lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(COc4cccc(F)c4)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
InChIKey: IOUZVTJNNWTRMC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 516.92, ALogP 4.31, HBA 6, HBD 2, PSA 109.84, QED 0.35
Compound (SMILES): CCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
InChIKey: YANFJUZPCPHVNG-QKBZBAIHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 572.71, ALogP 2.97, HBA 7, HBD 3, PSA 143.44, QED 0.32
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Oc3cccc(Cl)c3)c2)cc1O
InChIKey: IBJXBXCXJJSLMS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 341.75, ALogP 4.6, HBA 4, HBD 2, PSA 79.65, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(CN(CC2CC2)C(=O)NC(C)(C)C)c(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: ARHQGFNNEONRES-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at CDCA-activated FXR-LBD (unknown origin) assessed as antagonistic rate by TR-FRET FXR coactivator assay relative to control
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 544.72, ALogP 4.98, HBA 6, HBD 2, PSA 108.05, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c[n+](CCCO)c1ccc(F)cc21.[Br-]
InChIKey: NFQADDZNRWKZGI-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 2.81, HBA 2, HBD 1, PSA 33.34, QED 0.59
Compound (SMILES): COc1ccc(C(=O)COc2ccc(I)cc2)cc1
InChIKey: OSWJZWIRYGNBPB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.17, ALogP 3.56, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): CC(C)N(c1cc(N2CCOC[C@H]2C)nc(-c2cccc3[nH]ccc23)n1)S(C)(=O)=O
InChIKey: GRPUEGHDFGOXTK-OAHLLOKOSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 429.55, ALogP 3.02, HBA 6, HBD 1, PSA 91.42, QED 0.67
Compound (SMILES): Nc1ccc(-c2ccco2)cc1
InChIKey: QSKZDXHSTLCYPB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gs-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 167.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 159.19, ALogP 2.53, HBA 2, HBD 1, PSA 39.16, QED 0.65
Compound (SMILES): O=c1ccc2cc(-n3cc(CNc4ccc(Br)cc4)nn3)ccc2o1
InChIKey: NVTHGBZWUCGTAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.23, ALogP 3.75, HBA 6, HBD 1, PSA 72.95, QED 0.53
Compound (SMILES): CC(=O)c1coc(Cn2ncc(NC(=O)c3ncoc3-c3ccccc3)n2)n1
InChIKey: IDKULFCSGKWMQX-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) in HEK293 cells
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 378.35, ALogP 2.42, HBA 9, HBD 1, PSA 128.94, QED 0.51
Compound (SMILES): O=C(O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)Nc2cccc3ccccc23)[C@@H]1c1ccccc1
InChIKey: IVOGPSFDXMYVTN-CQJMVLFOSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human recombinant FABP3 assessed as inhibition constant
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 421.5, ALogP 5.68, HBA 2, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): O=C1CCC2(CC(c3ccccc3Cl)=NO2)C(=O)N1
InChIKey: BUCCPXBJMQOJMQ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 278.69, ALogP 1.64, HBA 4, HBD 1, PSA 67.76, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(Cc2ccccc2)C1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: QAGJBUHXUXXXNX-JTGDWONASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 500.6, ALogP 1.39, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2ncccn2)n1
InChIKey: UXVHPBOCBHCAMA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 519.61, ALogP 4.17, HBA 10, HBD 1, PSA 106.65, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: COVOAONOMYHKDP-TXAVNGFNSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.364 nM (pChEMBL 9.4399995803833)
Descriptors: MW 3942.42
Compound (SMILES): CCC(Cc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)O
InChIKey: DNLNXJZKJMGQHH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 321.38, ALogP 4.66, HBA 3, HBD 1, PSA 63.33, QED 0.72
Compound (SMILES): CCOC(=O)C(=O)Nc1ccc(C(C)=C(c2ccccc2)c2ccccc2)cc1
InChIKey: FBVWNAJISZDLCL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 385.46, ALogP 5.17, HBA 3, HBD 1, PSA 55.4, QED 0.37
Compound (SMILES): O=C(c1ccccc1)N1Cc2c(O)cc(O)cc2CC1c1cc(O)c(O)c(O)c1
