lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: UDRDNZQEHZCEMH-PFBDATDESA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP tagged rat apelin receptor expressed in CHO cell membrane incubated for 3 hrs by gamma counter analysis
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 2227.5
Compound (SMILES): C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)cc1
InChIKey: FMQKBLFJHXUHMS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 by SPR analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 628.69, ALogP 3.94, HBA 9, HBD 2, PSA 139.42, QED 0.27
Compound (SMILES): CC(C)CC(=O)c1sc(-c2cccc(F)c2)nc1O
InChIKey: MKSKGRCROTVDLH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 279.34, ALogP 3.88, HBA 4, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3C2CC2)cc1Cl
InChIKey: MGIMWKFPAGQBGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.76, ALogP 3.57, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)cc1
InChIKey: GTSMAEYGRDFLDK-XDJHFCHBSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 365.5, ALogP 4.14, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): CCCOC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIKey: ODVQLXVRAUDBCL-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-p-nitroaniline as substrate assessed as inhibition constant
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.54, ALogP 6.12, HBA 5, HBD 2, PSA 82.17, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cn3c(c2-c2ccc(Cl)cc2)CCC3)cc1
InChIKey: PFNOXWNLYORGBO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 371.89, ALogP 4.83, HBA 3, HBD 0, PSA 39.07, QED 0.66
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: FJZLYGDCIBSPGQ-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant hexahistidine tagged human MT-SP1 (596 to 855 residues) expressed in Escherichia coli BL21 gold (DE3) cells using Boc-Leu-Arg-Arg-AMC as substrate measured every 30 secs for 10 mins by fluorescence based assay
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.53, ALogP 4.92, HBA 6, HBD 6, PSA 177.3, QED 0.15
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)Nc3ccc(-c4cccs4)cc3N)cc2)cc1
InChIKey: DLHKMCRBBLUAOD-YTTGMZPUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) at 10 uM
Measurement: IC50 = 62540 nM (pChEMBL 4.199999809265137)
Descriptors: MW 629.74, ALogP 6.72, HBA 6, HBD 5, PSA 138.34, QED 0.11
Compound (SMILES): CCOc1c(SSc2cnn(-c3cccc(F)c3)c(=O)c2OCC)cnn(-c2cccc(F)c2)c1=O
InChIKey: PECJJOKWYQUMNW-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA catalytic domain (60 to 206 residues) using Abz-LPETGDap(Dnp)-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured immediately by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 530.58, ALogP 4.65, HBA 10, HBD 0, PSA 88.24, QED 0.29
Compound (SMILES): C[C@@H](CO)Nc1nc(N)c(/[N+]([O-])=N/C#N)c(OCC2CCCCC2)n1
InChIKey: VKLOCUZCZFZGCR-FMDNFLHSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.4, ALogP 1.89, HBA 9, HBD 3, PSA 155.51, QED 0.29
Compound (SMILES): N#Cc1cccc(-n2cnc(C(=O)NC[C@H]3CCN(C#N)C3)n2)c1
InChIKey: SBEALMGULHSFTL-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 321.34, ALogP 0.67, HBA 7, HBD 1, PSA 110.63, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: YNNLGQPLZUUWST-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 418.5, ALogP 1.93, HBA 7, HBD 2, PSA 102.84, QED 0.5
Compound (SMILES): CC(C)=CCC12Oc3cc(O)c(C4C=C(C)CC(c5ccc(O)cc5O)C4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc12
InChIKey: XETHJOZXBVWLLM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6his/TEV-fused GST tagged SARS-CoV-2 MPro (1 to 306 residues) expressed in Escherichia coli RIL cells using 5-FAM-AVLQSGFR-Lys-(Dabcyl)-K-amide as substrate assessed as substrate cleavage preincubated for 30 mins followed by substrate addition and measured every 30 sec for 60 cycles by FRET based assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 708.72, ALogP 6.25, HBA 12, HBD 8, PSA 214.44, QED 0.08
