lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)Oc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: JCSSSPSLZAMGLY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 528.96, ALogP 6.2, HBA 6, HBD 0, PSA 54.63, QED 0.28
Compound (SMILES): O=C(Nc1cncc(C(F)(F)F)c1)Nc1cnn2cc(Cl)nc2c1C1CC1
InChIKey: YNXXQXJOOCXLOF-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 < 100 nM (pChEMBL 7)
Descriptors: MW 396.76, ALogP 4.32, HBA 5, HBD 2, PSA 84.21, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cc2[nH]ccc2cc1Cl
InChIKey: KUBXRZZTSSCAIZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 305.16, ALogP 4.73, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): Cn1cc(COc2ccc3c(c2)CCN(C[C@@H](O)CNC(=O)c2ccnc(NC4CCC4)c2)C3)cn1
InChIKey: BYQCVLCSHPLFFI-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccccn3)cc12
InChIKey: IPZYZFHZNJVKMN-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 438.53, ALogP 3.36, HBA 5, HBD 4, PSA 116.34, QED 0.21
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNc1ccc(CC(=O)NO)cc1
InChIKey: INPZDDDYRRLPKM-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) protein-protein interaction by HTRF assay
Measurement: IC50 = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 453.54, ALogP 5.39, HBA 5, HBD 3, PSA 83.48, QED 0.25
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCC(=O)Nc1ccccc1N
InChIKey: OXVKVTGDCJRINZ-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) protein-protein interaction by HTRF assay
Measurement: IC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 480.61, ALogP 5.82, HBA 5, HBD 3, PSA 89.27, QED 0.2
Compound (SMILES): Cc1c(-c2ccc(F)cc2)ccc2nc(-c3cccc(CNCC(=O)O)c3)[nH]c12
InChIKey: PXHUAMYFSYGRLP-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.43, ALogP 4.52, HBA 3, HBD 3, PSA 78.01, QED 0.45
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCCC5)CC4)cc3)CC2)nc1
InChIKey: XQJOFRDWYUKCPR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 474.65, ALogP 5.14, HBA 5, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(C)(C)C)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: FJDSQFVTQIPORR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 438.57, ALogP 5.29, HBA 3, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccccc2C(F)(F)F)c2ccccc21.[Br-]
InChIKey: NKJIWWIFBFZUPN-SNYZSRNZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 252.25 nM (pChEMBL 6.599999904632568)
Descriptors: MW 665.58, ALogP 8.47, HBA 2, HBD 2, PSA 49.94, QED 0.13
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC[C@H]5CO)CC4)cc3)CC2)nc1
InChIKey: VVOHWUFMNGRYMK-GEVKEYJPSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 504.68, ALogP 4.5, HBA 6, HBD 1, PSA 78.79, QED 0.57
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: WDAMEOCOLAUOHS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 337.81, ALogP 3.72, HBA 5, HBD 1, PSA 89.73, QED 0.9
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MSUGUYPTEWUYIP-WUJWULDRSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.41, ALogP 0.85, HBA 4, HBD 5, PSA 137.31, QED 0.27
Compound (SMILES): C=CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CSc1ccccc1
InChIKey: VDACIBHOBKQNLZ-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) at 2 uM using Z-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.59, ALogP 3.79, HBA 4, HBD 2, PSA 75.27, QED 0.39
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1cc(C#Cc1ccccc1)n2Cc1ccc(Cl)cc1
InChIKey: LVJCXIWBMIECNA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 447.92, ALogP 2.99, HBA 6, HBD 1, PSA 69.16, QED 0.48
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2ccc3cc2OCCCCCCOc2cncc(c2)-c2nc(ncc2F)N3)CC1
InChIKey: VGAMNGROGFUPQB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 548.62, ALogP 4.49, HBA 8, HBD 2, PSA 118.57, QED 0.48
Compound (SMILES): CN1CCC(Nc2nc(N3CCCN(C)CC3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: QADHNTMWKKRUCF-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 454.67, ALogP 2.57, HBA 8, HBD 1, PSA 55.7, QED 0.69
