lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(=O)N1C[C@H](F)C[C@H]1C(=O)N(C)[C@H](C(=O)N[C@@H](CCNC(=O)c1ccccc1)C(=O)NO)C(C)CC
InChIKey: KKMGMVINNFYZQX-LIOLAMKISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: MMP-9: Recombinant MMP-9 expressed was obtained from Merck-Millipore (catalog number PF140-5UG, used in examples 1 to 9 and comparative examples) and Enzo (catalog number-SE360-0010, used in examples 10 to 16). DQ gelatin from pig skin fluorescein conjugated (MMP-9 substrate) was obtained from Life Technologies (catalog number E12055).Preparation of the MMP-9 for the activity assay: MMP-9 was provided as a stock solution (0.1 mg/mL). The enzyme was diluted in 1× reaction buffer to a final concentration of 5 μg/mL.Preparation of the DQ gelatin (substrate) solution for the activity assay: the solid form of the substrate was dissolved in water in order to obtain a stock solution of 1 mg/mL.Procedure: The enzymatic assays were performed in 96-well microtiter plate, which allowed simultaneous monitoring of multiple reactions. For each reaction, 84.6 μL of 1× reaction buffer (pH 7.6), 3.4 μL of MMP-9 (final concentration 85 ng/mL) and 2 μL of the corresponding new compound were added to each well. A stock solution of new compound was prepared in DMSO (100 mM), and dilutions were prepared from this stock solution with DMSO. Finally, to the mixture contained in each well 10 μL of the substrate were added (final concentration 50 μg/mL). The reaction was incubated for 4 hours at room temperature in an orbital shaker (100 rpm).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 577.7, ALogP 2.19, HBA 6, HBD 4, PSA 148.15, QED 0.14
Compound (SMILES): C[C@@H]1CCN1c1ccc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cnc2n1
InChIKey: ROWLOFVLOJIUBH-ZTFGCOKTSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 382.51, ALogP 3.29, HBA 5, HBD 2, PSA 78.35, QED 0.85
Compound (SMILES): O=S(=O)(NC(c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O)c1ccccc1
InChIKey: BOBKHYRACNVSDL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins/A
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 442.9, ALogP 4.8, HBA 4, HBD 2, PSA 79.29, QED 0.46
Compound (SMILES): CCN(C)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC2CCCC2)c1
InChIKey: JZSBYRWVIBJMEV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 122.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 630.79, ALogP 4.59, HBA 10, HBD 1, PSA 125.04, QED 0.18
Compound (SMILES): C/C(=C\C1=CCN(C(=O)CCc2ccccc2)C(=O)C1)N1C(=O)c2ccccc2C1=O
InChIKey: KIEWLGRGIVAZSL-BMRADRMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 55.26 nM (pChEMBL 7.260000228881836)
Descriptors: MW 414.46, ALogP 3.5, HBA 4, HBD 0, PSA 74.76, QED 0.7
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N(CCCCCC(=O)O)[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@H](C)O)[C@H](C)O
InChIKey: DEUNKXAIWRWNTD-RBQJQTRVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by spectrophotometric method
Measurement: IC50 = 48.04 nM (pChEMBL 7.320000171661377)
Descriptors: MW 2877.35
Compound (SMILES): CC[C@@](C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2N2CCC2)n1)C(=O)O
InChIKey: OCQXTRMPQSQDAK-HHHXNRCGSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to those with skill in the art. MCT4 activity may be assessed by monitoring the intracellular pH change that accompanies lactate/proton symport, using the pH-sensitive fluorescent dye 2′,7′-bis-(carboxyethyl)-5(6)-carboxyfluorescein (BCECF), in a manner similar to that previously reported for MCT1 and MCT4. The following is an exemplary procedure for assaying MCT4 activity of the compounds of Formula (I).
