lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NCc2cccs2)cc1Cl
InChIKey: GTAFUBDGBLSUOX-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Binding affinity to mitoNEET (unknown origin) by fluorescence based assay
Measurement: IC50 = 74220 nM (pChEMBL 4.130000114440918)
Descriptors: MW 346.82, ALogP 2.36, HBA 5, HBD 3, PSA 109.49, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)-c1c(=O)[n-]c(SCc3ccccc3)n[n+]1C(c1ccc(Cl)cc1)N2
InChIKey: YRPSPYXUDFERHU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Uncompetitive inhibition of recombinant West Nile virus NS2B-NS3 protease using Pyr-RTKR-AMC as substrate assessed as inhibition constant preincubated for 15 mins followed by substrate addition
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 446.96, ALogP 4.58, HBA 4, HBD 1, PSA 59.97, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)Cc2ccc(cc2)OCCSC[C@@H](C(=O)NCC(=O)O)NC1=O
InChIKey: VSAKNEQOIGSEFP-RASBGUIFSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length human wild-type NNMT assessed as formation of MNA at 0.5 uM using nicotinamide as substrate and SAM as cofactor preincubated for 10 mins followed by substrate addition and measured after 40 mins by by HILIC-MS analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 2098.68
Compound (SMILES): FC(F)Oc1ccc(Nc2nncc(-n3c(C4CC4)nc4ccccc43)n2)cc1
InChIKey: JPTIEXUBDPKSMC-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.39, ALogP 4.43, HBA 7, HBD 1, PSA 77.75, QED 0.52
Compound (SMILES): CP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3csc(Cl)c3)C2=O)c(F)c1F
InChIKey: XWNJTDIYWWQMSG-MRXNPFEDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 523.93, ALogP 5.52, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCN4CCOCC4)cc3o2)cc1
InChIKey: AXGABLVKANFJCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.43, ALogP 3.18, HBA 6, HBD 0, PSA 61.14, QED 0.65
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
InChIKey: JSVQSOCCWRHOES-KKLWWLSJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of human recombinant ADAM8 using PepDAB13 as substrate preincubated with enzyme for 45 mins followed by substrate addition and measured for 6 hrs by fluorometric assay
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 1128.51
Compound (SMILES): COc1ccc(C(=O)c2nc3c(c(-c4ccccc4)c2N)c(=O)oc2ccccc23)cc1
InChIKey: UHURYCZIGJYZPP-UHFFFAOYSA-N
Target: Muscleblind-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR56
Assay: Binding affinity to MBNL1 (unknown origin)
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 422.44, ALogP 4.83, HBA 6, HBD 1, PSA 95.42, QED 0.25
Compound (SMILES): O=c1[nH]c2c(c(=O)[nH]1)C(c1cccs1)c1[nH]c(=S)n(-c3ccccc3)c(=O)c1O2
InChIKey: MGJLWOCWCAWSTA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hrs by colorimetric analysis
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 424.46, ALogP 2.62, HBA 7, HBD 3, PSA 112.74, QED 0.38
Compound (SMILES): COc1cc(Cl)c2c(c1)n(Cc1cccnc1)c(=O)c1cncn12
InChIKey: GDSKAAMFSMUYMJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.77, ALogP 2.75, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(F)cc1
InChIKey: SYJJZHKRFNUDPN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A by spectrofluorimetric analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 327.43, ALogP 3.79, HBA 2, HBD 1, PSA 27.63, QED 0.85
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1
InChIKey: WEPRZIVGMJVDIO-LFYBBSHMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 331.21, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): Cc1ccc(-c2ccncc2)c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c1
InChIKey: SUPCEIFGZKXNGG-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 386.5, ALogP 4.27, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): CC(=O)N[C@H](C(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)C(C)C
InChIKey: CBESLMKMYHHHGK-QFIPXVFZSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 2059 nM (pChEMBL 5.690000057220459)
Descriptors: MW 459.38, ALogP 4.62, HBA 4, HBD 2, PSA 76.02, QED 0.54
Compound (SMILES): COc1ccc2c(c1)n(Cc1cccnc1)c(=O)c1cncn12