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2c(Cl)cccc2Cl)c2ccccc21.[Br-]
InChIKey: ZGHARLJSNNAETP-JIDHJSLPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 194.55 nM (pChEMBL 6.710000038146973)
Descriptors: MW 666.47, ALogP 8.75, HBA 2, HBD 2, PSA 49.94, QED 0.13
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1CCCC1)n2Cc1ccc(Cl)cc1
InChIKey: HOFMSQDNRQOFAK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 416.91, ALogP 2.64, HBA 7, HBD 1, PSA 82.05, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)nn2)cc1
InChIKey: WHZOOPMHEYJNBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 4613 nM (pChEMBL 5.340000152587891)
Descriptors: MW 503.46, ALogP 3.73, HBA 7, HBD 2, PSA 129.2, QED 0.41
Compound (SMILES): COc1cc2oc(C(=O)c3cc(OC)c(OC)c(OC)c3)cc2cc1/C=C/C(=O)NO
InChIKey: TYROYUYLHPOXKO-AATRIKPKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length C-terminal FLAG-tagged human recombinant HDAC6 (1 to 1215 resides) extracted from Sf9 cells using fluorogenic HDAC as substrate by fluorescence based analysis
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 427.41, ALogP 3.22, HBA 8, HBD 2, PSA 116.46, QED 0.24
Compound (SMILES): Cc1nnc2n1N=C(c1ccccc1OCC(=O)NCCCNC(=O)COc1ccccc1C1=Nn3c(C)nnc3SC1)CS2
InChIKey: AQRYZGJGUXMIHT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) incubated for 60 mins by chemiluminescent assay
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 646.76, ALogP 2.28, HBA 14, HBD 2, PSA 162.8, QED 0.22
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCC(=O)NO
InChIKey: UPLBYBRHRHYVBJ-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) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.55, ALogP 4.41, HBA 6, HBD 3, PSA 92.71, QED 0.22
Compound (SMILES): COc1ccc(Nc2ncc(Br)c(Nc3ccc(OCCN(C)C)cc3C(N)=O)n2)cc1
InChIKey: UBZQKRQTHMVINB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of N-terminal GST-tagged human recombinant full length JNK2 expressed in baculovirus-infected Sf9 cells using p38 substrate and ATP as substrate incubated for 5 hrs by ADP-Glo Kinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 501.39, ALogP 3.77, HBA 8, HBD 3, PSA 114.63, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nccs2)cc1
InChIKey: BWAZVSKZDBBLMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 298.35, ALogP 1.43, HBA 5, HBD 3, PSA 114.18, QED 0.79
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OCCCCCCOc1cc(CCCCC)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: IVMXOPLTFBABOH-IYTFMMMVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 739.14, ALogP 14.22, HBA 4, HBD 0, PSA 36.92, QED 0.08
Compound (SMILES): C[C@H](O)C(=O)N1CCN(Cc2cc3nc(-c4cn(C)c(=O)c5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: BIIZRMOVMUFCNM-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta/p85alpha (unknown origin) incubated for 2 hrs in presence of ATP by ADP-kinaseGlo reagent based assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 537.65, ALogP 1.4, HBA 10, HBD 2, PSA 119.82, QED 0.39
Compound (SMILES): COc1ncc(C2CCC2)cc1C1(C(=O)NS(=O)(=O)c2cccc3c2CCCN3)CC1
InChIKey: ZIQMARSXQMPBQQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 441.55, ALogP 3.25, HBA 6, HBD 2, PSA 97.39, QED 0.71
Compound (SMILES): CCOC(=O)COc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: OXSWNFZLOYJIOW-RZDIXWSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 514.47, ALogP 5.18, HBA 6, HBD 2, PSA 95.12, QED 0.35
Compound (SMILES): COc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: QWBIDSSPKHDJRB-VSPYUBNUSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 543.67, ALogP 6.08, HBA 6, HBD 1, PSA 76.16, QED 0.27
Compound (SMILES): Cc1noc(-c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: RIHAUZKEFBPHOX-CZAAIQMYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.99, ALogP 6.44, HBA 6, HBD 3, PSA 130.76, QED 0.32
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccnc23)C1
InChIKey: UMSVVSTYLSAPLD-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 403.41, ALogP 3.92, HBA 6, HBD 2, PSA 74.17, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1