Compound (SMILES): Nc1ncc(-c2cc(C3CC3)cc(N3C[C@@H]4C[C@H]3CO4)n2)nc1OC(F)F
InChIKey: GIRIQGHXPJDILQ-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 375.38, ALogP 2.58, HBA 7, HBD 1, PSA 86.39, QED 0.86
Compound (SMILES): CC(C)(O)C1CC(c2cc3c(ccn3-c3ccnc(N)n3)cn2)C1
InChIKey: UJQVDIRIOVTAAP-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 2.66, HBA 6, HBD 2, PSA 89.85, QED 0.77
Compound (SMILES): C/C(=N\OCc1cc(C(=O)O)ccc1C#N)c1ccc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)c(F)c1
InChIKey: GGUHXSJODBAHRF-YSYOEVFLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 346.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 609.53, ALogP 7.35, HBA 8, HBD 1, PSA 127.17, QED 0.11
Compound (SMILES): C/C(=N\OCc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl
InChIKey: ZGHVCHIVICMJSW-MHDJOFBISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 585.87, ALogP 8.4, HBA 6, HBD 1, PSA 94.15, QED 0.15
Compound (SMILES): COCC(NC(=O)c1ccccc1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: AJEVBUJADPHFFP-UHFFFAOYSA-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 = 11845 nM (pChEMBL 4.929999828338623)
Descriptors: MW 441.47, ALogP 2.42, HBA 8, HBD 2, PSA 136.35, QED 0.38
Compound (SMILES): COc1cc(OC)cc([SH](C)(=O)Nc2cc(Nc3ccc(N4CCOCC4)cc3)ncc2C#N)c1
InChIKey: RIAJZVVPQKQWQG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 2195 nM (pChEMBL 5.659999847412109)
Descriptors: MW 495.61, ALogP 3.58, HBA 8, HBD 3, PSA 108.74, QED 0.41
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CC3CCOCC3)c2n1
InChIKey: OMOVPCGGTUEFQK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in cryopreserved human PBMC assessed as IFN-alpha production after 24 hrs by MSD assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.38, ALogP 1.31, HBA 7, HBD 2, PSA 108.05, QED 0.78
Compound (SMILES): Clc1ccc(-c2[nH]ncc2-c2ccncn2)cc1
InChIKey: CSSUHQZFWVQCSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 256.7, ALogP 3.19, HBA 3, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3O)CC2)[C@@H]1N
InChIKey: SGJYZGIWNQUCGV-GXFFZTMASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wildtype SHP2 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.49, ALogP 1.96, HBA 10, HBD 3, PSA 132.52, QED 0.57
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2cccc(Cl)c2)s1
InChIKey: STYWNVQFZNBPMV-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 397.94, ALogP 4.15, HBA 8, HBD 1, PSA 80.66, QED 0.5
Compound (SMILES): CN1CCc2cc(Nc3ncc4c(=O)n(C5C=CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)ccc2C1
InChIKey: NHBSXIGAYOREOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 511.63, ALogP 4.22, HBA 9, HBD 2, PSA 101.1, QED 0.39
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NUPLHQVECFWOTQ-HMMYKYKNSA-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 by colorimetric assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 436.48, ALogP 0.17, HBA 8, HBD 3, PSA 177.38, QED 0.56
Compound (SMILES): Nc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O
InChIKey: ROZJKNASHFBEGF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin)
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 302.34, ALogP 2.68, HBA 4, HBD 2, PSA 76.7, QED 0.49
Compound (SMILES): Cc1ccc2c(=O)n(-c3ccc4cnn(CC[18F])c4c3)c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc2c1
InChIKey: OPSIWJQMKSUTMK-ZPJBFSETSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to PDE10A (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 553.59, ALogP 4.64, HBA 8, HBD 0, PSA 99.32, QED 0.26
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIKey: OIRUGIMQBBXNMQ-WKJPABOFSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Gallus gallus
