lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(Cl)c3)cc2)nc2cnccc12)C(N)=O
InChIKey: ZEIURZLYWZFVGC-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 441.92, ALogP 5.16, HBA 5, HBD 2, PSA 104.69, QED 0.43
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(c5ccccn5)CC4)ncnc13)CCCC2
InChIKey: HOKJHROTLIWDND-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 359.44, ALogP 2.36, HBA 7, HBD 0, PSA 73.87, QED 0.7
Compound (SMILES): CC1(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)NC(=O)NC1=O
InChIKey: SBPOIJPCJCMVPV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant full length TNKS1 (1030 to 1317 residues) expressed in Escherichia coli assessed as inhibition by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.34, ALogP 1.64, HBA 4, HBD 3, PSA 103.95, QED 0.62
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc(C(=O)Oc3ccccc3)cc2)sc2nc(-c3ccc(Cl)cc3)cc(-c3cccs3)c12
InChIKey: TTZICBNUTQRYAS-MWBNBJEGSA-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 preincubated for 5 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 609.13, ALogP 7.91, HBA 8, HBD 2, PSA 106.67, QED 0.08
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OCC)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: GFKQINRAIVSLMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 597.72, ALogP 5.1, HBA 10, HBD 2, PSA 113.85, QED 0.17
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@H](Br)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HAWQRBIGKRAICT-DQXCSHPPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 799.83 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.31, ALogP 4.46, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC
InChIKey: ZALHFJZTXOFTAI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met using poly tyrosine as substrate preincubated for 5 mins followed by substrate addition in presence of ATP and measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.49, ALogP 5.07, HBA 7, HBD 2, PSA 111.67, QED 0.31
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])O[C@@H]2COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YIQLUPGZDDZPFL-UGABPPSZSA-C
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human HPSE expressed in insect cells by fondaparinux assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1385.14
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4ccccc4F)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: SXAZBEJNROWUBQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 438.51, ALogP 5.21, HBA 5, HBD 2, PSA 86.17, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCNC(=O)OCc1cn(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IHOKSZPMJFZVOM-CXOSAIITSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1372.57
Compound (SMILES): Cc1c(NC(=O)c2nc3c(s2)CN(CC(=O)O)CC3)cccc1-c1ccccc1
InChIKey: NDPCCNFWJYWCCB-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 407.5, ALogP 3.81, HBA 5, HBD 2, PSA 82.53, QED 0.67
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccc(C(F)(F)F)cc1
InChIKey: CXBJGZKOBRFBAC-AATRIKPKSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human full length FTO expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells using 3-methylthymidine as substrate incubated for 1 hr by HPLC analysis
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.32, ALogP 2.09, HBA 4, HBD 3, PSA 108.39, QED 0.53
Compound (SMILES): Cc1cn(-c2cccnc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: VYDIRGPHOSFDPM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP 2.02, HBA 5, HBD 1, PSA 81.06, QED 0.8
Compound (SMILES): COc1ccc(/C=C2/SC(=S)C(Nc3nc4c(cnn4-c4ccccc4)c(=O)n3-c3ccccc3)C2=O)cc1OC
InChIKey: VZFSDYNQLFGJKX-LFVJCYFKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) at 40 uM relative to control
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 581.68, ALogP 5.05, HBA 11, HBD 1, PSA 100.27, QED 0.21
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](OC)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: ZIQABFNYIRETPN-GPDRCSLYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 486.58, ALogP 4.59, HBA 6, HBD 1, PSA 71.47, QED 0.56
Compound (SMILES): CNCc1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(F)c1
InChIKey: UCUVIFYGOBXXKX-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 354.36, ALogP 3.02, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): CCCCc1c(C(=O)O)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIKey: QENUTBGPDYEMED-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) by competition radioligand binding assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 371.46, ALogP 4.23, HBA 4, HBD 1, PSA 76.37, QED 0.7
