452.47, ALogP 4.86, HBA 6, HBD 1, PSA 102.53, QED 0.29
Compound (SMILES): Cc1c(N2CCNC(c3ccccc3)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: ADEOHPQTUJXQAG-QBHOUYDASA-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 > 100 nM (pChEMBL 7)
Descriptors: MW 531.61, ALogP 3.5, HBA 7, HBD 2, PSA 85.29, QED 0.38
Compound (SMILES): CCn1c(C(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC)cc21
InChIKey: CYTVNEVRKFGDLN-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 4.6, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(O)C(F)(F)F)c3cc(N)ccc23)c1
InChIKey: UJBGQIJGSOJLQP-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 4.699999809265137)
Descriptors: MW 393.43, ALogP 3.84, HBA 4, HBD 3, PSA 77.2, QED 0.45
Compound (SMILES): COC[C@H]1CN(c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C(=O)S1
InChIKey: KHLGEGIGHIBDFZ-SKCRNORWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells in at -80 mV holding potential by automated Qpatch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 533.54, ALogP 1.55, HBA 10, HBD 2, PSA 143.31, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: DBRBZVDPIWOVAV-RJISSDALSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2455.12
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccccc2Br)n(C)c1=O
InChIKey: MDYVXCSNQGWJHO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.3, ALogP 2, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): Oc1cccc(-c2nccc(N3CCOCC3)n2)c1
InChIKey: NFNXOVKOYQRDBJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 257.29, ALogP 1.69, HBA 5, HBD 1, PSA 58.48, QED 0.89
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CNc3cc(F)ccc3OC)nn2)[C@H]1NC(C)=O
InChIKey: FHFYSEZPSIBZEM-MDNUFGMLSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 489.55, ALogP 3.07, HBA 8, HBD 3, PSA 127.6, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: BHACHSPUZLQUAM-LUQQSYEESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1016.08
Compound (SMILES): CC(=O)Nc1ncc(CN2CC[C@]3(CCN(c4cc(C)nc(C)c4)C3)C2)s1
InChIKey: IXQVLWJKRQGPGL-FQEVSTJZSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human full length OGA using FM-GlcNAc as substrate preincubated for 60 mins followed by substrate addition and measured after 6 hrs by fluorescence assay
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 385.54, ALogP 3.22, HBA 6, HBD 1, PSA 61.36, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc3[nH]ncc23)cc1
InChIKey: RPPVLONIDSASAJ-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 293.37, ALogP 4.11, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2[nH]ccc2c1
InChIKey: MQJUOGFNYUORBD-VQHVLOKHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 392.46, ALogP 5.04, HBA 2, HBD 3, PSA 73.57, QED 0.37
Compound (SMILES): C#CCSc1nc(Sc2nc[nH]n2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: CEFLGOUAAOWJSF-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 1217.9 nM (pChEMBL 5.909999847412109)
Descriptors: MW 440.51, ALogP 3.04, HBA 10, HBD 1, PSA 118.83, QED 0.24
Compound (SMILES): CCCN1C(=O)N(C2CCCCC2)C(=O)C1CCC(=O)Nc1ccc(C(=O)NO)cc1
InChIKey: QHAUBCUDBDUGDO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 430.51, ALogP 2.9, HBA 5, HBD 3, PSA 119.05, QED 0.33
Compound (SMILES): COc1c(C(=O)Nc2ccc(C#N)nc2N2CCC(Oc3ccc(F)cc3F)CC2)cnn1C
InChIKey: CFWMIONBVWEMII-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.46, ALogP 3.27, HBA 8, HBD 1, PSA 105.3, QED 0.59
