lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CC2CC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChIKey: NGGJWHRHXQHWAX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: D3Z7P3
Assay: Inhibition of mouse kidney glutaminase assessed as ammonia formation at 0.1 uM using glutamine as substrate by Nessler's reagent based assay relative to control
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 583.6, ALogP 4.72, HBA 9, HBD 2, PSA 131.88, QED 0.27
Compound (SMILES): Cc1nc2sc(C(=O)NC[C@@H](C)c3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F
InChIKey: WUSFNASFKWPOOP-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.53, ALogP 3.55, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S+]([O-])CC(=O)OC(C)C)cc3)n(C)c2c1
InChIKey: PPINYWZASDONAL-FCBBPLNGSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 2143 nM (pChEMBL 5.670000076293945)
Descriptors: MW 475.01, ALogP 4.69, HBA 5, HBD 1, PSA 83.39, QED 0.4
Compound (SMILES): CC1(N)CCN(c2nnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: VTTSGEFPLPXNHH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 in human KYSE520 cells assessed as inhibition of ERK phosphorylation measured after 2 hrs by AlphaScreen assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 353.26, ALogP 2.75, HBA 6, HBD 2, PSA 93.95, QED 0.86
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3ccn(CCF)n3)cc21
InChIKey: OZNOMDONKDWQAX-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 483.55, ALogP 4.76, HBA 6, HBD 2, PSA 84.97, QED 0.33
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)CCc1ccccc1)C2
InChIKey: BHBJACQYJUTQQR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 503.67, ALogP 3.41, HBA 5, HBD 2, PSA 72.88, QED 0.49
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc2nc(C(c3ccccc3)c3ccccc3)[nH]c2c1
InChIKey: XSBCCGFRLJXVPL-MRXNPFEDSA-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 385.47, ALogP 3.85, HBA 3, HBD 3, PSA 78.01, QED 0.47
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(F)cc1/C=C/[N+](=O)[O-]
InChIKey: KNOYCZUEVNMSQJ-BQYQJAHWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 297.28, ALogP 2.79, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): C[C@@H](NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2)c1cnc2ccccn12
InChIKey: JGGWMCXDSDVYJG-OAHLLOKOSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 503.66, ALogP 4.39, HBA 9, HBD 3, PSA 96.24, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc(CN)s2)c1
InChIKey: JGDJXJCJMNISJD-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 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 268.36, ALogP 1.67, HBA 5, HBD 1, PSA 73.05, QED 0.92
Compound (SMILES): Cc1ccoc1CNc1nc2ccccc2n1Cc1ccccc1
InChIKey: ABXGMDOMJQSQQC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QX29
Assay: Inhibition of mouse TRPC5 expressed in Flp-In-T-Rex-HEK293 cells assessed as reduction in rulizole-induced channel current by automated patch clamp method
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 317.39, ALogP 4.6, HBA 4, HBD 1, PSA 42.99, QED 0.58
Compound (SMILES): CNc1cc(-c2cccc(Cl)c2Cl)nc(NC(C)=O)n1
InChIKey: OPCPDLUNQUHMKH-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 311.17, ALogP 3.45, HBA 4, HBD 2, PSA 66.91, QED 0.91
Compound (SMILES): Cc1c(C(=O)N2CCn3ccnc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IKAFJLBOAWWFJD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 364.37, ALogP 0.37, HBA 8, HBD 1, PSA 106.11, QED 0.55
Compound (SMILES): NCC1=CC(=O)c2ccccc2C1=O
InChIKey: LZCBWTIQIXZAKZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 187.2, ALogP 0.95, HBA 3, HBD 1, PSA 60.16, QED 0.71
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2C)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: MCVNSJLQBIYYED-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.55, ALogP 4.55, HBA 6, HBD 2, PSA 87.46, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](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](CCCN)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: QSWXHUUZPAOGJV-DDEPXDHVSA-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 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1757.12
Compound (SMILES): CN(C)c1ccc(/C=C2/S/C(=N/c3ccc4oc(=O)ccc4c3)NC2=O)cc1
InChIKey: IGKXKYWBWJLCKO-WOJGMQOQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 391.45, ALogP 3.75, HBA 6, HBD 1, PSA 74.91, QED 0.54