Compound (SMILES): CCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=N)N.Cl
InChIKey: NNUMTYLUQASJLS-WPDLWGESSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.54, ALogP 3.45, HBA 3, HBD 5, PSA 102.36, QED 0.13
Compound (SMILES): O=C(c1ccc(Nc2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)cc1)N1CCNCC1
InChIKey: FVOHILVWBMWZOL-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 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 448.48, ALogP 3.62, HBA 5, HBD 3, PSA 85.94, QED 0.43
Compound (SMILES): NOC(=O)c1ccc(CCCC2Nc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc3NC2=O)cc1
InChIKey: MGBOJXWZMNGLBR-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 515.57, ALogP 2.23, HBA 9, HBD 3, PSA 142.78, QED 0.4
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(Cn2ccnc2)cc1
InChIKey: VRCUMULLGAIVBA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using androstenedione as substrate assessed as reduction in 3H2O formation preincubated for 5 mins in presence of NADPH followed by microsomal protein addition and measured after 3 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 278.31, ALogP 2.87, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1O
InChIKey: DTBVCLNAXBEKCA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 13722 nM (pChEMBL 4.860000133514404)
Descriptors: MW 385.4, ALogP 3.68, HBA 5, HBD 3, PSA 112.93, QED 0.6
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C(=O)CCC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: YODNBIFVKLKREB-VAVNGLLHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 57016.43 nM (pChEMBL 4.239999771118164)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): O=C(CCCCCCN1C=Cc2ccccc2C1)NO
InChIKey: AHJWZSNHXFBPGB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) at 5uM
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 274.36, ALogP 2.93, HBA 3, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): CCCCc1nc2ccc(C3CC(c4ccc(C)cc4)=NO3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: QUMILUYDCVBAIG-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Homo sapiens
UniProt: P01019
Assay: Inhibition of angiotensin II (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 838.03, ALogP 11.12, HBA 9, HBD 0, PSA 100.08, QED 0.11
Compound (SMILES): O=C1N(Cc2ccccc2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: GPQMTMACUICRFG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 396.45, ALogP 4.03, HBA 3, HBD 1, PSA 69.3, QED 0.57
Compound (SMILES): COc1ccc([C@@H]2CCN(Cc3ccccn3)C(=O)[C@@H]2NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: JEWGZKROTZDNFF-XZOQPEGZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in CHO cells assessed as increase in calcium flux incubated for 50 mins by FLIPR calcium 5 dye based fluorescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.5, ALogP 3.94, HBA 4, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1
InChIKey: CMINOYFQBBLFJK-XMMPIXPASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL cells assessed as inhibition of LTB4 formation preincubated for 5 mins followed by calcium ionophore A23187 addition and measured after 6 min by HPLC analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 389.5, ALogP 5.95, HBA 3, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: IQVWSROYHAVGAA-SOFGYWHQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 280.32, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.64
Compound (SMILES): O=[N+]([O-])C1=CCC(SCCCCCCO)c2nonc21
InChIKey: LYDJDASBXRVTGF-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of human GSTP1-1 expressed in Escherichia coli assessed as inhibition by fluorescence based analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.35, ALogP 2.42, HBA 7, HBD 1, PSA 102.29, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: RPNITVPSKXJRML-ZFXBFDPNSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Antagonist activity at pA2 (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 541.43, ALogP -3.36, HBA 14, HBD 8, PSA 298.64, QED 0.14
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1
InChIKey: OHMDMLMWQNQLRF-JXMROGBWSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 306.33, ALogP 2.57, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): Cc1ccccc1Cn1cnc2ccc(-c3cc(NC(=O)c4ccc(NC5CCN(C)CC5)cc4)n[nH]3)cc21