Compound (SMILES): O=C(Cc1ccncc1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: ADXRHXZIAQWYPA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 402.5, ALogP 3.08, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): COCc1nc2c(Cl)cccn2c1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: ZIUZEZVWWPZBBQ-MFKUBSTISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of chimeric GAL4-fused human PPARgamma transfected in HEK293EBNA cells measured at 24 hrs after drug treatment by steady-Glo luciferase assay reagent based luminescence assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 532.96, ALogP 5.41, HBA 7, HBD 1, PSA 94.65, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccn2)s1)C(=O)O
InChIKey: JMCWYUHSKMIRKD-DIMJTDRSSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 451.55, ALogP 2.77, HBA 5, HBD 5, PSA 141.19, QED 0.18
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C#N)cc1
InChIKey: KKRLVJIGAYOHHA-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 330.39, ALogP 3.45, HBA 4, HBD 1, PSA 70.71, QED 0.8
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCC1
InChIKey: FOBOXOHWDKQRAH-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 437.67, ALogP 2.06, HBA 5, HBD 5, PSA 108.28, QED 0.22
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(N3CCNCC3)c(Cl)c2)sc2ncc(Cl)cc12
InChIKey: ZEJSVTIBPWBEHA-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 450.4, ALogP 3.57, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccn2nccc2c1)c1ccccc1
InChIKey: DYMOFISOXSEHAU-JMTCQOQWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.47, ALogP 5.8, HBA 3, HBD 1, PSA 54.6, QED 0.33
Compound (SMILES): CC(C)(C)Nc1nc(-c2cc(Cl)ncc2C(F)(F)F)nc2cnccc12
InChIKey: CWHJYWBPKDUCHD-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 > 833 nM (pChEMBL 6.078999996185303)
Descriptors: MW 381.79, ALogP 4.97, HBA 5, HBD 1, PSA 63.59, QED 0.63
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NSHWMFUZUABTHF-ROPHLPQBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 497.69, ALogP 5.64, HBA 4, HBD 4, PSA 95.83, QED 0.19
Compound (SMILES): Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIKey: HLQHDGIQQJCIND-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.49, ALogP 2.78, HBA 8, HBD 1, PSA 99.63, QED 0.4
Compound (SMILES): C[C@@H](Oc1cc(-c2ccn(CCN(C)C)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: NFAGZVGAXFNBPX-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated with enzyme and substrate for 5 mins followed by ATP addition followed by further incubation for 30 mins by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 465.36, ALogP 4.64, HBA 6, HBD 1, PSA 73.38, QED 0.52
Compound (SMILES): C#Cc1cccc(N(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1
InChIKey: ZGWDIOLTZFTXOA-KBPBESRZSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Competitive inhibition of human Glyoxalase-1 using GSH and MGO as substrate
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.47, ALogP -0.41, HBA 8, HBD 6, PSA 199.36, QED 0.14
Compound (SMILES): CCCOc1ccc(NC(=O)CC)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: QEEQVUIYRDSYOJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 357.45, ALogP 3.7, HBA 4, HBD 2, PSA 84.08, QED 0.75
Compound (SMILES): O=S(=O)(Nc1cc(Cl)cnc1O)c1cc(Cl)sc1Cl
InChIKey: VVVWFUDYRQSLFQ-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 359.64, ALogP 3.61, HBA 5, HBD 2, PSA 79.29, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: ORYFWXRBBYQBBO-FARJESCNSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1619.85
Compound (SMILES): CC(=O)NCCN(CC1CCCCC1)C(=O)c1nn(C)c2c1COc1ccc(Cl)cc1-2
InChIKey: BIPJSWDGVJGWPM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 444.96, ALogP 3.79, HBA 5, HBD 1, PSA 76.46, QED 0.73
Compound (SMILES): COc1cccc(-c2csc(N3N=C(c4ccccc4)CC3c3ccccc3O)n2)c1
InChIKey: KAKHSJXVXRUANP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 427.53, ALogP 5.88, HBA 6, HBD 1, PSA 57.95, QED 0.43