InChIKey: HEZIXLWFZJDUDN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by UFLC-based fluorimetric analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 393.39, ALogP 3.15, HBA 6, HBD 5, PSA 121.46, QED 0.43
Compound (SMILES): CC(=O)N[C@@]1(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)CC1(C)C
InChIKey: LNEHOBMDKKUHHQ-SQVYLTPJSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 506.6, ALogP 1.13, HBA 5, HBD 4, PSA 141.83, QED 0.42
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1C(F)(F)F)c1cc(Cl)c(F)cc21
InChIKey: IQRADVJVGLEPFM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 396.73, ALogP 4.08, HBA 5, HBD 0, PSA 52.71, QED 0.46
Compound (SMILES): Clc1cccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: GFTVDKFRDANWES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 2393 nM (pChEMBL 5.619999885559082)
Descriptors: MW 405.93, ALogP 5.29, HBA 3, HBD 3, PSA 59.74, QED 0.42
Compound (SMILES): O=C1N[C@@H](CC2CCCCC2)C(=O)N1c1cncc2ccccc12
InChIKey: CESCHWCTTNAICA-INIZCTEOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease assessed as hydrolysis of quenched fluorogenic substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 323.4, ALogP 3.63, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=c1c2c3c(sc2ncn1CC1CC1)CNCC3
InChIKey: XFFAYJSAJFZLCD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 261.35, ALogP 1.51, HBA 5, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): O=C(CN(C(=O)Cc1ccc(C(=O)NO)cc1)c1ccccc1)NCc1ccccc1
InChIKey: ZJWSTYBTZXKCGE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal his/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.47, ALogP 2.7, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): COc1ccc(Sc2nc3ccccc3n2C(C)=O)cc1
InChIKey: ZLLVDUJCPCBEMZ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 11950 nM (pChEMBL 4.920000076293945)
Descriptors: MW 298.37, ALogP 3.86, HBA 5, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cn(Cc2ccccc2Cl)nn1
InChIKey: IJRWIGGCVAJCRE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of C-terminal His-tagged truncated form of human tyrosinase using L-DOPA as substrate by spectrophotometric assay
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 352.78, ALogP 2.78, HBA 5, HBD 0, PSA 68.09, QED 0.68
Compound (SMILES): CCCc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N(C)CCO)cc1
InChIKey: VZOWIAHYIFHTDC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 371.45, ALogP 0.73, HBA 7, HBD 5, PSA 154.24, QED 0.35
Compound (SMILES): CCCCNC(=O)CC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: ULRBAUVMGRJVES-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using chromogenic substrate incubated for 1 hr by microplate photometer analysis
Measurement: IC50 = 456.05 nM (pChEMBL 6.340000152587891)
Descriptors: MW 387.41, ALogP 1.02, HBA 6, HBD 3, PSA 155.71, QED 0.29
Compound (SMILES): CN1CC(O)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIKey: DXVSWMIEDCGUOP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 387.79, ALogP 3.15, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1nc(OCC(F)F)ccc21
InChIKey: HNLQDASQYZGDJL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 684.6 nM (pChEMBL 6.170000076293945)
Descriptors: MW 357.32, ALogP 2.31, HBA 7, HBD 0, PSA 74.83, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)sc2Oc2ccc(C)nc2)cc1
InChIKey: PVLFOGZABQHTEJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 368.41, ALogP 4.5, HBA 5, HBD 2, PSA 88.52, QED 0.69
Compound (SMILES): COc1ccc(-c2cc3[nH]nc(C4CC4)c3n(-c3ccc(OC(F)F)cc3)c2=O)cc1
InChIKey: JTWWXAUUAZCEKL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a (unknown origin) using methionine and ATP as substrate assessed as reduction in S-adenosyl-L-methionine formation incubated for 300 mins by RapidFire-Mass Spectrometry analysis
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 423.42, ALogP 4.87, HBA 5, HBD 1, PSA 69.14, QED 0.48
Compound (SMILES): C#CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)[C@H]1C