InChIKey: LFTHZCQKUJZIGI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 519.65, ALogP 5.54, HBA 6, HBD 3, PSA 90.87, QED 0.26
Compound (SMILES): O=C1N=NC(=O)/C(=C\Nc2ccc(-c3nc4ncccc4[nH]3)cc2)C(=O)N1
InChIKey: YZMKTUUTLUIWJN-FLIBITNWSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using TMB as substrate by spectrophotometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.32, ALogP 2.15, HBA 6, HBD 3, PSA 141.56, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIKey: IHHZYAJUAFGRKM-YTIHOSAGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.48, ALogP 4.19, HBA 5, HBD 2, PSA 93.73, QED 0.34
Compound (SMILES): NCCc1c[nH]c2ccc(Oc3ccccc3)cc12
InChIKey: ZURXROHPCVOMGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in methanol induced HEK293 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 252.32, ALogP 3.46, HBA 2, HBD 2, PSA 51.04, QED 0.75
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](CCCCCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: NKLXQVGUAXCIDY-RLZZUSTFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 330.37 nM (pChEMBL 6.480000019073486)
Descriptors: MW 430.63, ALogP 6.89, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): CSc1nn(-c2ccc(Br)cc2)c2nc(C)nc(Nc3ccc(OCCCC[N+](=O)[O-])cc3)c12
InChIKey: NLWUJGSGLISBON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 543.45, ALogP 5.79, HBA 9, HBD 1, PSA 108, QED 0.12
Compound (SMILES): COc1ccc2c3ccnc(Cl)c3n(CC=N)c2c1
InChIKey: QYPINDWRCWPXLY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 273.72, ALogP 3.5, HBA 4, HBD 1, PSA 50.9, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc(OC)c1OC
InChIKey: DHCXCQRUKQXNML-BQYQJAHWSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 366.38, ALogP 2.58, HBA 8, HBD 0, PSA 88.36, QED 0.47
Compound (SMILES): COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=S)N23)cc1
InChIKey: KDLUISXYQXUZPG-VWNXMTODSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH in human HeLa cells assessed as reduction in hypoxia-induced VEGF expression incubated for 48 hrs by ELISA assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.03, ALogP 5.61, HBA 3, HBD 1, PSA 48.57, QED 0.5
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: CMVAUDUHORHIDN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 513.43, ALogP 5.7, HBA 8, HBD 1, PSA 97.6, QED 0.29
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc(CNCCO)cc(C)c2o1
InChIKey: MHIGPOAVCFTBOP-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 430.5, ALogP 4.63, HBA 6, HBD 2, PSA 76.75, QED 0.43
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CCCC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: MYBVKWFBOMCXHW-WERNOVKHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1798.87 nM (pChEMBL 5.75)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NCc1nc(-c2cccc(C)c2)no1
InChIKey: UTBNKZYDTKNQFA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 35220 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.4, ALogP 3.76, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc(C2CCCCC2)cc1
InChIKey: OVKMQDFQPDXQFD-UHFFFAOYSA-N
Target: Sphingolipid delta(4)-desaturase DES1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15121
Assay: Inhibition of DES1 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 295.38, ALogP 4.69, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)NCCc5ccc(OC)cc5)[C@H](C(=O)NCCc5ccc(OC)cc5)C4)cc3)C[C@H]2C(=O)NCCc2ccc(OC)cc2)cc1
InChIKey: WFMNAZPGUBONGV-SGGCHTPCSA-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 981.16, ALogP 4.53, HBA 10, HBD 4, PSA 193.94, QED 0.08
Compound (SMILES): COC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: BOFARGARHKUALD-DWRUDVCFSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 807.95, ALogP 4.25, HBA 7, HBD 3, PSA 154.22, QED 0.18
Compound (SMILES): C/C(=N\NC(=O)C1CC(c2ccccc2)=NO1)c1ccc(C)cc1
InChIKey: BKFWHGHJKTZDPF-XSFVSMFZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAO-B using p-tyramine as substrate incubated for 15 mins followed by substrate addition and measured for 15 by microplate fluorescence reader analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 321.38, ALogP 3.03, HBA 4, HBD 1, PSA 63.05, QED 0.69
Compound (SMILES): COCCCC12CNCC1C2NC(=O)c1nn(C(C)C)c2ccccc12
InChIKey: HRLRHSCKLVCMAH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 2.36, HBA 5, HBD 2, PSA 68.18, QED 0.75
Compound (SMILES): C=CC(=O)Nc1ccc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)cc2)cn1