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 461.56, ALogP 5.06, HBA 6, HBD 1, PSA 76.82, QED 0.45
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NC(CC)COC)OC(=O)CCCCCCCCCCC
InChIKey: PPXOGYYGNBVLKU-YPHBKRNWSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 645, ALogP 7.88, HBA 8, HBD 2, PSA 116.95, QED 0.06
Compound (SMILES): Cc1cccc(-n2cc(-c3ccc4ncnn4c3)nc2CNc2ccccc2F)n1
InChIKey: HRRIMDMJFLDBRG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.43, ALogP 4.04, HBA 7, HBD 1, PSA 72.93, QED 0.48
Compound (SMILES): Cc1ccc(CC(=O)O)cc1OCCN1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: OJPGGLJMCHLEIK-UHFFFAOYSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 445.97, ALogP 4.09, HBA 6, HBD 1, PSA 65.9, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCNC(=S)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)CCCCNC(=O)CNC(=O)CCCCCCC(=O)NCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=O
InChIKey: OOJBFMBBAXVVCG-YPSRGJAUSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin)
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 1209.61
Compound (SMILES): CCN(c1ccccc1)c1ccc(C(=O)N2CCC(O)(Cn3cnn4cccc4c3=O)CC2)cc1
InChIKey: NYYJXVQNBKGOSY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.56, ALogP 3.32, HBA 7, HBD 1, PSA 83.08, QED 0.47
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(C(=O)N4CCS(=O)(=O)CC4)cc3)nc12
InChIKey: QHLGODHJIZJMGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl (unknown origin) assessed as inhibition constant
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 524, ALogP 3.97, HBA 8, HBD 2, PSA 125.38, QED 0.41
Compound (SMILES): COc1cc(Nc2cc3ncn(-c4c(Cl)cccc4Cl)c(=O)c3cn2)ccc1N1C[C@@H](C)N[C@@H](C)C1
InChIKey: ONMKMGCMNMPNAR-IYBDPMFKSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 525.44, ALogP 5.03, HBA 8, HBD 2, PSA 84.31, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIKey: UZEBBZIOFFFKAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 399.5, ALogP 4.2, HBA 6, HBD 3, PSA 72.11, QED 0.47
Compound (SMILES): Clc1ccc(-n2cc(CNC[C@@H]3CCCOC3)nn2)c(Cl)c1
InChIKey: VSIADCQRJWOKCW-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2R (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.24, ALogP 3.09, HBA 5, HBD 1, PSA 51.97, QED 0.91
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](Cc3ccccc3)C2)c1
InChIKey: DEVYDAYANDDMLY-JCAGLCPKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 600.65, ALogP 6.97, HBA 5, HBD 1, PSA 62.24, QED 0.25
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc(C)c(=O)[nH]c5-c5ccccc5)cc4)CC3)c2c1
InChIKey: VDTRPZUYLDIREH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 560.66, ALogP 5.02, HBA 6, HBD 3, PSA 115.88, QED 0.24
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccccc3)o2)ccc1Cl
InChIKey: BKOFAWBQRGSHGD-BHGWPJFGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 475.85, ALogP 4.81, HBA 10, HBD 3, PSA 151.56, QED 0.22
Compound (SMILES): O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1nc2ccccc2s1
InChIKey: VCBKMQANWHYGLM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 419.43, ALogP 2.54, HBA 6, HBD 4, PSA 111.55, QED 0.37
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncccc12
InChIKey: VBKHXXPYOSWXSA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 4.09, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)cc2OC)c2ncccc12
InChIKey: WIQKPAGMWRUXEO-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.54, ALogP 3.94, HBA 7, HBD 2, PSA 127.71, QED 0.36
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(-c5cnn(C)c5)cc34)ccn2)C[C@H](C)O1
InChIKey: HBXHVLCJHPPPMZ-GASCZTMLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 G2019S mutant using LRRKtide peptide preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 388.48, ALogP 3.64, HBA 6, HBD 1, PSA 71.86, QED 0.58
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIKey: YNCGRKJFZYSNRE-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 317.27, ALogP 1.1, HBA 3, HBD 5, PSA 106.11, QED 0.43
Compound (SMILES): CP(C)(=O)c1ccccc1-c1ccc(N2CC(CO)[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: UDKGTLKMPMSTQV-PYFQUHSISA-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 = 0.99 nM (pChEMBL 9)
Descriptors: MW 565.92, ALogP 4.82, HBA 4, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccccc3N3CCOCC3)n2)cc(N2CCCC2=O)c1
InChIKey: BZIDJCDSRQUFPM-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 503.61, ALogP 2.96, HBA 9, HBD 2, PSA 118.73, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)[se]2)nn1
InChIKey: IGUSAXDXFTWQKD-UKTHLTGXSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA using glutamine as substrate preincubated for 0.5 hrs followed by substrate addition and measured after 4 hrs by EZMTT reagent based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 590.5
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C
InChIKey: PWBQMVUCCVWDEJ-PGTXEGAYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 630.78, ALogP 3.15, HBA 8, HBD 4, PSA 161.16, QED 0.16
Compound (SMILES): COc1cc(F)ccc1-c1ccnnc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1