InChIKey: LFKVDZOBBXOFEW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.33, ALogP 2.1, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: PLRLFPWNIFXLDB-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 500.41, ALogP 4.64, HBA 4, HBD 2, PSA 102.37, QED 0.3
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCN(c5ccccc5)CC4)c(=O)c3c2)cc1C
InChIKey: GUOCLWXSVGOEMV-UHFFFAOYSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN extracellular domain (unknown origin) expressed in Escherichia coli DE3(BL21) incubated for 1 hrs in presence of Man-Fl-BSA by high-throughput fluorescence-based assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 530.65, ALogP 3.93, HBA 5, HBD 1, PSA 93.79, QED 0.42
Compound (SMILES): CCCCCCCCCCCNCC(O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: HBZIELVFLZEAJZ-UCALSWRLSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6W3
Assay: Inhibition of MraY in Escherichia coli K12
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 558.67, ALogP -0.93, HBA 12, HBD 7, PSA 201.52, QED 0.12
Compound (SMILES): CCc1cc2c(cc1C)C(=O)C1=C(C2=O)C(O)(C(=O)OC)OC1(C)C
InChIKey: LZMVOEUPJJFCHH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to IDO1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.36, ALogP 1.9, HBA 6, HBD 1, PSA 89.9, QED 0.82
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
InChIKey: SXNJFOWDRLKDSF-FULLSBAXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 618.83, ALogP 4.27, HBA 9, HBD 2, PSA 106.17, QED 0.4
Compound (SMILES): CCCc1cc(=O)oc2[nH]c(=S)[nH]c(=O)c12
InChIKey: LOBUBJGHCRCWCQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at FFA3 (unknown origin) expressed in human Flp-In-293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Lance cAMP assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 238.27, ALogP 1.49, HBA 4, HBD 2, PSA 78.86, QED 0.78
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(-c3ccccc3)cn2)n1
InChIKey: NFMJXRHLXWTYRE-MAUKXSAKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant expressed in human HCT-116 cells assessed as effect on intracellular 2-HG level incubated for 48 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.47, ALogP 4.09, HBA 7, HBD 1, PSA 93.13, QED 0.66
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)Cn2nnnc2N1C(=O)N(C)C
InChIKey: VUSRCEJKORQARM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.37, ALogP 0.96, HBA 7, HBD 2, PSA 124.93, QED 0.7
Compound (SMILES): CC(=O)c1cccc(CC2CCCc3c2[nH]c2ccc(C)cc32)c1
InChIKey: JYHABMLDEAUPNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibition of p21 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 317.43, ALogP 5.34, HBA 1, HBD 1, PSA 32.86, QED 0.65
Compound (SMILES): CCC[C@@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(Cl)ccc2OC)c1C
InChIKey: MRQQSKXIGCYVBN-MRXNPFEDSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.03, ALogP 6.35, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): Cc1cc(=O)c2c(OCC(O)CO)nc(N3CCOCC3)cc2n1-c1c(Cl)cccc1Cl
InChIKey: RRVGPJNLZYITSN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.35, ALogP 2.57, HBA 8, HBD 2, PSA 97.05, QED 0.56
Compound (SMILES): O=C(Nc1ccc2scnc2c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1
InChIKey: BRMNBWQFOPPKRW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 429.52, ALogP 2.88, HBA 6, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)Nc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1
InChIKey: FOBQDUDIHLWHMU-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 1341 nM (pChEMBL 5.869999885559082)
Descriptors: MW 476.54, ALogP 4.39, HBA 5, HBD 4, PSA 125.79, QED 0.28
Compound (SMILES): CCOC(=O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIKey: QVZOYLZUQKUYSY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-RORgamma DBD expressed in HEK293 cells measured after 24 hrs by ligand binding assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 595.58, ALogP 5.7, HBA 6, HBD 1, PSA 65.9, QED 0.25
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CC(C)(C)O)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: ILFNUEABSRDAJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.5, ALogP 3.62, HBA 7, HBD 1, PSA 80.21, QED 0.72