InChIKey: FSSCXMOXMOKELW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 433.49, ALogP 3.14, HBA 6, HBD 2, PSA 119.97, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NC(=O)N[C@@H](Cc2ccccc2)Cn2c[n+](Cc3ccc4ccccc4c3)c3ccccc32)c1.[Br-]
InChIKey: ALSQTFJTUAFIFO-WAQYZQTGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 327.4 nM (pChEMBL 6.489999771118164)
Descriptors: MW 539.7, ALogP 7.18, HBA 2, HBD 2, PSA 49.94, QED 0.2
Compound (SMILES): C[C@@H]1Cc2nc(NCc3cccc(Br)c3)[nH]c(=O)c2CN1Cc1cccc(C#N)c1
InChIKey: GWGDOXKARNKAJI-OAHLLOKOSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 464.37, ALogP 3.96, HBA 5, HBD 2, PSA 84.81, QED 0.6
Compound (SMILES): CC(=O)N1CCN(Cc2cc3nc(-c4cn(C)c(=O)c5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: WTNZEPHPKYVPCG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta/p85alpha (unknown origin) incubated for 2 hrs in presence of ATP by ADP-kinaseGlo reagent based assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 507.62, ALogP 2.04, HBA 9, HBD 1, PSA 99.59, QED 0.45
Compound (SMILES): O=C(N/N=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1cc2ccccc2cc1O
InChIKey: GAJZMJWWNAHHJQ-DJKKODMXSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO (unknown origin) using ssDNA as substrate incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 367.32, ALogP 2.63, HBA 7, HBD 4, PSA 145.29, QED 0.24
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](n2cc(CO)nn2)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: USHVMQHSMYNDIG-ROHBFGLGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at oxytocin receptor (unknown origin) expressed in CHO cells by IP-1 accumulation assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 628.76, ALogP 3.13, HBA 10, HBD 3, PSA 136.68, QED 0.28
Compound (SMILES): CCOC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)cc2O)cc1O
InChIKey: TZPGOHYKANQJGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChe (unknown origin) incubated for 0.25 hrs by DTNB-reagent based Ellman's method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 346.34, ALogP 2.82, HBA 7, HBD 3, PSA 113.29, QED 0.58
Compound (SMILES): COc1ccc(-c2c[nH]c3ccc(-c4ccc(N5CCN(C(=O)CCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)cc23)cc1OC
InChIKey: DFDJFKGJFCXBOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin)
Measurement: IC50 = 140.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 784.87, ALogP 5.09, HBA 10, HBD 3, PSA 162.61, QED 0.11
Compound (SMILES): O=C(Nc1cnccc1-c1ccc2c(c1)OCO2)c1c[nH]c2ncc(C3=CC=CC(=S)C3)cc12
InChIKey: BNEGEQLVOVMJHL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 466.52, ALogP 5.32, HBA 6, HBD 2, PSA 89.13, QED 0.4
Compound (SMILES): CCc1ccc2cnn(C)c2c1NS(=O)(=O)c1ccc(N2C[C@](O)(C(F)(F)F)CC2=O)nc1
InChIKey: ZEWSJJJZONSBLW-IBGZPJMESA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal recombinant human MALT1 (329 to 824 residues) extracted from baculovirus infected Sf21 cells using c-LRSR~Rhodamine110-DP as substrate by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 483.47, ALogP 2.36, HBA 7, HBD 2, PSA 117.42, QED 0.58
Compound (SMILES): CCCCCCCCCc1cc(OCC2CCCCC2)cc(=O)[nH]1
InChIKey: FNZYMYSYWFBZBQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 333.52, ALogP 5.63, HBA 2, HBD 1, PSA 42.09, QED 0.53
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CC[C@@H](CO)C5)CC4)cc3)CC2)nc1
InChIKey: WKKUUOMHNUZUDE-DXDQHDRFSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 504.68, ALogP 4.36, HBA 6, HBD 1, PSA 78.79, QED 0.58
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(N[C@H](CC(=O)NC)CC(C)C)nc(-c4cccc(OC)c4Cl)n3)CC2)C1
InChIKey: DEDZMTLXTZRZKB-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 556.11, ALogP 3.78, HBA 8, HBD 2, PSA 112.58, QED 0.43
Compound (SMILES): C=CC(=O)NC1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: VSAFZQBMLAUDDP-ZGTCLIOFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.91, ALogP 1.78, HBA 8, HBD 2, PSA 105.16, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)N[C@@H]1CCN(c2ccc(C3(CN4CCCC4=O)CC3)c(F)c2F)C1=O