Compound (SMILES): COc1ccccc1C(=O)N1CCN(C(=O)c2ccc(C(=O)O)c(-n3c(C)ccc3C)c2)CC1
InChIKey: CGTSFVWDTDJTCS-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.52, ALogP 3.4, HBA 5, HBD 1, PSA 92.08, QED 0.63
Compound (SMILES): COc1cc(OC)c(NC(=O)N2CCn3cccc3C2C)cc1Cl
InChIKey: CMRSOQYRRMBZRG-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 12880 nM (pChEMBL 4.889999866485596)
Descriptors: MW 349.82, ALogP 3.77, HBA 4, HBD 1, PSA 55.73, QED 0.92
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c3nc4ccccc4s3)CC2)c(C)c1.O=C(O)C(F)(F)F
InChIKey: HJAOBTNORKAMNI-WMXJXTQLSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 713.93, ALogP 4.15, HBA 9, HBD 5, PSA 196.67, QED 0.07
Compound (SMILES): NCc1ncc(-c2cccc(-c3ccccc3)c2)s1
InChIKey: UCQLTKKWWGIRBZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 1596 nM (pChEMBL 5.800000190734863)
Descriptors: MW 266.37, ALogP 3.94, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): CCNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: CCRMXUXRFLBUQY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.41, ALogP 2.95, HBA 6, HBD 4, PSA 122.03, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIKey: YQZYDIMIBHSMER-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.52, ALogP 3.18, HBA 7, HBD 1, PSA 107.67, QED 0.52
Compound (SMILES): CC(C)(C)NC(=O)N1CC(Cn2nc(C(=O)Nc3ccc(-c4ccc(=O)[nH]n4)c(Cl)c3)c3ccccc32)C1
InChIKey: VKTHNGMMHIFEOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 534.02, ALogP 4.13, HBA 6, HBD 3, PSA 125.01, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: GGEUTORIYDCVLP-OIKNWBADSA-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 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1587.72
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ccn(-c4ccccc4)c(=O)c3)c(O)cc2Br)C1=O
InChIKey: VSCGLWMNTKWISS-JAIQZWGSSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 513.37, ALogP 4.55, HBA 7, HBD 1, PSA 88.84, QED 0.5
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)NCc2ccccc2)n1
InChIKey: GSFBXBSFIZFBSP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 481.56, ALogP 3.88, HBA 7, HBD 3, PSA 113.83, QED 0.33
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1OC(=O)N(C)C
InChIKey: KBHTVDUGVJPAID-FQLPYIGMSA-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 (121 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 853.84, ALogP 3.14, HBA 13, HBD 6, PSA 297.72, QED 0.03
Compound (SMILES): O=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(C(=O)Nc2ccccc2)c1
InChIKey: SOBDVLDCDDAMEN-LGUFXXKBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.87, ALogP 4.38, HBA 4, HBD 3, PSA 90.79, QED 0.55
Compound (SMILES): CC(C)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: DFOJFCIRONXXGF-VKDVJWJTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In Vitro V2 Receptor Assay: Agonist activity of compounds on the human V2 receptor (h V2R) was determined in a transcriptional reporter gene assay by transiently transfecting an h V2 receptor expression DNA into HEK-293 (human embryonic kidney 293 cell line) cells in concert with a reporter DNA containing intracellular calcium responsive promoter elements regulating expression of firefly luciferase. See Boss, V., Talpade, D. J., Murphy, T. J. J. Biol. Chem. 1996, May 3; 271(18), 10429-10432 for further guidance on this assay. Cells were exposed to serial dilutions of compounds diluted 10-fold per dose for 5 h, followed by lysis of cells, determination of luciferase activity, and determination of compound efficacies and EC50 values through non-linear regression. Desmopressin (dDAVP) was used as an internal control in each experiment.