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccc(OC(F)(F)F)cc2)c1-c1ccccc1
InChIKey: NKWQUNMFGLARCR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 432.39, ALogP 5.5, HBA 5, HBD 2, PSA 75.99, QED 0.38
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCCN(Cc5ccccc5F)C4)c3)n2)cn1
InChIKey: LGVNBMYDEARTLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 458.54, ALogP 5.54, HBA 6, HBD 0, PSA 64.28, QED 0.36
Compound (SMILES): O=C(c1ccc(Nc2ncc(F)c(-c3ccc4scnc4c3)n2)nc1)N1CCN(C(=O)C2CC2)CC1
InChIKey: JFRWDFXEEIFVJB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 503.56, ALogP 3.73, HBA 8, HBD 1, PSA 104.21, QED 0.44
Compound (SMILES): O=C(NCCc1ccc(O)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(O)cc4)[C@H](C(=O)NCCc4ccc(O)cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc(O)cc1
InChIKey: WSQWNFFBFZIZRM-AXRJLGSNSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 925.05, ALogP 3.32, HBA 10, HBD 8, PSA 237.94, QED 0.06
Compound (SMILES): CNC1CCN(c2nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]2)CC1
InChIKey: VBVJIMFBYGSPKK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 409.44, ALogP 3.11, HBA 7, HBD 2, PSA 82.62, QED 0.69
Compound (SMILES): CC1=C(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)[C@@H](C)n2nnnc2N1C
InChIKey: CYXWCCYEHXDRCK-MRVPVSSYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.34, ALogP 0.48, HBA 8, HBD 2, PSA 122.11, QED 0.75
Compound (SMILES): CNc1cc(Oc2cccc(NC(=O)CF)c2)ncn1
InChIKey: UTZRWHOIDCOHNW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 276.27, ALogP 2.22, HBA 5, HBD 2, PSA 76.14, QED 0.88
Compound (SMILES): Cc1cc(F)ncc1C(=O)Nc1ccc([C@@H]2C[C@H]2NCC2CC2)cc1
InChIKey: ZNPKDAJYJOBTSM-FUHWJXTLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant LSD1/CoREST using ART(mK)QTARKSTGGKAPRKQLAGGK-biotin as substrate incubated for 15 mins
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 339.41, ALogP 3.64, HBA 3, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): C=CC(=O)N(CCn1nc(-c2cc(O)c(Br)c(F)c2)c2c(N)ncnc21)Cc1ccc(Cl)cc1
InChIKey: NUEOUSLQZCYANZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) at 1 uM
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 545.8, ALogP 4.55, HBA 7, HBD 2, PSA 110.16, QED 0.33
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: YMFVMINKCYKHQJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 430.46, ALogP 2.73, HBA 7, HBD 3, PSA 116.5, QED 0.49
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCc1ccc(O)cc1)OC(=O)CCCCCCCCCCC
InChIKey: OMLCKRBSQQEZGQ-VSJLXWSYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 679.02, ALogP 8.41, HBA 8, HBD 3, PSA 127.95, QED 0.05
Compound (SMILES): CCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)O)CC1
InChIKey: WKNCKKOHQQLNCY-ULUMWSQISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 533.69, ALogP 2.09, HBA 7, HBD 5, PSA 171.13, QED 0.22
Compound (SMILES): CC(C)S(=O)(=O)n1ncc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: KXQCFQGBLFSIIB-DKSSEZFCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 426.49, ALogP 1.92, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(F)cc1F
InChIKey: AXOCFUUXSQKATK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 583.66, ALogP 5.35, HBA 8, HBD 1, PSA 98.13, QED 0.2
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCCN(Cc5ccc(F)cc5)C4)c3)n2)cn1
InChIKey: DGKHCYVXQXVNFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.54, ALogP 5.54, HBA 6, HBD 0, PSA 64.28, QED 0.36
Compound (SMILES): CCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCCCCCCCCC)[C@H](C(=O)NCCCCCCCCCC)C3)cc2)C[C@H]1C(=O)NCCCCCCCCCC
InChIKey: MIQXEUNJNAPLFC-DOLHKDQQSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 1005.53
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Cl)cn1
InChIKey: CQVJGFKTRSGJHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 364.82, ALogP 1.92, HBA 7, HBD 2, PSA 115.79, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(-c3csc(Nc4cccc(F)c4)n3)n2)cc1OC