UniProt: P12276
Assay: Inhibition of Fatty acid synthase in chicken liver using [3H]-acetyl CoA as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins in presence of NADPH by scintillation counting analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 971.32, ALogP 7.71, HBA 15, HBD 7, PSA 231.13, QED 0.02
Compound (SMILES): Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIKey: VVPQBKGWIPWVRW-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 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 490.64, ALogP 3.98, HBA 9, HBD 1, PSA 91.54, QED 0.45
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1cccc2ccccc12
InChIKey: ZWQWXJJGDDWFAL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.46, ALogP 5.76, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NCCOc2ccc(F)cc21
InChIKey: MRIINUNMFKXCIQ-SNVBAGLBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.35, ALogP 2.16, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): COc1cc(-c2cc(-c3cccc(-n4cnnn4)c3)no2)cc(OC)c1OC
InChIKey: IJJLIEBQDWVQAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 379.38, ALogP 3.01, HBA 9, HBD 0, PSA 97.32, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@]2(COP(=O)(O)O)C[C@H]12
InChIKey: RCWNDBGIAHMESJ-MOEZTCPLSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human P2Y1R in human 1321N1 cells
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 421.24, ALogP -0.05, HBA 9, HBD 5, PSA 203.14, QED 0.39
Compound (SMILES): Cc1nc2cc(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)ccc2[nH]c1=O
InChIKey: JYIXUQWYRALHAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3974 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.44, ALogP 4.37, HBA 5, HBD 1, PSA 89.12, QED 0.51
Compound (SMILES): COc1ccc(OCC(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)C3(C)C)cc1OC
InChIKey: XWPVHYBRIIHPSA-MQGCXBLESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 487.55, ALogP 0.78, HBA 7, HBD 2, PSA 123.27, QED 0.47
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(F)c(F)c3)C[C@@H]21
InChIKey: YAZLWQBKWOGOIO-ZUFXTUFISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 463.48, ALogP 1.04, HBA 5, HBD 2, PSA 104.81, QED 0.56
Compound (SMILES): O=C1CS/C(=N/c2nnc(-c3ccccc3O)s2)N1
InChIKey: AGIBPZYIAPZKDH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 292.35, ALogP 1.76, HBA 7, HBD 2, PSA 87.47, QED 0.88
Compound (SMILES): C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)CC2)C1
InChIKey: UJXQGAAQXCOWJI-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells incubated for 6 hrs by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.31, ALogP 1.65, HBA 5, HBD 2, PSA 76.12, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H]3C4CCC(=O)C=C4C(=O)C[C@H]3[C@@H]1CCC2=O
InChIKey: RAABIDLRUMZWOB-KTSCCIOFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 11994.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 286.37, ALogP 2.88, HBA 3, HBD 0, PSA 51.21, QED 0.69
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CCC1(O)c1cccc(O)c1
InChIKey: BAGLDFCFYIPXQM-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 452.47, ALogP 3.13, HBA 5, HBD 2, PSA 73.24, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n([C@@H]5C=CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: JJEGWIJBJXWVDU-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 5831 nM (pChEMBL 5.230000019073486)
Descriptors: MW 540.67, ALogP 3.98, HBA 10, HBD 2, PSA 104.34, QED 0.35
Compound (SMILES): NC(=O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: ZTWNTRJTNWAMJX-REOHCLBHSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 176.13, ALogP -2.97, HBA 4, HBD 4, PSA 129.72, QED 0.34
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCNCCN1CCOCC1
InChIKey: PFYVPMBVVWJTML-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 = 4199 nM (pChEMBL 5.380000114440918)