InChIKey: DYKLQWQETZOVEI-SECBINFHSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 134.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 359.34, ALogP 2.01, HBA 6, HBD 2, PSA 81.59, QED 0.64
Compound (SMILES): CC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CCN1
InChIKey: DNUGBODRUHPSOO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosphatase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.35, ALogP -0.21, HBA 5, HBD 3, PSA 98.74, QED 0.66
Compound (SMILES): CCOC(=O)n1c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: FOBFQHVMVUXULX-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 310.35, ALogP 3.64, HBA 5, HBD 0, PSA 53.35, QED 0.74
Compound (SMILES): Cc1c(CN2CCC(NCC(O)(Cn3ccnc3)c3ccc(Cl)cc3Cl)CC2)cccc1-c1ccccc1
InChIKey: QDWVKTJZSXXGBR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1(unknown origin) /biotin-tagged PD-L1 (unknown origin) interaction preincubated with PD-L1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 549.55, ALogP 6.31, HBA 5, HBD 2, PSA 53.32, QED 0.26
Compound (SMILES): O=C(Nc1ncc2ncc(-c3cn[nH]c3)cc2n1)NC1CCCC1
InChIKey: FTBVOTPFSOMUEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human ERK2 by discoverX kinome scan assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 323.36, ALogP 2.48, HBA 5, HBD 3, PSA 108.48, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(Cc2cccc(C(F)(F)F)c2)C1=O)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: IIRZRWSQPNYQNC-HQHXSWNVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 568.59, ALogP 2.4, HBA 6, HBD 3, PSA 133.91, QED 0.33
Compound (SMILES): CN1CCC(NC(=O)[C@H]2CC[C@H](NC(=O)c3cnc4nc3Nc3ccc(Cl)c(c3)OC/C=C\CN4)CC2)CC1
InChIKey: HZJTYICHFKEZPB-GAQYGLQYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 554.1, ALogP 3.73, HBA 8, HBD 4, PSA 120.51, QED 0.42
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN([11CH3])CC1
InChIKey: IBHNEKVLDKCEQY-JVVVGQRLSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.48, ALogP 3.51, HBA 6, HBD 2, PSA 83.72, QED 0.61
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: TZOWKIMGKWZTKR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 581.11, ALogP 7.78, HBA 5, HBD 1, PSA 82.79, QED 0.21
Compound (SMILES): OCCCn1c2ccccc2c2c3[nH]ncc3c3c4ccccc4[nH]c3c21
InChIKey: MCCPYPFETNIKSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 354.41, ALogP 4.69, HBA 3, HBD 3, PSA 69.63, QED 0.43
Compound (SMILES): CC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CCN1CC1CC1
InChIKey: OQPDERVPWWLGKN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosphatase assay
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.45, ALogP 0.91, HBA 5, HBD 2, PSA 89.95, QED 0.81
Compound (SMILES): CC(C)Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: JKSMFBOGDCRVRM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 525.53, ALogP 4.66, HBA 6, HBD 2, PSA 106.24, QED 0.38
Compound (SMILES): Cc1nc2c(-c3cccc(Cl)c3Cl)c[nH]c2cc1CN1CCNCC1
InChIKey: SSRQTWWMQTYMFK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 375.3, ALogP 4.25, HBA 3, HBD 2, PSA 43.95, QED 0.72
Compound (SMILES): COc1cccc(C2CC(=O)C(=CNCCN(C)C)C(=O)C2)c1
InChIKey: KDFFOBDYWHNALR-VBKFSLOCSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.4, ALogP 1.75, HBA 5, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): CC(=O)OCCCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: XVOOVVYKXMMPBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.79, ALogP 3.72, HBA 4, HBD 0, PSA 48.3, QED 0.44
Compound (SMILES): COc1cccnc1Nc1nccc(N2CCCn3nc(C#CC(C)(O)c4nccs4)cc32)n1
InChIKey: YCCZCIYRAJKNNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 432.61 nM (pChEMBL 6.360000133514404)
Descriptors: MW 474.55, ALogP 3.08, HBA 11, HBD 2, PSA 114.11, QED 0.42
Compound (SMILES): O=C1Nc2cccc(OC3CCCOC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: BNUXNMGESHTNHZ-DHDCSXOGSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 361.4, ALogP 3.61, HBA 4, HBD 2, PSA 76.24, QED 0.7
Compound (SMILES): C[C@@H]1COCCN1c1ccc2cnn(-c3cc[nH]n3)c2n1
InChIKey: VQCQDFOPTOVHOS-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 284.32, ALogP 1.37, HBA 6, HBD 1, PSA 71.86, QED 0.77