Compound (SMILES): C#Cc1ccc(C)c(C(=O)NCCN2CCOCC2)c1
InChIKey: QZUFEBIJIAZNHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.35, ALogP 1.04, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: VVZAEXCBYFNLIA-MXGZSICKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-URP or human [125I[-urotensin-2 from human urotensin 2 receptor expressed in HEK293 or CHOK1 cells after 2 hrs by gamma-counting assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1075.28
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc12
InChIKey: IKVMUHKOZGZFPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 503.38, ALogP 2.87, HBA 7, HBD 0, PSA 88.65, QED 0.4
Compound (SMILES): CCc1ccccc1COc1ccccc1C(=O)Nc1cccnc1
InChIKey: YRUSTWBJNUPPQI-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 332.4, ALogP 4.48, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccco2)ccc1F
InChIKey: XBFLBCHOWLHNDV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.37, ALogP 2.71, HBA 4, HBD 2, PSA 88.41, QED 0.68
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1-c1ccc2c(=O)[nH]ccc2c1
InChIKey: NQAIQMIWEABSIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 461.55, ALogP 3.41, HBA 6, HBD 2, PSA 122.04, QED 0.48
Compound (SMILES): COc1ccncc1C(=O)Nc1ccc(C#N)cc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: REVCEICGRIRKIK-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.47, ALogP 4.54, HBA 6, HBD 1, PSA 87.48, QED 0.58
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)N1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: OEELYQLCKVBAGJ-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 531.58, ALogP 0.51, HBA 11, HBD 1, PSA 151.97, QED 0.37
Compound (SMILES): NCc1ccc(S(=O)(=O)C2CCCCC2)s1
InChIKey: YYGAAHCOPUBUEB-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 259.4, ALogP 2.31, HBA 4, HBD 1, PSA 60.16, QED 0.91
Compound (SMILES): Cc1cc(O[C@@H]2CCOC2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: ZLZMPUQDCRIDEN-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 317.32, ALogP 2.34, HBA 5, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): CCCn1nc(C(=O)N(C)C)c2c1CCC(NCCc1ccc(C(F)(F)F)cc1)C2
InChIKey: UAJVTCVZRHYCPX-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.5, ALogP 3.7, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2ccc(OCc3c(F)cccc3Cl)cc21
InChIKey: CHMUJIGPMFODBS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.89, ALogP 5.83, HBA 3, HBD 0, PSA 46.61, QED 0.43
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2F)c(=O)c2c(C)csc21
InChIKey: NFUOQNBBRRZTBV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 362.43, ALogP 2.56, HBA 6, HBD 0, PSA 53.23, QED 0.68
Compound (SMILES): COc1cc(OCCN)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl
InChIKey: IREIXZBSNRAZAT-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 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 506.03, ALogP 2.62, HBA 8, HBD 1, PSA 102.4, QED 0.5
Compound (SMILES): CCCNCC(F)(P(=O)(O)O)P(=O)(O)O
InChIKey: BKRVIIZONNQXSZ-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 mins measured by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 265.11, ALogP -0.04, HBA 3, HBD 5, PSA 127.09, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C(=O)O)C(C)C)C[C@H](NCc2ccc(Sc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: OWDMTIWHCGHOFE-MIPYOGIXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 by using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 581.78, ALogP 4.93, HBA 6, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): Nc1n[nH]c2ccc(C(=O)Nc3ccccc3Cl)cc12
InChIKey: GQHZTWZYZYVKGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 286.72, ALogP 3.05, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): CC(Oc1ccc(Oc2ccc(F)cc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1
InChIKey: MERVXKCDPWAYRT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.44, ALogP 4.01, HBA 8, HBD 1, PSA 116.43, QED 0.4
Compound (SMILES): C#CCNCc1ccc(Br)cc1
InChIKey: KQCOTFKKXIPUKC-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 224.1, ALogP 2.17, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cc1
InChIKey: FLKMCUCHEIMTPR-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.46, ALogP 1.28, HBA 5, HBD 2, PSA 126.22, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)c2coc3ccccc3c2=O)c1C
InChIKey: ZMJDOQSBDCIKDZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): Oc1c(OC2CCCC2)cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc1OC1CCCC1
InChIKey: NVRQURNXPKXDPL-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 486.64, ALogP 7.82, HBA 5, HBD 2, PSA 67.37, QED 0.28
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/CN)C(C)(C)CC(O)C1
InChIKey: USENAIFUGPTHIQ-LYEPCHNZSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-retinol production pre-incubated at room temperature for 5 mins before all-trans-retinol addition and further incubated for 15 mins to 2 hrs in presence of CRALBP by normal phase HPLC analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 327.51, ALogP 5, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): O=C(O)c1ccc(-n2nc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIKey: GVWQZVAMODQAFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 411.24, ALogP 5.26, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: NCZADJHNNDNMNV-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 451.89, ALogP 5.15, HBA 5, HBD 3, PSA 108.39, QED 0.39
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)c2cccc(C#N)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: UASNZBWJBFFEQX-KCHLEUMXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 733.67, ALogP 3.93, HBA 7, HBD 4, PSA 166.49, QED 0.14
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc5ccc(F)c(F)c5)NC(=O)Nc5ccc6c(CN7CCCC7)nn(Cc7c(Cl)cccc7Cl)c6c5)C(=O)NCc5ccccc5)nn4)CC3(C)C)nc12
InChIKey: NDOSSVSVYPBESY-PZMJSKFESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human MDA-MB-231 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization preincubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 2448.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: IIBXFUOKWUWBBF-JHKJEGEHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 3360.72
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4c(Cl)ccc(O)c43)c2)CC1
InChIKey: UTFSGCQBMRAROW-PTGBLXJZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 462.96, ALogP 2.06, HBA 6, HBD 2, PSA 102.31, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)ccn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: HBDVCJKUKSIAMC-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 394.4, ALogP 2.77, HBA 4, HBD 1, PSA 70.99, QED 0.85
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)c(C(F)(F)F)c3)c(C(F)(F)F)nn12
InChIKey: WWEBQTWFOKOOJY-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 502.76, ALogP 5.96, HBA 5, HBD 1, PSA 93.3, QED 0.21
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn(CCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12
InChIKey: PRPJLTBJAUNPBJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 716.79, ALogP 7.99, HBA 10, HBD 0, PSA 112.83, QED 0.11
Compound (SMILES): CC(C)C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIKey: YGDFRPOOGOLAKC-AREMUKBSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human full length GCGR transfected in HEK293 cells assessed as reduction in glucagon-induced cAMP response by LANCE TR-FRET assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 523.56, ALogP 6.56, HBA 4, HBD 2, PSA 84.22, QED 0.26
Compound (SMILES): O=C(OC1C[N+]2(CCc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: CRNAGJOXJZUMJM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 442.58, ALogP 4.32, HBA 3, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): C/C(=C1/c2ccc(Cc3c(C4CC4)nc4c5c(ccn34)OCC5)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
InChIKey: PAFUDXKNRRZNLK-JVWAILMASA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 536.56, ALogP 5.42, HBA 7, HBD 1, PSA 94.65, QED 0.33
Compound (SMILES): Cl.NCc1ncc(S(=O)(=O)c2cccc(-c3ccccc3)c2)s1
InChIKey: FHZUCHBIMYPQJJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.43, ALogP 3.1, HBA 5, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(C)(=O)=O)cc3)cc2/C=C2\SC(=O)NC2=O)cc1
InChIKey: QMLNQRLUDCAFIQ-WQRHYEAKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by EIA
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 455.52, ALogP 3.28, HBA 8, HBD 1, PSA 107.36, QED 0.59
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc5c(c4)NC(=O)CO5)ccc3s1)CCNC2
InChIKey: XGZPCFULJFMNLV-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 563.71, ALogP 4.23, HBA 9, HBD 4, PSA 113.61, QED 0.23
Compound (SMILES): Nc1ncnc2c1c(-c1nccs1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: KMKCZGVMUZGMLA-FITJORAGSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 429.44, ALogP -1.63, HBA 13, HBD 4, PSA 201.59, QED 0.36