Descriptors: MW 355.51, ALogP 3.21, HBA 5, HBD 1, PSA 27.74, QED 0.8
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccc(Nc3ccnc4ccccc34)cc2)cc1)OCc1ccccc1
InChIKey: IYMVVPRGHKLCCF-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length N-terminal GST tagged DNMT1 (2 to 1632 residues) expressed in Sf9 insect cells using poly(dI-dC) as substrate by hotspot assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 488.55, ALogP 6.98, HBA 5, HBD 3, PSA 92.35, QED 0.23
Compound (SMILES): NC[C@@H](c1ccccc1)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: XFQSGUURGVJNCH-SFHVURJKSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.46, ALogP 3.51, HBA 4, HBD 1, PSA 59.22, QED 0.78
Compound (SMILES): Cc1cc(=O)c2c(c1=O)c1c(=O)c3ccccc3c1n2C(C)C
InChIKey: JTIHTJNJCDOGLQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.33, ALogP 2.79, HBA 4, HBD 0, PSA 56.14, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: LUUIKXAZKBQFRZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in human HeLa cells by Dual-Glo luciferase assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 297.35, ALogP 3.93, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CCn1nnc(-c2sc(-c3cccc(C)c3)nc2O)n1
InChIKey: PDSWXNGJWNFCMC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 287.35, ALogP 2.5, HBA 7, HBD 1, PSA 76.72, QED 0.8
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCc1ccccc1)OC(=O)CCCCCCCCCCC
InChIKey: GHVXJGGXNOCZGK-VSJLXWSYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 663.02, ALogP 8.7, HBA 7, HBD 2, PSA 107.72, QED 0.06
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5cccc(Cl)c5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: HJPSFWPXHJNVGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 571.09, ALogP 4.34, HBA 10, HBD 2, PSA 104.34, QED 0.31
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc([C@@](C)(O)CO)cc3)cn12
InChIKey: AOMPHWKJTUPEOB-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 298.34, ALogP 1.8, HBA 4, HBD 3, PSA 77.73, QED 0.69
Compound (SMILES): Fc1ccc(CN2CCCC23CCN(Cc2cn4ccccc4n2)C3)cc1F
InChIKey: MZEWTMVKHJXAGJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 382.46, ALogP 3.85, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2C[C@H]3C[C@@H]2CN3)n1
InChIKey: JKHBVOCOHYSWTQ-HUUCEWRRSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 437.45, ALogP 3.23, HBA 6, HBD 2, PSA 79.38, QED 0.64
Compound (SMILES): c1cncc(C[C@@H]2[C@@H](Oc3ccc4ccccc4n3)C3CCN2CC3)c1
InChIKey: CAYMRNQWSQYOLB-IRLDBZIGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 345.45, ALogP 3.71, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CC1(N)CCN(c2nc3ncc(Oc4cccc(Cl)c4Cl)nc3[nH]2)CC1
InChIKey: DJGQGOJHKJNVNK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 393.28, ALogP 3.77, HBA 6, HBD 2, PSA 92.95, QED 0.7
Compound (SMILES): CC1(C)Cn2c(CC(=O)O)c(-c3ccc(Cl)cc3)c(-c3ccccc3)c2C1=O
InChIKey: HXFGFGZDOOZLTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 393.87, ALogP 5.33, HBA 3, HBD 1, PSA 59.3, QED 0.65
Compound (SMILES): CC(c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C
InChIKey: AFDHTIFDRFSZDA-PKNBQFBNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human FXa assessed as inhibition constant
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 472.01, ALogP 3.86, HBA 5, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)(F)c1cncc(Br)c1
InChIKey: FIPFNIFTFHQBDR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 412.62, ALogP 5.73, HBA 3, HBD 0, PSA 43.1, QED 0.51
Compound (SMILES): COc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1
InChIKey: QWJHDFPZYMYNPX-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha stimulated STAT phosphorylation preincubated for 30 mins followed by IFN alpha stimulation for 15 mins by flow cytometry method