Compound (SMILES): COc1ccc(CN2CCC(c3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)CC2)cc1OC
InChIKey: CFDFRNBGCRZVMV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 660.77, ALogP 7.15, HBA 8, HBD 2, PSA 111.25, QED 0.15
Compound (SMILES): Nc1ccc(C#Cc2c[nH]c3ncc(-c4ccc5c(c4)OCC4COCCN54)cc23)cc1
InChIKey: RUTQLTPPJVGSHA-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 53.62 nM (pChEMBL 7.269999980926514)
Descriptors: MW 422.49, ALogP 3.81, HBA 5, HBD 2, PSA 76.4, QED 0.36
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C\CCN2
InChIKey: RVMVPBZDKHOVRJ-HYXAFXHYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.44, ALogP 2.69, HBA 7, HBD 4, PSA 114.19, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: UISJWYVNPLGIRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 484.94, ALogP 2.31, HBA 7, HBD 1, PSA 119.08, QED 0.66
Compound (SMILES): COc1cc(I)c(Cc2cc(OC)c(OC)cc2CC(=O)OC(C)(C)C)cc1OC
InChIKey: UIYQREMVBQNPNM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor expressed in CHO cells assessed as inhibition constant by HTRF method
Measurement: Ki = 1779 nM (pChEMBL 5.75)
Descriptors: MW 528.38, ALogP 4.8, HBA 6, HBD 0, PSA 63.22, QED 0.36
Compound (SMILES): C/C(=C(\c1ccccc1)c1ccc(NCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1cccc(Br)c1
InChIKey: KGFSKLFCKBZDIY-GIBOGKFOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 607.55, ALogP 8.54, HBA 4, HBD 2, PSA 71.33, QED 0.07
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccc5occc5c4)n3c2)cc1)N1CCOCC1
InChIKey: HMVSRLUUXHNABC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 126.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 423.47, ALogP 4.89, HBA 5, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCNCC5)nc4)cc23)cc1OC
InChIKey: FTVSHJTVHCOFQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 415.5, ALogP 3.72, HBA 6, HBD 2, PSA 75.3, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1cncs1
InChIKey: CJRUEVCKPKEJGM-HUASTKEASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 568.67, ALogP 3.58, HBA 7, HBD 3, PSA 126.49, QED 0.26
Compound (SMILES): CCCCCc1nc2c(N)nc3ccccc3c2n1CC1CCOC1
InChIKey: JAOLEENXPRVSKQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 338.46, ALogP 3.94, HBA 5, HBD 1, PSA 65.96, QED 0.69
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1ccn2S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LPACXTGOTAUOGY-OAQYLSRUSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 10165 nM (pChEMBL 4.989999771118164)
Descriptors: MW 549.66, ALogP 5.71, HBA 7, HBD 1, PSA 93.11, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc(F)cc3N)cc2)CC1
InChIKey: SQQPTZCZKUQICW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with deacetylase activation domain of NCOR2 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 333.8 nM (pChEMBL 6.480000019073486)
Descriptors: MW 328.39, ALogP 2.41, HBA 4, HBD 2, PSA 61.6, QED 0.85
Compound (SMILES): CN(CC(=O)O)Cc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: DSGJYJCKPGNCKG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 322.36, ALogP 3.53, HBA 4, HBD 1, PSA 66.57, QED 0.75
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)N1CCN(Cc2c(OC)cc(OCc3cccc(-c4ccccc4)c3C)cc2OC)CC1
InChIKey: PHQOBIYQJMOQHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 778.28, ALogP 9.06, HBA 10, HBD 1, PSA 107.51, QED 0.13
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: USZDDOBUMPPACY-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(=O)cc(C(=O)N[C@H]3CCC[C@H]3Nc3c(C(=O)N4CCOCC4)cc(C4CC4)cc3[N+](=O)[O-])c2c1
InChIKey: XRUIXDXMKWIHNW-RPBOFIJWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 575.62, ALogP 3.56, HBA 8, HBD 3, PSA 155.9, QED 0.27
Compound (SMILES): COc1cc(N2CCN(CC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIKey: FMJGPIISXIDKBO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 734.77, ALogP 1.48, HBA 12, HBD 5, PSA 211.06, QED 0.1
Compound (SMILES): CCCCN1CC(S(=O)(=O)Nc2ccc(CC)cc2)c2cccnc21