InChIKey: PDKDCJILTNTJNT-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 566.8 nM (pChEMBL 6.25)
Descriptors: MW 413.5, ALogP 5.83, HBA 7, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccccc3)cc2)cc1
InChIKey: PXKGAFJOPITKIG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 523.66, ALogP 6.03, HBA 5, HBD 1, PSA 81.06, QED 0.27
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2=O
InChIKey: SAWAFPHKXWZASY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 349.86, ALogP 6.01, HBA 2, HBD 0, PSA 22, QED 0.56
Compound (SMILES): CC(C#N)N(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WYHCDZXROHBYPN-SGMWGILVSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Inhibition of human DNMT2 by tritium incorporation assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 420.43, ALogP -1.96, HBA 12, HBD 5, PSA 209.66, QED 0.32
Compound (SMILES): O[C@@H]([C@H](O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1
InChIKey: BZAHPTZPXFVQDG-CLLHQPRTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease assessed as inhibition constant
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 558.73, ALogP 5.47, HBA 4, HBD 6, PSA 96.1, QED 0.11
Compound (SMILES): CCNC(=O)c1sc(-c2ccccc2)nc1O
InChIKey: GYCHMNBBLLDWDF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.31, ALogP 2.27, HBA 4, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(-c4nnn[nH]4)cc(C(C)(C)C)c3)c2C)c1
InChIKey: VBILCLPNWQINDE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 462.51, ALogP 3.32, HBA 9, HBD 2, PSA 132.73, QED 0.45
Compound (SMILES): CN(CCOC(=O)c1ccc(C(=O)Nc2ncnc3c2c(-c2ccc(Cl)cc2)nn3C(C)(C)C)nc1)Cc1ccc(C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1
InChIKey: YGWICYDRLXJFOI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 894.82, ALogP 9.43, HBA 13, HBD 3, PSA 182.04, QED 0.09
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)N(C)c1ccccc1
InChIKey: UQEXHQCQQCKXOZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.56, ALogP 4.43, HBA 3, HBD 2, PSA 82.27, QED 0.69
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CN(C)C)cc1OC
InChIKey: URQRLLTXMDOYIZ-KRWDZBQOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 387.53, ALogP 2.6, HBA 7, HBD 3, PSA 96.53, QED 0.58
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CO)n1
InChIKey: YZWIMDHUANZMQA-LBPRGKRZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 536.46, ALogP 2.25, HBA 10, HBD 1, PSA 113.16, QED 0.49
Compound (SMILES): O=C1CC(n2ccc3ccccc32)Oc2ccccc21
InChIKey: JNKPXXDGHMYSRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 263.3, ALogP 3.81, HBA 3, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): Cn1cc(-c2n[nH]c3cnc(C4C5CCC4C(=O)N(CCF)C5)nc23)cn1
InChIKey: BGSGZLYQYCKWGW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant N-terminal His-Avi-tag human FGFR3 (447 to 761 residues) expressed in Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 369.4, ALogP 1.67, HBA 6, HBD 1, PSA 92.59, QED 0.76
Compound (SMILES): COC(=O)N[C@@H](CO)C(=O)O
InChIKey: UKQPSZVSDNWWGT-VKHMYHEASA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 163.13, ALogP -1.21, HBA 4, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): Cc1c(C(=O)CS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: XAUUYFMHCZGINF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 2.14, HBA 6, HBD 0, PSA 78.14, QED 0.64
Compound (SMILES): Cc1cc(Nc2cc(Cl)nc(Oc3ccc([N+](=O)[O-])cc3)n2)no1
InChIKey: MSZQQURENQYUME-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 347.72, ALogP 3.87, HBA 8, HBD 1, PSA 116.21, QED 0.42
Compound (SMILES): CCCCN1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O
InChIKey: YJFPNKWMXKHGKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 34.99 nM (pChEMBL 7.460000038146973)
Descriptors: MW 483.51, ALogP 1.67, HBA 9, HBD 1, PSA 154.55, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1F)N[C@@H]1CCCN(c2ccc(-c3ccccc3F)cc2)C1=O
InChIKey: MUAZEKDDLOMPJC-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.45, ALogP 4.95, HBA 2, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): O=C(O)c1ncc(C#Cc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)cn1