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 369.81, ALogP 3.72, HBA 6, HBD 3, PSA 102.16, QED 0.61
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)CN1CCOc3cc(N(CCC#N)C(=O)CCl)ccc31)c1nnc(C)n1-2
InChIKey: IEXUFNUFUSSKQI-PMERELPUSA-N
Target: Protein fem-1 homolog B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK73
Assay: Binding affinity to FEM1B (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 804.8, ALogP 5.98, HBA 11, HBD 2, PSA 157.84, QED 0.11
Compound (SMILES): CN(C(=O)c1nnc(Sc2c(Cl)cncc2Cl)s1)c1ccc2c(c1)S(=O)(=O)C=C2
InChIKey: BDUQBSRDPKRQJV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.4, ALogP 4.43, HBA 8, HBD 0, PSA 93.12, QED 0.54
Compound (SMILES): O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: OPWDYMVQCIGQRX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 16250 nM (pChEMBL 4.789999961853027)
Descriptors: MW 615.68, ALogP 6.09, HBA 8, HBD 1, PSA 98.13, QED 0.18
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC2CCCC2)c1
InChIKey: IUKHWCWIYUHQHR-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 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 644.82, ALogP 4.98, HBA 10, HBD 1, PSA 125.04, QED 0.16
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: BIKNVGUTLNWXJC-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 612.6, ALogP 4.27, HBA 10, HBD 0, PSA 191.25, QED 0.2
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]nc(F)c3c2)n1
InChIKey: AAYPRBWCBMLVGA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 416.44, ALogP 5.21, HBA 4, HBD 3, PSA 82.28, QED 0.37
Compound (SMILES): C=CCc1cc(-c2cc(CC=C)c(O)c(C(c3ccc(Cl)cc3)N3CCOCC3)c2)c(O)c(C(c2ccc(Cl)cc2)N2CCOCC2)c1
InChIKey: BHZXDWMZMVMHAJ-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 18580 nM (pChEMBL 4.730000019073486)
Descriptors: MW 685.69, ALogP 8.37, HBA 6, HBD 2, PSA 65.4, QED 0.15
Compound (SMILES): COc1ccc2c(c1)c(=O)c1ccccc1n2CCCCCCn1cc(CO[C@H]2C[C@H](O)[C@@H](CO)O2)nn1
InChIKey: AFCVZSDIZYSANN-OYUWMTPXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE by ellman's method
Measurement: IC50 = 85120 nM (pChEMBL 4.070000171661377)
Descriptors: MW 522.6, ALogP 3, HBA 10, HBD 2, PSA 120.86, QED 0.22
Compound (SMILES): [N-]=[N+]=Nc1ccc(/C=C/c2ccc(N=[N+]=[N-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: HYYYTIDWAIQGHI-SEPHDYHBSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) assessed as reduction in novel 58/33-dsDNA formation incubated for 1 hr by electrophoresis based DNA strand exchange assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.4, ALogP 4.23, HBA 6, HBD 2, PSA 206.26, QED 0.23
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5c(c4)OCCC5)nn32)CC1
InChIKey: QRGVGYQMJVEIGV-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.55, ALogP 2.76, HBA 7, HBD 2, PSA 111.71, QED 0.66
Compound (SMILES): COc1ccccc1-n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4(C)C)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: NGQGJGXHPKUCEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 551.65, ALogP 4.33, HBA 10, HBD 3, PSA 119.12, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc(C(C)C)c(-c3c(C)ccc4[nH]ncc34)c2C)c(C)c1
InChIKey: ZQCVIXSDRFKCQT-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 6 hrs by MSD assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.53, ALogP 5.59, HBA 4, HBD 2, PSA 75.6, QED 0.42
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](C#Cc2cccc(C(=O)Nc3ccccc3)c2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: BNFJDQLOGXHNTF-GUUNXTRESA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 594.58, ALogP -1.75, HBA 12, HBD 7, PSA 218.59, QED 0.15
Compound (SMILES): CCn1c(Cn2cc(-c3ccccc3)nn2)nn(CN2CCN(Cn3nc(Cn4cc(-c5ccccc5)nn4)n(CC)c3=S)CC2)c1=S