InChIKey: OOLAJPNSHGSTCD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) transfected in mouse FRT cells in presence of forskolin/VX-770
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 359.5, ALogP 3.75, HBA 4, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): CC(C)(O)c1cc2nc([C@H]3CC[C@H](CN4CC5(CC(CCNc6cccc7c6C(=O)N([C@@H]6CCC(=O)NC6=O)C7=O)C5)C4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: WDRJGMSUTPVXDH-JWCTYCETSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 871.98, ALogP 7.08, HBA 11, HBD 4, PSA 173.93, QED 0.11
Compound (SMILES): Cl.O=C(CN1CCCCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: OEPHIGZQKQVXNN-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 469.67, ALogP 5.27, HBA 3, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-c5cccnc5)c4)CC3)cc2)cc1OC
InChIKey: PVIKVYLLQSTRCH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 694.79, ALogP 7.76, HBA 8, HBD 2, PSA 123, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)C)C1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O
InChIKey: VZGWOSWOCUZBSM-USJZOSNVSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 454.38
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COS(N)(=O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VPJMXSZNJCDVKB-VFUWXHBOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Competitive inhibition of human CA IX using 4-nitrophenyl acetate as substrate
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 563.85, ALogP 6.8, HBA 5, HBD 1, PSA 95.69, QED 0.29
Compound (SMILES): CC(C)n1cnnc1-c1cccc(C(=O)Nc2cc(-n3cnc(C4CC4)c3)ccn2)n1
InChIKey: BAPLYSIEQOFOAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 414.47, ALogP 3.63, HBA 8, HBD 1, PSA 103.41, QED 0.52
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2-c2ccccc2)C1)c1c[nH]nn1
InChIKey: WMSBVXZOWAWWPP-SEWFUGIKSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 913.93, ALogP 4.18, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): Cc1csc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)N(C#N)Cc2ccc(Cl)cc2)C(C)(C)C)c1
InChIKey: ITKYKTTUSUUUEB-AZGAKELHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 580.15, ALogP 4.94, HBA 6, HBD 2, PSA 105.54, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccncc1
InChIKey: IMQHHAMYRKXVDR-UWDVWBIHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 562.64, ALogP 3.52, HBA 6, HBD 3, PSA 126.49, QED 0.26
Compound (SMILES): COc1ccc(-n2cc(COC(=O)C(C)c3ccc(CC(C)C)cc3)nn2)cc1
InChIKey: XKIWNSVAHBKFLM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 4467 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.49, ALogP 4.32, HBA 6, HBD 0, PSA 66.24, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1cccc(C(F)(F)F)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: AICFZQPLVSSSFU-QESAQDPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 568.59, ALogP 2.55, HBA 6, HBD 3, PSA 133.91, QED 0.33
Compound (SMILES): CN(CCCO[C@H]1C[C@@H](Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1)C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1
InChIKey: CKFOAVDINFHZIR-MOQYISRKSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 872.95, ALogP 6.04, HBA 12, HBD 4, PSA 188.09, QED 0.09
Compound (SMILES): COc1ccc(-c2cc3[nH]nc(C4CC4)c3n(-c3ccc(OC(F)F)cc3)c2=O)nc1
InChIKey: SVLCGUJSVAUAOI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.41, ALogP 4.26, HBA 6, HBD 1, PSA 82.03, QED 0.5
Compound (SMILES): CC1=C(C)C(=O)N(Nc2ccc3cccc(Cl)c3n2)C1=O
InChIKey: JZNIJKWFOIYNDZ-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 301.73, ALogP 2.92, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CC1=CC(=O)N(Nc2nc(C(F)(F)F)nc3cccc(C(F)(F)F)c23)C1=O
InChIKey: ZPXWVIOOSFOXON-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 2642 nM (pChEMBL 5.579999923706055)
Descriptors: MW 390.24, ALogP 3.31, HBA 5, HBD 1, PSA 75.19, QED 0.63
Compound (SMILES): CCC(F)(F)C(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cc(Cl)ccn3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: MSDLPSSVDHLWAE-ZKGKNJHHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 532.44, ALogP 4.85, HBA 5, HBD 0, PSA 76.57, QED 0.48