InChIKey: NKGDLFHYVYQSSB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in CHO cells assessed as increase in cAMP production
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 483.44, ALogP 3.99, HBA 6, HBD 0, PSA 89.46, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3Cl)C4=O)nn2)cc1
InChIKey: MSUMULVHTXISHH-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 = 38.41 nM (pChEMBL 7.420000076293945)
Descriptors: MW 537.94, ALogP 2.73, HBA 9, HBD 1, PSA 154.55, QED 0.29
Compound (SMILES): COc1ccc(Oc2ccc(Nc3ncnc4cc(OCC5CCN(C)CC5)c(OC)cc34)cc2)cc1
InChIKey: ZHWIBFOVQLNZOO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.6, ALogP 5.9, HBA 8, HBD 1, PSA 77.97, QED 0.3
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: RBHMTHGUPSMFMQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 636.59, ALogP 6.66, HBA 9, HBD 2, PSA 158.99, QED 0.06
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(-c3cccc(Cl)c3)n[nH]c2N1
InChIKey: WSFWTSMYXIRNGM-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor assessed as inhibition of LPS-induced calcium release
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 331.68, ALogP 2.82, HBA 3, HBD 3, PSA 78.01, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCNc1cccc2c1C(=O)N(C1CCC(=O)NC1)C2=O)C(=O)Nc1ccccc1
InChIKey: MJUPNPDGYKEWIL-SHXCFHCCSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 deacetylase activity measured after preincubation by HPLC method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 835.12, ALogP 7.27, HBA 9, HBD 5, PSA 167.2, QED 0.02
Compound (SMILES): COc1cccc(CN(C(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)C2CC2)c1
InChIKey: ZLEUEKMGESFKPF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 as substrate incubated for 4 hrs by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 387.44, ALogP 3.77, HBA 4, HBD 2, PSA 86.9, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: MXWHUTDDQOYWOK-JREFTJHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1017.25
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1
InChIKey: ITBBFOMZZKFSBU-SFHVURJKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.52, ALogP 3.03, HBA 7, HBD 3, PSA 110.36, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(Cn2cncn2)cc1
InChIKey: XMKZYHJMXTXHDZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 91.82 nM (pChEMBL 7.039999961853027)
Descriptors: MW 218.22, ALogP 0.45, HBA 5, HBD 2, PSA 80.04, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc(CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)nc1
InChIKey: KAXDXWPTWPNBAT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.72, ALogP 3.33, HBA 8, HBD 1, PSA 123.1, QED 0.5
Compound (SMILES): CCCCCCCCO[C@H]1[C@H](OC(C)=O)[C@@H](Cn2c(=O)c3c(ncn3C)n(C)c2=O)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIKey: ULRHCYOCEJDOSG-BHTKNAKBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electrical eel AChE assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 580.64, ALogP 1.33, HBA 14, HBD 0, PSA 159.18, QED 0.19
Compound (SMILES): CN1CCN(c2ccc(CNC(=O)c3cncc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)n3)cn2)CC1
InChIKey: DCERKBJMFDNXOI-HHHXNRCGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Acetyl-K- P-R-AFC as substrate by fluorescence based analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 567.03, ALogP 3.01, HBA 9, HBD 2, PSA 115.82, QED 0.48
Compound (SMILES): CC1(C)CCc2c(sc3nc(CCO)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1
InChIKey: SGWORYHNLSGCMZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fused human GPR55 expressed in CHO cells assessed as inhibition of LPI-induced receptor activation by measuring beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 440.57, ALogP 3.3, HBA 7, HBD 1, PSA 82.7, QED 0.67
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCN(CCCN(C)C)CC1
InChIKey: NZSFSXGQJZXQJW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 624.88, ALogP 3.22, HBA 10, HBD 2, PSA 120.16, QED 0.18
Compound (SMILES): Cn1c(=O)c2cncn2c2ccccc21
InChIKey: DRDQDSHUTDDSSI-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 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 199.21, ALogP 1.19, HBA 4, HBD 0, PSA 39.3, QED 0.55
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3n[nH]c4ncc(Cc5cc(F)ccc5F)cc34)cc2)CC1
InChIKey: YCXDDXSCAGWFGX-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 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 462.5, ALogP 3.96, HBA 5, HBD 2, PSA 77.15, QED 0.47
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nc(N)nc(Nc4ccc(Cl)cc4)n3)ccc12
InChIKey: OXYJWUHSMPRGRA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 32460 nM (pChEMBL 4.489999771118164)
Descriptors: MW 409.83, ALogP 3.84, HBA 8, HBD 2, PSA 116.16, QED 0.48
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cn1
InChIKey: JPWMVLOPYTXASB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 343.41, ALogP 2.22, HBA 7, HBD 2, PSA 103.02, QED 0.75
Compound (SMILES): CNCc1cc(C)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(F)c1
InChIKey: YZXSIGGVKBZQGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μl of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech).