InChIKey: JZWUGOKMTCDZHV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant His-tagged human FGFR4 (781 to 1338 residues) expressed in insect cells incubated for 1 hr by caliper mobility shift assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 554.57, ALogP 5.41, HBA 6, HBD 3, PSA 98.83, QED 0.32
Compound (SMILES): Cc1n[nH]c2ccc(-c3nc4cnc(N5CCN(C)CC5)cn4c3Nc3ccc(Br)cc3)cc12
InChIKey: BCRDUNKQIPRBII-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 517.44, ALogP 4.84, HBA 7, HBD 2, PSA 77.38, QED 0.36
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)C)nc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: FGIBTBHZTYGIIV-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 533.63, ALogP 8.46, HBA 7, HBD 0, PSA 83.95, QED 0.24
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5ncc[nH]5)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: MGOMPRSRJFHKLX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 1788 nM (pChEMBL 5.75)
Descriptors: MW 624.75, ALogP 2.55, HBA 11, HBD 3, PSA 161.57, QED 0.27
Compound (SMILES): CCCCN1CCN(CCN2c3ccccc3Sc3ccccc32)CC1
InChIKey: CDYDLJWPJUONLS-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 = 2903 nM (pChEMBL 5.539999961853027)
Descriptors: MW 367.56, ALogP 4.71, HBA 4, HBD 0, PSA 9.72, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)OC(Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIKey: UUJUYBNVEPPGSK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 in inactivated condition by automated patch-clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.47, ALogP 4.31, HBA 4, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: STVGNKQOIYIMAK-IFOJLSRYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human HPSE assessed as residual amount of heparin using porcine heparin as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 704.81, ALogP 5.32, HBA 12, HBD 6, PSA 209.51, QED 0.06
Compound (SMILES): NC(=S)N1N=C(N)/C(=C\c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)C1=O
InChIKey: HWLPLACBMBIRRJ-MHWRWJLKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.9, ALogP 2.93, HBA 6, HBD 2, PSA 102.53, QED 0.5
Compound (SMILES): O=C1N=C2Oc3ccccc3CC2C(=O)N1c1ccccc1
InChIKey: KIZSBMFOVIAQKN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SIRT1 expressed in Escherichia coli using Fluor de Lys-SIRT1/2 substrate in presence of NAD+ by fluorescence microplate reader analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 292.29, ALogP 2.8, HBA 3, HBD 0, PSA 58.97, QED 0.81
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CO)c4F)ncnc3n(C)c2=O)CC1
InChIKey: WIDWSMBLKPHHHU-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 503.53, ALogP 3.45, HBA 7, HBD 2, PSA 100.35, QED 0.53
Compound (SMILES): CCc1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
InChIKey: BVLPPHNZUKYMQB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by Ub-PLA2 assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.25, ALogP 5.68, HBA 4, HBD 0, PSA 43.14, QED 0.53
Compound (SMILES): Cc1cc(-c2ccc(C(=O)O)c(OCc3ccccc3)c2)cc(C)c1Cl
InChIKey: APBNMLAWWUGORC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescein tagged Bak BH3 peptide from MCL-1 (172 to 327 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 366.84, ALogP 5.9, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CCF)[C@@H]1CCC2=O
InChIKey: IHPVHSZMKCBMDF-VDWQKOAOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 699.84 nM (pChEMBL 6.159999847412109)
Descriptors: MW 318.43, ALogP 4.43, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): CCOc1ccc([N+](=O)[O-])c(N/N=C/c2ccco2)n1.Cl
InChIKey: UPINIMVFLKUQRA-FNXZNAJJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence microplate reader assay
Measurement: IC50 = 10640 nM (pChEMBL 4.96999979019165)
Descriptors: MW 276.25, ALogP 2.43, HBA 7, HBD 1, PSA 102.79, QED 0.49
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3)c2cc1C(N)=O
InChIKey: MRMCWRMZOPWZEI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 514.59, ALogP 4.67, HBA 8, HBD 3, PSA 133.39, QED 0.31
Compound (SMILES): O=c1cc(CCCCCl)c2c(=O)[nH]c(=S)[nH]c2o1
InChIKey: MPGUIRLUDNXCFU-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at FFA2 (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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.74, ALogP 2.1, HBA 4, HBD 2, PSA 78.86, QED 0.51
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cccc(N4CCCCC4)c3)c2C)c1