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cnc3ccc(-c4cccnc4)nn23)c1
InChIKey: WIBDMHLGFRWIBD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 356.31, ALogP 4.36, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): CCCCCCNNC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: JUEIFHACXBHLBJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with deacetylase activation domain of NCOR2 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 512.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 318.47, ALogP 2.25, HBA 4, HBD 2, PSA 47.61, QED 0.57
Compound (SMILES): COc1ccccc1C1CC(=O)C(=CNCCN(C)C)C(=O)C1
InChIKey: LTFMQHUUUFNBBB-QINSGFPZSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 316.4, ALogP 1.75, HBA 5, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3oc(C4CCCCC4)nc23)cc1Cl
InChIKey: WJFYZJUDEVMJTF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 412.32, ALogP 7.47, HBA 4, HBD 1, PSA 50.95, QED 0.38
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)c2cc(OCC)ccc2n1
InChIKey: NHSYBLNUXNFULS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of GST-tagged human FKBP51 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.42, ALogP 2.95, HBA 7, HBD 0, PSA 78.38, QED 0.31
Compound (SMILES): C#CCN1C(=O)[C@@H](C)N(CC#C)c2nc(Nc3ccc4c(N)n[nH]c4c3)ncc21
InChIKey: XCWZMDVHDKCZRP-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 386.42, ALogP 1.49, HBA 7, HBD 3, PSA 116.06, QED 0.58
Compound (SMILES): Cn1cncc1C(=O)N1CCN(C(=O)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)CC1
InChIKey: FLVIJLRODKDBON-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of DNA and substrate by chemiluminescent assay
Measurement: IC50 = 84.58 nM (pChEMBL 7.070000171661377)
Descriptors: MW 457.49, ALogP 1.66, HBA 6, HBD 2, PSA 130.21, QED 0.48
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)CC1
InChIKey: POSZZZFFLNLQCL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 465.56, ALogP 4.98, HBA 6, HBD 0, PSA 66.88, QED 0.37
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(OCc3c(-c5c(F)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIKey: PFXLFCNIINIUHQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 961.8 nM (pChEMBL 6.019999980926514)
Descriptors: MW 586.06, ALogP 7.42, HBA 7, HBD 1, PSA 88.69, QED 0.24
Compound (SMILES): Cl.FCCNc1nc(-c2ccc(I)cc2)nc2ccccc12
InChIKey: CKVTUNKDKVNCGV-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 35 mins by EROD assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 393.2, ALogP 4.28, HBA 3, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): COc1cc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)nc(OC)c1
InChIKey: MHUFSUBFZRJIHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 10.67 nM (pChEMBL 7.96999979019165)
Descriptors: MW 504.58, ALogP 3.09, HBA 12, HBD 2, PSA 123.34, QED 0.38
Compound (SMILES): N#CC(C#N)=C1C=C(/C=C/c2ccc(O)c(NC(=O)CCCCCCC(=O)NO)c2)Oc2ccc(O)cc21
InChIKey: NAMDRKOAKUVDTO-JXMROGBWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated with compound for 30 mins followed by substrate addition measured after 15 mins by fluorescence based assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 514.54, ALogP 4.67, HBA 8, HBD 5, PSA 175.7, QED 0.1
Compound (SMILES): COc1cc(N2CCN(C(=O)CCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIKey: SEXLPVSXRRLESN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 747.81, ALogP 3.45, HBA 11, HBD 4, PSA 199.03, QED 0.12
Compound (SMILES): CCC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CCN1C
InChIKey: TZIPFEPLPZPUHT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosphatase assay
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 357.41, ALogP 0.52, HBA 5, HBD 2, PSA 89.95, QED 0.81
Compound (SMILES): NC(N)=NC(=O)c1nc(Cl)c(N)cc1N
InChIKey: XDKYGJCSKBUQDD-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human Platelet assessed as reduction in 22Na+ uptake
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 228.64, ALogP -0.69, HBA 4, HBD 4, PSA 146.4, QED 0.28