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 350.4, ALogP 3.19, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): COc1cc(C)c(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC
InChIKey: OPSSMXABRBYHJN-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 553.75, ALogP 8.67, HBA 2, HBD 0, PSA 18.46, QED 0.1
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2OCCCC3c2ccccc2)cc1
InChIKey: MIJWCIIAFVQEQD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 516.61, ALogP 6.79, HBA 5, HBD 3, PSA 104.82, QED 0.24
Compound (SMILES): Cc1ccc(-c2ccncc2)c(C(=O)N2CCN(Cc3ccccc3)C(=O)C2)c1
InChIKey: IOJKDDMKWMEACH-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.47, ALogP 3.54, HBA 3, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): O=C(CCl)N1N=C(c2cc(Cl)ccc2F)C(c2ccccc2)C1c1ccc2nccnc2c1
InChIKey: KDSLSCLNRDDNCB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 479.34, ALogP 5.73, HBA 4, HBD 0, PSA 58.45, QED 0.35
Compound (SMILES): Cn1cc(Br)cc1C(=O)NC[C@H]1CC2N=C(N)NC2[C@@H](c2c[nH]c(N)n2)[C@@H]1CNC(=O)c1cc(Br)cn1C
InChIKey: HZYQVLLGFVSBRU-GGNBWVDQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent ubiquitination in presence of ATP measured after 13 hrs by fluorescence microplate reader assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 650.38, ALogP 1.43, HBA 9, HBD 6, PSA 173.17, QED 0.23
Compound (SMILES): CCOc1cc(N)n2nc(Nc3cc(OC)ccn3)c(C#N)c2n1
InChIKey: PSVVFOKDFJMUAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 325.33, ALogP 1.73, HBA 9, HBD 2, PSA 123.38, QED 0.73
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccc(F)c(OCC(=O)OC(C)C)c1
InChIKey: JEXCBCBRSJJXPJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 636.77, ALogP 4.59, HBA 10, HBD 1, PSA 125.04, QED 0.17
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN[C@H](c4ccccc4)[C@H]3C[C@@H]12
InChIKey: NPISPMSOWHVYBS-MNQDXDSJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 5236 nM (pChEMBL 5.28000020980835)
Descriptors: MW 390.57, ALogP 5.52, HBA 3, HBD 1, PSA 41.46, QED 0.69
Compound (SMILES): COC(=O)[C@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1)c1ccccc1
InChIKey: USTWCHZXMSCEQA-HXUWFJFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.54, ALogP 3.61, HBA 7, HBD 3, PSA 127.17, QED 0.36
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccc([S+]([O-])c3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: VICLZRJREKDGNQ-ISLYRVAYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 453.56, ALogP 6.03, HBA 3, HBD 1, PSA 65.29, QED 0.29
Compound (SMILES): CC1(C)Cc2ccc(C(=O)O)cc2Oc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc21
InChIKey: MNKOCHGIHQJVHB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) incubated for 15 mins by dual-luciferase reporter assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 551.43, ALogP 7.82, HBA 6, HBD 1, PSA 94.68, QED 0.26
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(C#Cc3ccc(O)cc3)ccc2OC1C(F)(F)F
InChIKey: DZBXJIZZGNTCAW-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 361.27, ALogP 3.73, HBA 4, HBD 1, PSA 72.6, QED 0.48
Compound (SMILES): CC1(C)c2ccccc2N(Cc2ccc(C(=O)NO)s2)C1c1cccnc1
InChIKey: GNBRVHKHSXLPAT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.49, ALogP 4.3, HBA 5, HBD 2, PSA 65.46, QED 0.52
Compound (SMILES): c1ccc(CN2CCN(CCCN3c4ccccc4Sc4ccccc43)CC2)cc1
InChIKey: YHOKNSSXQQFGEA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 7325 nM (pChEMBL 5.130000114440918)
Descriptors: MW 415.61, ALogP 5.5, HBA 4, HBD 0, PSA 9.72, QED 0.53
Compound (SMILES): CCc1c(-c2cccc(N)c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: ADPOBAMFHZFYGM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 305.38, ALogP 3.85, HBA 4, HBD 3, PSA 85.16, QED 0.64
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(N2CCOCC2)cc1
InChIKey: AUJRLIIKYCIXHN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human N-terminal His-GST-tagged recombinant PDE3A (669-end residues) using fluorescent labelled cAMP as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 273.34, ALogP 1.38, HBA 4, HBD 1, PSA 53.93, QED 0.89