InChIKey: NYOSQPPBOJHIIK-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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 421.5, ALogP 3.84, HBA 7, HBD 1, PSA 81.51, QED 0.65
Compound (SMILES): Cc1nnc([C@@]2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)n[nH]c5n4)C[C@@H]32)s1
InChIKey: QWZALDGIRNANHU-KOBKJTCASA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 493, ALogP 2.68, HBA 10, HBD 2, PSA 127.32, QED 0.39
Compound (SMILES): Cc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1CN1CCOC[C@H]1C
InChIKey: ULBHGKXUHYSORN-MRXNPFEDSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of SIRT6 (unknown origin) deacetylase activity
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 681.43, ALogP 6.03, HBA 6, HBD 2, PSA 104.81, QED 0.3
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(OC2CCNCC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: JGCMQALWSTZHLW-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 564.75, ALogP 5.1, HBA 6, HBD 2, PSA 66.07, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1ccc(C(=O)N2CCC(O)(Cn3cnn4cccc4c3=O)CC2)cc1
InChIKey: ZBPGMHYSNYCPJF-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 456.5, ALogP 2.39, HBA 7, HBD 1, PSA 96.91, QED 0.47
Compound (SMILES): COc1cc(/C=C2\CC(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=NO)c(Br)c(OC)c1OC
InChIKey: YPFAZJPCADRMDY-DVWYDMIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant 6His-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) autophosphorylation expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins followed by ATP and MgCl2 addition measured after 60 mins by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 641.35, ALogP 6.99, HBA 8, HBD 1, PSA 87.97, QED 0.25
Compound (SMILES): Cc1ccc(CC(=O)N2CCC(O)(c3cccc(O)c3)C(CN(C)C)C2)cc1
InChIKey: JPGJTWGGJSUXMK-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 382.5, ALogP 2.54, HBA 4, HBD 2, PSA 64.01, QED 0.83
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: TZDPVIZDUKKSIN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human HSL
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 428.43, ALogP 3.62, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CN(Cc1cccc(F)c1)c1ccn2ncc(C(=O)NC3CCOCC3)c2n1
InChIKey: YNFJJMJDSZCVFB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRAK (unknown origin) incubated for 30 mins by caliper mobility shift assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 383.43, ALogP 2.41, HBA 6, HBD 1, PSA 71.76, QED 0.73
Compound (SMILES): COc1ccc(C)c(C)c1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccco1
InChIKey: ORESKGGQJLNTCM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 440.52, ALogP 4.3, HBA 5, HBD 1, PSA 88.85, QED 0.64
Compound (SMILES): CCCc1ccc(/C=C2\S/C(=N/c3nnc(C)s3)NC2=O)cc1
InChIKey: YKNCJERKGJVFOO-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 344.47, ALogP 3.69, HBA 6, HBD 1, PSA 67.24, QED 0.86
Compound (SMILES): CCOC(=O)C1=Cc2ccc(-c3cccc(C#N)c3)cc2N=C(N)C1
InChIKey: YHRYTTWRVKXODS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK-Blue hTLR8 cells
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 88.47, QED 0.87
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCN(CC3(F)CCOCC3)CC2)c2ccccc21
InChIKey: SZPRGLALXVSJSU-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 402.51, ALogP 3.33, HBA 5, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): CCc1nc2ccccc2n1-c1nncc(Nc2ccc(C(F)(F)F)cc2)n1
InChIKey: YPLAHTOPRYAYHA-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 384.37, ALogP 4.54, HBA 6, HBD 1, PSA 68.52, QED 0.56
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2C[C@@H](O)C(OC(C)=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: WOLSPDLBYANOAU-ZJMSKHNPSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 488.49, ALogP 1.87, HBA 10, HBD 1, PSA 138.57, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIKey: SVGKFJPZWBBIIE-YCRREMRBSA-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 5 to 10 mins by fluorometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.24, ALogP 4.29, HBA 3, HBD 0, PSA 51.21, QED 0.61
Compound (SMILES): O=C(O)c1ccc(N2CCC3(CC2)CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)CO3)nc1
InChIKey: HZVXVNCDKOMVMV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) incubated for 180 mins by TR-FRET assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 559.54, ALogP 5.56, HBA 8, HBD 1, PSA 107.15, QED 0.38