Compound (SMILES): CCN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)CCC1=O
InChIKey: YHFWTSSIJVEGJY-FQEVSTJZSA-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 532.59, ALogP 4.36, HBA 5, HBD 2, PSA 87.46, QED 0.37
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(O)c2)c1
InChIKey: MITSDCLNCQWMIN-HXUWFJFHSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.5, ALogP 2.91, HBA 5, HBD 4, PSA 118.97, QED 0.14
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cc(OC)ccc2OC)c1
InChIKey: PYFYRRXMSMXLIT-HXUWFJFHSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.55, ALogP 3.22, HBA 6, HBD 3, PSA 117.2, QED 0.13
Compound (SMILES): Cc1c(C(=O)N2CCC(C(O)(C(F)(F)F)C(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: FMKTUIIMHGTWFZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 493.41, ALogP 2.46, HBA 6, HBD 2, PSA 104.11, QED 0.64
Compound (SMILES): CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
InChIKey: FNGNFKLDKUCGLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 574.01, ALogP 4.47, HBA 8, HBD 2, PSA 106.17, QED 0.33
Compound (SMILES): CCCCCn1c(=O)sc2cc(C(=O)C3CCCC3)ccc21
InChIKey: LXNCGNNFSDUZSP-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 317.45, ALogP 4.63, HBA 4, HBD 0, PSA 39.07, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C(=O)O)c1=O
InChIKey: KHLOLWFTVYQPED-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged DPP8 expressed in Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.45, ALogP 0.71, HBA 7, HBD 2, PSA 110.56, QED 0.72
Compound (SMILES): C=CC(=O)N1CC(CCc2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)C1
InChIKey: XESRCQBTXDNFSV-INIZCTEOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal His-tagged IDH1 R132C mutant (unknown origin) expressed in Escherichia coli using alpha-KG as substrate assessed as decrease in D-2-HG production after 90 mins by quadrupole mass spectrometry
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 435.53, ALogP 3.7, HBA 6, HBD 1, PSA 87.66, QED 0.64
Compound (SMILES): CN(C)c1ccc(-c2cncc(/C=C3\SC(=N)NC3=O)c2)cc1
InChIKey: MFZLMACKJGFEJM-NVNXTCNLSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of GST-tagged recombinant PI5P4Kbeta (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.41, ALogP 2.95, HBA 5, HBD 2, PSA 69.08, QED 0.85
Compound (SMILES): COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(C2=CCCC2)s1
InChIKey: VJFKSXHAFLCLLP-CALCHBBNSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by biolayer interferometry
Measurement: Kd = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 522.65, ALogP 5.44, HBA 8, HBD 3, PSA 91.41, QED 0.38
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCCc3nc4ccccc4[nH]3)cc1)C2=O
InChIKey: QDZDHZKATXAMLS-JCMHNJIXSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.5, ALogP 3.64, HBA 5, HBD 3, PSA 127.17, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: ITBFUPXYZRTBGZ-WPIPPELCSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate after 30 mins by fluorophotometric method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1621.93
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccc(C(F)(F)F)n2)C1=O
InChIKey: MNWMAFFICUVGRW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 433.47, ALogP 3.93, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): COc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)cc1-c1cnn(C)c1
InChIKey: QQUMGYBAAANUTG-HNNXBMFYSA-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 would 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 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 379.46, ALogP 2.21, HBA 6, HBD 0, PSA 74.39, QED 0.74
Compound (SMILES): CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(C)nc(N)nc21
InChIKey: JWOWVKFLHKSOPE-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.39, ALogP 2.91, HBA 8, HBD 2, PSA 121.67, QED 0.59
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccccc2)n1
InChIKey: YRDIBDAUNOEDFR-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.49, ALogP 2.6, HBA 5, HBD 3, PSA 111.63, QED 0.16
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC
InChIKey: OPELYZQWTVKOJN-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 549.69, ALogP 3.04, HBA 9, HBD 2, PSA 119.45, QED 0.41
Compound (SMILES): O=c1cc(NCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1