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)c1OC
InChIKey: CECFFIAOKCZDGO-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 593.67, ALogP 3.12, HBA 9, HBD 4, PSA 171.72, QED 0.29
Compound (SMILES): COc1ccc(-c2coc3ccccc3c2=O)cc1N
InChIKey: FMDVICPTGUSZQW-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41738
Assay: Antagonist activity at AhR in rat liver cytosol assessed as inhibition of TCDD-induced AhR/DNA complex formation by gel retardation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.72
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1cc(C#N)c2cnc3[nH]ccc3c21
InChIKey: DJIKUSMBQDBTBQ-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 346.39, ALogP 2.71, HBA 5, HBD 1, PSA 101.5, QED 0.77
Compound (SMILES): CN1C/C(=C\c2ccc(Br)s2)C2=NN(c3ccccc3)C(c3ccc(Br)s3)C2C1
InChIKey: QIXQCSTYJXEQQW-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 549.36, ALogP 6.9, HBA 5, HBD 0, PSA 18.84, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1N(Cc1ccc(C(=O)NO)cc1)C2c1cccnc1
InChIKey: JVLUFFYZJFGVGB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 514.63, ALogP 5.23, HBA 6, HBD 2, PSA 95, QED 0.37
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)sc2c1
InChIKey: WSPXCFUQDFOUPS-CKJXQJPGSA-N
Target: RNA-binding protein FXR2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51116
Assay: Agonist activity at FXR2 in human HepG2 cells
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 589.57, ALogP 6.75, HBA 8, HBD 1, PSA 97.92, QED 0.23
Compound (SMILES): Cl.Oc1cccc2ccc(/C=C/C3=CCN(Cc4ccccc4Cl)CC3)nc12
InChIKey: SJICIOFNXVVYEW-VRTOBVRTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.89, ALogP 5.44, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CCC2)C(=O)Nc1ccccc1
InChIKey: GGAKQPXRGVCMAP-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 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 381.48, ALogP 3.77, HBA 3, HBD 3, PSA 91.06, QED 0.68
Compound (SMILES): Cc1nn(C)c2cc(N(C(=O)NCCCn3cncc3C)C3CCN(C)CC3)ccc12
InChIKey: FLQPPVODRZFDGG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 423.57, ALogP 3.09, HBA 6, HBD 1, PSA 71.22, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(F)c(C5CC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: MWNXMYDNPMUGIK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 501.61, ALogP 4.55, HBA 8, HBD 2, PSA 82.34, QED 0.4
Compound (SMILES): Cl.Oc1cccc2ccc(/C=C/C3=CCN(Cc4cccc(F)c4)CC3)nc12
InChIKey: OSYKSOFHBXTJID-BXTVWIJMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 360.43, ALogP 4.93, HBA 3, HBD 1, PSA 36.36, QED 0.72
Compound (SMILES): CC(C)=CCc1ccc(O)c([C@]2(O)c3c(O)cc(C)cc3C(=O)C2(C)C)c1O
InChIKey: JIIKZACQDAPJRU-HSZRJFAPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human SOAT1 expressed in mouse AC29 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 382.46, ALogP 4.08, HBA 5, HBD 4, PSA 97.99, QED 0.6
Compound (SMILES): CC[C@H]1CN(c2nc3ccc(Cl)cc3s2)CCC1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: KDIUXOKNJHLPLN-BHWOMJMDSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 493.46, ALogP 6.55, HBA 5, HBD 1, PSA 62.66, QED 0.39
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccccc1F
InChIKey: YQSGXSDDAHDEKG-GVXVVHGQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 279.29, ALogP 1.16, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): CN1CCN(c2ccc(/C=N/Nc3ccccc3)cc2)CC1
InChIKey: SHZWMGOYFVBFCQ-XDJHFCHBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate incubated for 60 mins by Ampliflu red reagent and horseradish peroxidase based fluorometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 294.4, ALogP 2.88, HBA 4, HBD 1, PSA 30.87, QED 0.69
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@H](N)C[C@H]2CO)n1
InChIKey: HUAPVUVLSXALII-KGLIPLIRSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 509.52, ALogP 2.47, HBA 9, HBD 3, PSA 131.42, QED 0.36