InChIKey: ITLNEOSGHAJOIA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using chromogenic substrate (Ac-PLG-[2-mercapto-4-methyl-pentanoyl]-LG-OC2H5) incubated for 60 mins by colorimetric assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 682.89, ALogP 4.03, HBA 16, HBD 0, PSA 113.4, QED 0.18
Compound (SMILES): CNC(=O)C[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C)c1ccc(-c2scnc2C)cc1
InChIKey: PTPPMFQIIPBSRV-IUBSTNSRSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 60 mins by FP based binding assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 587.72, ALogP 2.41, HBA 7, HBD 4, PSA 140.73, QED 0.36
Compound (SMILES): CN(Cc1cccc(-c2ccncc2)c1)C(=O)Oc1ccc(-c2ccccc2)cc1
InChIKey: CDDYEXHMEHZNPY-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human recombinant ABHD6 expressed in COS-7 cells in presence of FP-rhodamine labeled probe by SDS-PAGE based gel fluorescence scanning analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.47, ALogP 6.05, HBA 3, HBD 0, PSA 42.43, QED 0.41
Compound (SMILES): COc1ccc(-c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)cc1
InChIKey: CSJHKAPXYLZAOS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 388.43, ALogP 3.75, HBA 5, HBD 2, PSA 93.21, QED 0.67
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(F)cc1
InChIKey: CGYRUBDPKDIUJN-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 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 427.52, ALogP 4.54, HBA 3, HBD 3, PSA 91.06, QED 0.61
Compound (SMILES): NC1CCN(c2nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]2)CC1
InChIKey: JBNWHYLBOUOOIC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 395.41, ALogP 2.85, HBA 7, HBD 2, PSA 96.61, QED 0.7
Compound (SMILES): CN1CCCN[C@@H](Cc2ccc([S+](C)[O-])cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC1=O)C2=O
InChIKey: VVNPBFXLGKAIBW-BDZFXUJZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal his6-tagged human recombinant Mcl-1 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 740.75, ALogP 4.07, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5c(F)cc(F)cc5F)CC4)cc3)c2cc1Oc1ccc(N)cn1
InChIKey: SHTOMPHYWSORPF-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 615.57, ALogP 6.58, HBA 8, HBD 3, PSA 137.69, QED 0.16
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCCCCN1CCOCC1
InChIKey: HBYDYQPUADTROW-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 = 1339 nM (pChEMBL 5.869999885559082)
Descriptors: MW 354.52, ALogP 4.79, HBA 4, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: WYHIMLBLXVJQLL-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 < 1 nM (pChEMBL 9)
Descriptors: MW 418.5, ALogP 3.17, HBA 5, HBD 2, PSA 90.14, QED 0.46
Compound (SMILES): O=C(c1cccnc1-c1ccncc1)N1CCC(O)(Cc2ccccn2)CC1
InChIKey: CFUZDIHJEMMDOQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 374.44, ALogP 2.75, HBA 5, HBD 1, PSA 79.21, QED 0.76
Compound (SMILES): CC#CCN1C(N2CCC[C@@H](N)C2)=NC2C1C(=O)N(Cc1cccnc1C#N)C(=O)N2Cc1cccnc1C#N
InChIKey: WQOLTTZVROOXIF-BURHJUHKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-7-amido-4-methylcoumarin as substrate incubated for 30 mins by fluorescence analysis
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 536.6, ALogP 1, HBA 10, HBD 1, PSA 158.84, QED 0.55
Compound (SMILES): CCCCNC(=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)NCCCC
InChIKey: ZQURGVDHDGKYDB-UEKGFGGTSA-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 788.99, ALogP 4.24, HBA 6, HBD 4, PSA 157.02, QED 0.16
Compound (SMILES): CCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: OEBTWRYFDAUETA-ZMBIFBSDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist potency at human H1 receptor
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 467.01, ALogP 4.02, HBA 5, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(I)ccc4n3)o2)cc1
InChIKey: UCAMPIXJJOIHBI-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 41510 nM (pChEMBL 4.380000114440918)