InChIKey: VWPAFPKFJXSGFM-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 400.48, ALogP 3.58, HBA 6, HBD 1, PSA 61.61, QED 0.52
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)NC(=O)c3cccc(Cl)c3Cl)cc2)n1
InChIKey: QBSIXQQFPWMBLS-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 494.36, ALogP 4.16, HBA 6, HBD 3, PSA 130.15, QED 0.49
Compound (SMILES): COc1ccc(-c2c(C)nn(-c3ccc(CN)cc3)c2C)cc1
InChIKey: ALGIVVJCDLGKII-UHFFFAOYSA-N
Target: Acid-sensing ion channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q925H0
Assay: Inhibition of pH 5.5-stimulated mouse ASIC2a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 307.4, ALogP 3.62, HBA 4, HBD 1, PSA 53.07, QED 0.8
Compound (SMILES): FC(F)(F)c1cccc(Cc2cc3c(nn2)CCNCC3)c1
InChIKey: WPJRCZGBYFSZNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 307.32, ALogP 2.77, HBA 3, HBD 1, PSA 37.81, QED 0.93
Compound (SMILES): Nc1cc(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)c2oc(-c3ccccc3)nc2c1
InChIKey: XNRZJPQTMQZBCE-SFHVURJKSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Inhibition of [14C]-L-leucine uptake at LAT1 in human HT-29 cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 472.33, ALogP 4.92, HBA 6, HBD 3, PSA 124.6, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCn2c(=O)n3c4c(cccc42)CCC3)CC1
InChIKey: HKOFHLGKVUBWFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OHDPAT from recombinant human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 448.61, ALogP 4.14, HBA 6, HBD 0, PSA 42.64, QED 0.46
Compound (SMILES): CCC(=O)N[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F
InChIKey: BKFNRYCNSLJHDB-UTONKHPSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of 3 nM [3H]Nalpha-methylhistamine from human H3R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 305.43, ALogP 2.04, HBA 5, HBD 2, PSA 70.15, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1
InChIKey: AYOCHHJBZWKCSC-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 550.43, ALogP 3.67, HBA 8, HBD 6, PSA 191.2, QED 0.18
Compound (SMILES): CN[C@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2Cl)C1
InChIKey: LVJCIECXNXBMIJ-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444, ALogP 3.61, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccc(O)cc2)=N/O)cc1
InChIKey: QMMJSZNDYYVMMB-NBVRZTHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 349.37, ALogP 1.05, HBA 6, HBD 4, PSA 142.08, QED 0.36
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N(C)C)c2C)n1
InChIKey: OVIRRLKWCWOKQU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.29, ALogP 0.27, HBA 5, HBD 1, PSA 83.88, QED 0.84
Compound (SMILES): COc1ccc(-n2c(COCCF)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1
InChIKey: NDIURTOKKQLXTG-FPTDNZKUSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin V1B receptor expressed in HEK293 cells assessed as decrease in vasopressin-stimulated calcium flux measured after 10 mins by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 24540 nM (pChEMBL 4.610000133514404)
Descriptors: MW 461.9, ALogP 3.73, HBA 7, HBD 0, PSA 65.3, QED 0.48
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccccc1-c1nnc(S)o1
InChIKey: AYEJGGHTKVRWMX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 347.42, ALogP 2.5, HBA 6, HBD 2, PSA 85.09, QED 0.69
Compound (SMILES): Cc1c(C(=O)N2CCCC2(C)C)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: IPZBTQJUQQPCLJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: NAIYZJSIJREIKA-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.61, ALogP 1.25, HBA 11, HBD 1, PSA 122.83, QED 0.51
Compound (SMILES): CN(C)C(=O)CCNc1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIKey: NRDZOWINXSSAGN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced pore formation incubated for 20 mins followed by stimulation with BzATP for 30 mins by YO-PRO dye based fluorescence plate reader method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.93, ALogP 4.33, HBA 4, HBD 2, PSA 74.33, QED 0.66
Compound (SMILES): COc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIKey: VCITXXCATLNLDE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 430.51, ALogP 2.93, HBA 7, HBD 1, PSA 88.93, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccoc1
InChIKey: GXJDMPRJLZBMRV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.59, ALogP 5.1, HBA 8, HBD 3, PSA 98.56, QED 0.29