InChIKey: NXRVINNWHHHZPJ-GOSISDBHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin-induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 520.94, ALogP 4.34, HBA 3, HBD 2, PSA 81.75, QED 0.59
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)cc3)C2=O)ccc1OC(C)(C)C(=O)O
InChIKey: SJPFXZPETCIXEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 174.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 436.43, ALogP 4.7, HBA 3, HBD 1, PSA 70.08, QED 0.71
Compound (SMILES): C=CS(=O)(=O)N[C@@H]1CCCN(c2nc(N)nc(Nc3ccc4c(c3)OCO4)n2)C1
InChIKey: VUFUDTKEODEGLG-GFCCVEGCSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.47, ALogP 0.96, HBA 10, HBD 3, PSA 144.59, QED 0.62
Compound (SMILES): CN1CCC(Nc2nc(-c3ccnc(F)c3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: VHYYNHIZKSQTSR-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 437.57, ALogP 3.62, HBA 7, HBD 1, PSA 62.11, QED 0.57
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: ANTUMRDNDJNURF-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 333.39, ALogP 1.7, HBA 4, HBD 5, PSA 114.45, QED 0.3
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@H](CN)NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: UVEPMACKDIWTQU-UMSFTDKQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 783.8, ALogP 5.2, HBA 10, HBD 8, PSA 262.07, QED 0.07
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccsc12
InChIKey: YTCJPJGCTVXZFF-WFGJKAKNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 512.64, ALogP 5.15, HBA 8, HBD 2, PSA 117.16, QED 0.35
Compound (SMILES): c1cc2c(cc1-c1cnc3[nH]nc(-c4ccc(N5CC6(COC6)C5)cc4)c3c1)CC[C@@H](N1C3COCC1C3)CC2
InChIKey: JWGYPLFCSLKHGA-VSPYUBNUSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 533.68, ALogP 4.85, HBA 6, HBD 1, PSA 66.51, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc3c(c2)CC(=S)N3)c1
InChIKey: RBWCKWNDKHVCJS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 270.31, ALogP 3.56, HBA 3, HBD 1, PSA 55.17, QED 0.51
Compound (SMILES): O=C(Nc1nc(CN2CCCCC2)ns1)C1=Cc2cc(Cl)ccc2OC=C1
InChIKey: ZAWGNFBLOYWSJX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.91, ALogP 4.11, HBA 6, HBD 1, PSA 67.35, QED 0.83
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCCCC(=O)NO
InChIKey: GDQSIPBQQXPVHF-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) protein-protein interaction by HTRF assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 447.58, ALogP 5.28, HBA 5, HBD 3, PSA 83.48, QED 0.2
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccc(OCc3ccncc3)cc12)C(N)=O
InChIKey: LDSZMDBIBCKKKS-QWAKEFERSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.53, ALogP 1.82, HBA 6, HBD 5, PSA 159.43, QED 0.16
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)n[nH]c3c2)c1Cl
InChIKey: DCFKYILKHHKTMI-UXBLZVDNSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 610.54, ALogP 7.18, HBA 7, HBD 1, PSA 92.81, QED 0.25
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2ccsc2C(=O)O)c(C2CC2)c1
InChIKey: CMWYXPQFZRNRRW-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 388.88, ALogP 5.99, HBA 5, HBD 2, PSA 75.36, QED 0.56
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccc(Cl)cc12
InChIKey: IIUBICUYPYLPPG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 1178 nM (pChEMBL 5.929999828338623)
Descriptors: MW 616.14, ALogP 4.35, HBA 9, HBD 1, PSA 118.38, QED 0.32
Compound (SMILES): CC(=O)c1cc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)ccc1O
InChIKey: NMMSGYBCLSAULR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 1 hrs by fluorescence polarization assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 364.34, ALogP 0.81, HBA 7, HBD 3, PSA 150.73, QED 0.66
Compound (SMILES): CNC1=NC(=O)C2(CCc3c(F)cccc32)c2nc(C(F)(F)F)ccc21
InChIKey: VYJXAKIQEPJJBM-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 pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.31, ALogP 2.98, HBA 3, HBD 1, PSA 54.35, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[Se]c3ccccc3C(=O)Nc3ccccc3)CS[C@H]12