InChIKey: XXEVQPTXBRSZBX-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 429.46, ALogP 3.53, HBA 5, HBD 2, PSA 109.25, QED 0.48
Compound (SMILES): CCCOc1ccc(C(=O)c2ccc(Cn3ccnc3)cc2)cc1
InChIKey: BJRWHJYIPWHMBI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence based assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 320.39, ALogP 3.95, HBA 4, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): O=c1[nH]cc(-c2ccc(O)cc2)c2nccn12
InChIKey: RRHWUAUEGSPWKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells using histone H1 as substrate in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 227.22, ALogP 1.4, HBA 4, HBD 2, PSA 70.39, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(CN(C)CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)c1
InChIKey: CEGMXGCEQZMHBD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.48, ALogP 2.3, HBA 7, HBD 2, PSA 108.8, QED 0.42
Compound (SMILES): O=S1(=O)C=C(C2CC2)c2cc3ncnc(Nc4ccc5nc[nH]c5c4)c3cc21
InChIKey: CMICKDIOTPQZMT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 389.44, ALogP 3.79, HBA 6, HBD 2, PSA 100.63, QED 0.55
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1ccccn1.O=C(O)C(F)(F)F
InChIKey: RJELTCBDXCQLLA-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human Chitotriosidase using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 250.26, ALogP -0.53, HBA 4, HBD 5, PSA 119, QED 0.37
Compound (SMILES): Nc1ccc(-c2cnc(F)c(N)c2)cn1
InChIKey: XVEXAKAVDDQASO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 204.21, ALogP 1.45, HBA 4, HBD 2, PSA 77.82, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: SZXZQBALMKXAAG-WKIKYWDLSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of recombinant human HTRA1 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1148.26
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccc(Br)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1
InChIKey: XSKBFQVBNMWXNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 726.38, ALogP 6.41, HBA 8, HBD 2, PSA 142.61, QED 0.17
Compound (SMILES): CN1CCc2c(c3ccccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl
InChIKey: KPUCHIIJICYRBC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 413.57, ALogP 4.52, HBA 4, HBD 1, PSA 33.33, QED 0.53
Compound (SMILES): CC1(C)CCc2c(ccc3c2O/C(=C\c2ccccn2)C3=O)O1
InChIKey: MASLDMMCJNQSKH-WJDWOHSUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS expression in LPS-induced mouse RAW264.7 cells
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 307.35, ALogP 3.8, HBA 4, HBD 0, PSA 48.42, QED 0.75
Compound (SMILES): O=C(O)c1cc2ccccc2c(Cc2cc3ccccc3c(C(=O)O)c2O)c1O
InChIKey: YYMVZEKRBXVTHD-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 388.38, ALogP 4.39, HBA 4, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCC(=O)N(C)c2c(C(F)(F)F)nc3cc(C)ccn23)CCN(C)C1
InChIKey: GXDYTQBWGHNUMT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodyl from NMDA receptor NR2B subunit (unknown origin)
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 483.54, ALogP 4.97, HBA 5, HBD 0, PSA 45.78, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(C)C)C(=O)O
InChIKey: MWEXQFDOYROPDJ-LGXKEZDMSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of SARS-CoV S binding to human recombinant ACE2 expressed in Escherichia coli BL21(DE3) incubated for 2 hrs by ELISA method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1447.7
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccc(Br)cc4c32)N1
InChIKey: WQQWVDYMAJEXGG-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 374.2, ALogP 1.22, HBA 4, HBD 4, PSA 112.37, QED 0.52
Compound (SMILES): O=C1Cc2cccc(c2)OCCOCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
InChIKey: JJNXNWXNKHWSBU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 594.72, ALogP 4.11, HBA 11, HBD 2, PSA 137.45, QED 0.31
Compound (SMILES): CCC/C=C/c1cc2ccccc2nc1N
InChIKey: LXJXVWBEFJAKBY-XBXARRHUSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 (27 to 287 residues) in HEK-Blue hTLR8 cells assessed as induction of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 212.3, ALogP 3.63, HBA 2, HBD 1, PSA 38.91, QED 0.84