Descriptors: MW 497.33, ALogP 6.81, HBA 3, HBD 1, PSA 63.33, QED 0.3
Compound (SMILES): CCC(=O)c1sc(-c2cccc(F)c2)nc1O
InChIKey: ANUOYWLYYBOAMH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Ion Channel Selectivity: In order to address more specifically the potential selectivity issues, a counterassay was carried out for compound 2 against TRPV1 and TRPV4 ion channels, both involved in the nociception (Jhaveri M D, et al 2005. Eur. J. Neurosci. 22 (2): 361-70, Brierley S M et al, 2008, Gastroenterology. 2008 June; 134 (7):2059-69) and towards TRPA1.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.28, ALogP 3.25, HBA 4, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): COc1ccc(-c2ccncc2)c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c1
InChIKey: NLMRQZHEKUEART-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 402.49, ALogP 3.97, HBA 4, HBD 1, PSA 62.66, QED 0.7
Compound (SMILES): CCn1c(=O)c2ccnn2c2cc(N)c(C(=O)NCc3cncnc3)cc21
InChIKey: KFIKODBQLOMHNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.38, ALogP 0.97, HBA 8, HBD 2, PSA 120.2, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1N
InChIKey: NEGVDLKFLSDEPA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant CYP1A1 (unknown origin) assessed as decrease in EROD activity using 7-ethoxyresorufin as substrate incubated for 15 mins by resorufin dye based spectrofluorimetry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 240.28, ALogP 3.86, HBA 1, HBD 2, PSA 41.81, QED 0.62
Compound (SMILES): CC(C)(C#N)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: MLQMADMRTHXHAM-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 306.36, ALogP 3.35, HBA 3, HBD 1, PSA 64.33, QED 0.93
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(CC)c(OC)c4)nn32)CC1
InChIKey: LBCWQLSBINGIBS-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 467.57, ALogP 3.01, HBA 7, HBD 2, PSA 111.71, QED 0.61
Compound (SMILES): CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: PWEZSVZZNYVITA-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 = 47.22 nM (pChEMBL 7.329999923706055)
Descriptors: MW 372.79, ALogP 3.91, HBA 5, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cccc(C(F)(F)F)c3)n2)cc(N2CCCC2=O)c1
InChIKey: KOYDKGKUPLDTLA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 486.5, ALogP 4.14, HBA 7, HBD 2, PSA 106.26, QED 0.49
Compound (SMILES): O=C(N1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: XQHUAJZFAQXNAE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 358.91, ALogP 4.21, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC(C)CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: PJPJJBJFQJJXGC-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.59, ALogP 4.02, HBA 6, HBD 1, PSA 99.86, QED 0.68
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)c1ccccc1
InChIKey: YQCVOKWATJURDZ-SFHVURJKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Binding affinity to Trypanosoma cruzi Cruzain assessed as inhibition constant
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.39, ALogP 2.15, HBA 3, HBD 3, PSA 97.78, QED 0.6
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccc(OC(F)(F)F)cc2COc2ccccc2CNC(=N)NC1=O
InChIKey: RVQWXYUBSZSICC-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 648.73, ALogP 4.94, HBA 6, HBD 7, PSA 163.69, QED 0.11
Compound (SMILES): NC(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: KXTJUYMAUOOXRM-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 1432 nM (pChEMBL 5.840000152587891)
Descriptors: MW 361.23, ALogP 4.01, HBA 3, HBD 2, PSA 72.94, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccncc2)c(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1
InChIKey: JFNGPMNUDJJGRZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 3.66, HBA 3, HBD 0, PSA 53.51, QED 0.69