Compound (SMILES): NC[C@]1(c2ccccc2)[C@@H]2CN(c3nc4nc(Sc5cccnc5C(F)(F)F)cnc4[nH]3)C[C@@H]21
InChIKey: BHUJIIYKRLJWIR-RTYJCRPCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 483.52, ALogP 3.88, HBA 7, HBD 2, PSA 96.61, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3cccc(F)c3)cc2)cc1
InChIKey: APTUJQTYLSYBGM-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 541.65, ALogP 6.17, HBA 5, HBD 1, PSA 81.06, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1)C(C)C
InChIKey: CEPDKQQVVHBIEZ-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 399.88, ALogP 2.82, HBA 5, HBD 2, PSA 80.95, QED 0.67
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C5CC5)c(OC)c4)nn32)CC1
InChIKey: NVDXHXCRQAOJQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 479.58, ALogP 3.32, HBA 7, HBD 2, PSA 111.71, QED 0.59
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
InChIKey: NTNKQRBKOGURQE-BWWOCIMWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity assessed as decrease in release of inorganic phosphate using kinetoplast DNA as substrate incubated for 1 hr by malachite green dye based colorimetric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 941.9, ALogP 4.39, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): CN1Cc2cc(F)ccc2OCC(C)(C)NC(=O)c2cnc3ccc1nn23
InChIKey: OJXOXMLPXZUORI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.4, ALogP 2.41, HBA 6, HBD 1, PSA 71.76, QED 0.66
Compound (SMILES): COCC(COC)Cn1c(-c2cc(C)c(=O)n(C)c2)nc2cc(N3CCOCC3)ccc21
InChIKey: JCGFAINVZBANLP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 440.54, ALogP 2.46, HBA 8, HBD 0, PSA 70.75, QED 0.54
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cc(NCCc3ccc(Cl)cc3)ncn2)c1
InChIKey: XIWLPXQJQRJVCT-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 417.3, ALogP 4.75, HBA 5, HBD 2, PSA 76.14, QED 0.52
Compound (SMILES): Clc1cnc2ccc(Cc3nc4ncnc(NCc5n[nH]c6ccc(Cl)cc56)c4[nH]3)cc2c1
InChIKey: IEGUXBPRCAJWCM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein usingPro-Phe-Arg-AMC as substrate incubated for 5 mins
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 475.34, ALogP 5.29, HBA 6, HBD 3, PSA 108.06, QED 0.31
Compound (SMILES): Nc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1
InChIKey: QZVBCPBEJSYHNK-JOCHJYFZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 503.01, ALogP 3.39, HBA 7, HBD 2, PSA 98.18, QED 0.4
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccc(CC)cc2)cc1
InChIKey: LCCGFIBKEYROFF-NTEUORMPSA-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 280.37, ALogP 4.54, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1)C(=O)CN(C)CC
InChIKey: DKGKVSCEFUAPND-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 602.78, ALogP 5.21, HBA 9, HBD 1, PSA 115.81, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)c2c(OCc3ccccc3)ccc3c(=O)c(C)c(C)oc23)cc1
InChIKey: TYNYCMASIUVBER-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorometric method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.47, ALogP 5.55, HBA 4, HBD 1, PSA 68.54, QED 0.47
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1F
InChIKey: DYIAIMUKZKDOKM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 454.91, ALogP 2.86, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): CC(C)(N)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: PMWNYXDHAMXIJA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.37, ALogP 2.74, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3C(=O)CCc4cc(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)ccc43)cc21
InChIKey: OHRRSFJNFQGCDA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR incubated for 1 hrs by alphascreen assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 602.47, ALogP 7.91, HBA 6, HBD 1, PSA 97.8, QED 0.2
Compound (SMILES): Cn1c2ccccc2c2cc[n+](-c3ccc(Br)cc3Br)cc21
InChIKey: FCMMSENDHUPIRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.12, ALogP 5.13, HBA 1, HBD 0, PSA 8.81, QED 0.38