Compound (SMILES): COc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1
InChIKey: BVJXFCNWFASLKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.5, ALogP 4.78, HBA 5, HBD 1, PSA 85.74, QED 0.49
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1)c1ccccc1
InChIKey: YRRYGKYWFQIDQT-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 439.94, ALogP 3.6, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): CCO[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: DQLFFCLXGURTNR-ZYVPZICASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 328.45, ALogP 3.88, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccccc2OC(F)(F)F)CCC1(O)c1cccc(O)c1
InChIKey: FHDAARHNXOQGHB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.47, ALogP 3.13, HBA 5, HBD 2, PSA 73.24, QED 0.7
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@H](C(C)C)C2)c1
InChIKey: RVZUBLMVVIWYLZ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 491.58, ALogP 5.6, HBA 5, HBD 1, PSA 56.67, QED 0.49
Compound (SMILES): CN1C/C(=C\c2ccc(F)s2)C2=NN(c3ccccc3)C(c3ccc(F)s3)C2C1
InChIKey: FIOZQQGQLAXRBU-SDNWHVSQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate incubated for 1 min by absorbance based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.55, ALogP 5.65, HBA 5, HBD 0, PSA 18.84, QED 0.54
Compound (SMILES): CN(C)c1ccnc(CN[C@@H](CS(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NN)c1
InChIKey: PRMAMGPOTGDYKJ-NDEPHWFRSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using (FAM)-labeled fluorescent peptide-RHKK(Ac)LM by electrophoretic mobility shift assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 499.68, ALogP 4.58, HBA 5, HBD 3, PSA 83.28, QED 0.17
Compound (SMILES): CNc1ccc(-n2cc(-c3nc4ccc(O)cc4s3)nn2)cn1
InChIKey: WTRMDDJAPSXDRP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 324.37, ALogP 2.69, HBA 8, HBD 2, PSA 88.75, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(c3nc(N4CCCC4)nc4c3CCC4)CC2)cc1
InChIKey: VLBNHJKZNLFFJY-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 433.6, ALogP 3.83, HBA 5, HBD 0, PSA 52.57, QED 0.74
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3ccc4cc(OC)ccc4c3)CC2)c(F)c1
InChIKey: LJTGSYZLMLQCLE-CVDCTZTESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 481.5, ALogP 3.71, HBA 4, HBD 3, PSA 88.69, QED 0.5
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@H](C)n2nnnc2N1C
InChIKey: BVMAEXVWFIGNKQ-VIFPVBQESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.35, ALogP 1.47, HBA 7, HBD 2, PSA 104.62, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: FAJGIEVMPKNFTN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 282.3, ALogP 2.08, HBA 4, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: WOCYSDBHUJLEPT-LVZFUZTISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 394.88, ALogP 1.95, HBA 5, HBD 2, PSA 99.23, QED 0.36
Compound (SMILES): CCC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: YYJMURXYXPOIDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 379.49, ALogP 1.6, HBA 7, HBD 1, PSA 97.19, QED 0.85
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4ccc(F)c(F)c4)cc23)c1)N1CCOCC1
InChIKey: YPCSMGITXLESSG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.46, ALogP 4.04, HBA 5, HBD 2, PSA 83.14, QED 0.48
Compound (SMILES): N#CNc1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: RAWDFXAXTMRTEP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.22, ALogP 1.45, HBA 6, HBD 1, PSA 102.46, QED 0.52
Compound (SMILES): COc1ccccc1-n1ncc2c(-c3cnccc3C)ccnc21
InChIKey: LPUIWRXERCXJEB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 316.36, ALogP 3.8, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(C5CCCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: CDPGFMXRUSHTCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 542.69, ALogP 4.21, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)CCN1C(=O)Cn1cnc(C(C)(C)C)n1
InChIKey: GHQQXFVYIYQRDG-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 562.54, ALogP 4.26, HBA 9, HBD 0, PSA 92.93, QED 0.44