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCN(CC(C)(C)O)CC2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: OLBZGSQZXOFDNN-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 358.49, ALogP 2.58, HBA 5, HBD 2, PSA 70.39, QED 0.86
Compound (SMILES): Fc1ccc(-n2ncc3c(-c4cncnc4NC4CC4)ccnc32)cc1
InChIKey: KEUAVSKOBJXCNE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 346.37, ALogP 3.59, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)[O-])c2)n1Cc1ccccc1Cn1c(-c2cccc(OS(=O)(=O)[O-])c2)nc2ccccc2c1=O.[Na+].[Na+]
InChIKey: BFAOAAAEONTLBD-UHFFFAOYSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 738.76, ALogP 4.9, HBA 12, HBD 2, PSA 196.98, QED 0.18
Compound (SMILES): Cn1ncc2c(-c3cccc(NC(=O)c4nc5c(s4)CNCC5)c3Cl)cccc21
InChIKey: YRRIOKPKICGDHP-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 423.93, ALogP 4.25, HBA 6, HBD 2, PSA 71.84, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: JPOLIYSRFJNABD-PTSFUBOJSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 preincubated for 30 mins followed by EGF(A) addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1710.13
Compound (SMILES): O=C1N(c2ccccc2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: DOLYBFURUMOFFO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 382.42, ALogP 4.04, HBA 3, HBD 1, PSA 69.3, QED 0.58
Compound (SMILES): COC[C@@H](NC(=O)C1(C)CCCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: TZHJMISTQRDJHE-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 461.54, ALogP 3.08, HBA 8, HBD 2, PSA 136.35, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2cc(-n3ncc4ccc(CC5(C#N)CCC5)cc43)ncn2)C[C@H](C)N1C
InChIKey: QMYDAGYVUISTFU-HDICACEKSA-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 415.55, ALogP 3.58, HBA 7, HBD 0, PSA 73.87, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)Nc3ccccc3)C[C@]21C
InChIKey: LXCVAFDQNPRXSY-PEVIRZATSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor assessed as inhibition constant
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 485.53, ALogP 2.67, HBA 8, HBD 1, PSA 125.07, QED 0.51
Compound (SMILES): CCCCCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O
InChIKey: BDFPVHFNYFCWEW-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 = 25820 nM (pChEMBL 4.590000152587891)
Descriptors: MW 334.83, ALogP 2.68, HBA 4, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): CC(=O)N1CCOc2c1ccc1ncnc(Nc3cccc(Br)c3)c21
InChIKey: HIGXXTJCUDZPMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation by Kinase-Glo luminescent assay
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 399.25, ALogP 3.88, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): C=CC(=O)N1CC[C@H](n2nc(C(=O)Nc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: HZLLOAHTNOGYBJ-ZDUSSCGKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic domain FGFR2 (8 to 134 residues) incubated for 120 mins by mobility shift assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 437.46, ALogP 1.64, HBA 9, HBD 2, PSA 137.49, QED 0.56
Compound (SMILES): Cc1c(COc2ncc(CN3CCCCC3C(=O)O)cc2Br)cccc1-c1ccccc1
InChIKey: CLFYIQLVFQRSPR-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/PD-L1 interaction
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 495.42, ALogP 5.84, HBA 4, HBD 1, PSA 62.66, QED 0.45
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCN(S(C)(=O)=O)CC1
InChIKey: DCGLKBNHAXHIQL-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 649.82, ALogP 3.29, HBA 10, HBD 1, PSA 143.96, QED 0.22
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3C)c12
InChIKey: PJFITONFEILXMV-LKFAGKCCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged KRAS G12D mutant (unknown origin) using biotinylated KRPep-2d as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 615.73, ALogP 6.28, HBA 8, HBD 1, PSA 83.84, QED 0.27
Compound (SMILES): CCCCCSc1nc(Nc2ccccc2Cl)c2cn[nH]c2n1
InChIKey: RVLHRAMEWPTKLX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 347.88, ALogP 5.03, HBA 5, HBD 2, PSA 66.49, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)C1c1ccc(Br)cc1
InChIKey: YYNQZTNUIPOJBV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measured at 60 mins interval for up to several hrs by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 512.36, ALogP 4.7, HBA 7, HBD 1, PSA 115.77, QED 0.35
Compound (SMILES): COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1C1=CCOC1=O
InChIKey: MHRCICBXWGKYFB-YJBOKZPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 364.4, ALogP 2.63, HBA 5, HBD 1, PSA 71.63, QED 0.83