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1039.7
Compound (SMILES): COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc(Cl)c2F)c2ncccc2F)nc(OC)n1
InChIKey: VRRUOTAOJPJOKB-FQEVSTJZSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human HeLa cells assessed as reduction in H3K79 dimethylation measured after 72 hrs by ELISA
Measurement: ED50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 562.99, ALogP 4.56, HBA 10, HBD 2, PSA 128.22, QED 0.3
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C2CCNC2)CC1)c1cc(C2CC2)on1
InChIKey: IJTDTVNACBJFLS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 368.46, ALogP 0.44, HBA 6, HBD 2, PSA 104.54, QED 0.78
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccco1
InChIKey: LZBOBIXSMDCUFY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.4, ALogP 3.64, HBA 7, HBD 1, PSA 116.7, QED 0.54
Compound (SMILES): CNS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1
InChIKey: NTDLGAZIJGVCRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant N-HA--tagged carbonic anhydrase 12 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 303.34, ALogP 2.94, HBA 4, HBD 1, PSA 68.54, QED 0.8
Compound (SMILES): COc1cc(OC(F)(F)F)cc([C@H](OC)C(=O)Nc2nnc(N[C@@H]3CCN(c4cccnn4)C3)s2)c1
InChIKey: ZFCXIZUETUNJKI-DYVFJYSZSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA (63 to 669 residues) preincubated for 15 mins using 50 mM glutamine as substrate by resorufin dye based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 525.51, ALogP 3.25, HBA 11, HBD 2, PSA 123.62, QED 0.43
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: GODRNGSVIZIHOY-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 354.8, ALogP 3.63, HBA 5, HBD 2, PSA 90.8, QED 0.75
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](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=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](Cc1ccc(O)cc1)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)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XMYXVLTZZSGVJP-XMYMXUETSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 3784.24
Compound (SMILES): c1ccc2c(c1)Cn1cncc1-2
InChIKey: PNYPJSJTDDEXRR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 156.19, ALogP 1.91, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): COC(=O)c1ccc(CNC(=O)Cc2ccc(Oc3nc4ccccc4s3)cc2F)cc1
InChIKey: MRSGPQKZCLEELG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of (His)6 tagged human recombinant LTA4H expressed in Escherichia coli BL21(DE3) using non-fluorescent L-arginine-7-amino-4-methylcoumarine as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.49, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.41
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(F)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: KAGSDWWNIIETDK-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 613.63, ALogP 4.69, HBA 7, HBD 1, PSA 76.5, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(Cl)cc2)C[C@H](NCc2ccc(SC)cc2)[C@H]1NC(C)=O
InChIKey: XCPPLRDDORXNCN-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.16, ALogP 5.25, HBA 5, HBD 3, PSA 79.46, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RSJXDEAMGGTCOH-JQJHLDHWSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 3294.55
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1ccccc1
InChIKey: DTLIDYQJLOBQPK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.52, ALogP 4.86, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): CN1CCc2ccc(OCCCN3CCOCC3)cc2C1=O
InChIKey: IXCLZFQGAKYLQZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]-mepyramine from histamine H1 receptor in guinea pig cerebellum homogenates incubated for 60 mins by Cheng and Prusoff equation analysis by scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 304.39, ALogP 1.42, HBA 4, HBD 0, PSA 42.01, QED 0.77
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](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=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)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WVZOVKXSKLJEMQ-YBDGFBTASA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 3742.24
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OCOP(=O)(O)O
InChIKey: WRCWXUQRSGZPNQ-BAGYTPMASA-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 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 772.65, ALogP 1.3, HBA 12, HBD 8, PSA 317.87, QED 0.02
Compound (SMILES): Fc1ccc(COc2cccc(-c3cn(C4CN5CCC4CC5)nn3)c2)cc1
InChIKey: KBCGDBMDBJDDGG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 378.45, ALogP 3.93, HBA 5, HBD 0, PSA 43.18, QED 0.67
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CCCC(C)(C)C2)cc1
InChIKey: NPIGORSEVGAOPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 317.52, ALogP 5.27, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIKey: UGDNJOZZYFGNIL-VMTBQTDASA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 468.48, ALogP 5.63, HBA 5, HBD 2, PSA 90.13, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)cc2)CC1
InChIKey: XIZUPZJXAGWJEG-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 478.51, ALogP 7.66, HBA 2, HBD 2, PSA 65.98, QED 0.31
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)N3c4ccccc4CCc4ccccc43)n(-c3ccccc3)n2)cc1C
InChIKey: ZFGJKGPMONGQDN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 586.76, ALogP 7.6, HBA 5, HBD 1, PSA 67.23, QED 0.21