InChIKey: KOXBNHKRFDYYIK-UFHPHHKVSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate assessed as residual activity preincubated for 15 mins followed by substrate addition by absorbance based assay
Measurement: IC50 = 90320 nM (pChEMBL 4.039999961853027)
Descriptors: MW 606.56
Compound (SMILES): O=C(NO)c1cc(F)c(CN2CN(c3ccccc3)C3(CCN(Cc4ccccc4)CC3)C2=O)c(F)c1
InChIKey: ZDMMFCDOFCJQAV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 506.55, ALogP 3.92, HBA 5, HBD 2, PSA 76.12, QED 0.39
Compound (SMILES): NC1CCN(C(=O)c2cc(S(=O)(=O)Nc3nc4c(O)ccc(Cl)c4s3)ccc2O)CC1
InChIKey: LLHASKAXGJQRCZ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP bound KRas G12D mutant (unknown origin) assessed as dissociation constant by 1H NMR analysis
Measurement: Kd < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 482.97, ALogP 2.73, HBA 8, HBD 4, PSA 145.85, QED 0.45
Compound (SMILES): O=C(Nc1ccc2occc2c1)c1cc2[nH]ccc2cc1Cl
InChIKey: GTIIDAHNLJASNE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.74, ALogP 4.82, HBA 2, HBD 2, PSA 58.03, QED 0.56
Compound (SMILES): CNC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccc(-c2ccc(C#N)cc2)cc1OCl
InChIKey: LKVUJVQBQCZBNR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 466.93, ALogP 5.47, HBA 7, HBD 2, PSA 106.65, QED 0.37
Compound (SMILES): O=c1nc2n(c3cccc(Br)c13)-c1cc(C3CCNCC3)ccc1C21CCCCC1
InChIKey: XFLOENHFKTZYHN-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant human GST-tagged SMARCA2 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 464.41, ALogP 5.18, HBA 4, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)cc1
InChIKey: FLJJOVAMZSVYOR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 19140 nM (pChEMBL 4.71999979019165)
Descriptors: MW 336.33, ALogP 0.91, HBA 6, HBD 2, PSA 122.66, QED 0.83
Compound (SMILES): N#Cc1cccc(C[n+]2cn(C[C@H](Cc3ccccc3)NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc32)c1.[Br-]
InChIKey: FCICVBKWULMZMT-JCOPYZAKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 334.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 622.59, ALogP 7.32, HBA 3, HBD 2, PSA 73.73, QED 0.14
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2CN1Cc1ccccc1F
InChIKey: ROGLBJDJUUNGNG-CQSZACIVSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 446.45, ALogP 4.49, HBA 4, HBD 2, PSA 61.02, QED 0.57
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4cncnc4)n[nH]c3c2)c1Cl
InChIKey: HIJXIKHQNCLHBV-ZZXKWVIFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 427.29, ALogP 5.51, HBA 5, HBD 1, PSA 72.92, QED 0.45
Compound (SMILES): C=Cc1nc2cc(C(=O)Nc3ccc(C)c(C#Cc4cnc5cccnn45)c3)ccc2s1
InChIKey: ZTKIVQINBJWMBW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.51, ALogP 4.94, HBA 6, HBD 1, PSA 72.18, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIKey: JBSNKXSPQFCORI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: RBQLVENNQDYTIB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1OCCCCOc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: HXDGLUCAEBRJIB-AJXFNKDUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-pentazocine from human Sigma 2 receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 683.03, ALogP 12.83, HBA 4, HBD 2, PSA 58.92, QED 0.11
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNC1(C(=O)Nc2ccccc2N)CCCC1
InChIKey: UROOLWJPXLATAJ-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) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.65, ALogP 6.36, HBA 5, HBD 3, PSA 89.27, QED 0.24
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(Cl)c1
InChIKey: FEKYKGZMFCCKNC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.81, ALogP 3.72, HBA 5, HBD 1, PSA 89.73, QED 0.9
Compound (SMILES): CNC(=O)CCCCOc1nc(-c2ccc(OC)cc2)cc(-c2cc(OC)c(OC)c(OC)c2)c1C#N
InChIKey: BCOBNZCAEUMFHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG/His-tagged HDAC1 using fluorogenic substrate by fluorescence microplate reader assay
Measurement: IC50 = 73.15 nM (pChEMBL 7.139999866485596)
Descriptors: MW 505.57, ALogP 4.62, HBA 8, HBD 1, PSA 111.93, QED 0.36
Compound (SMILES): O=C(O)C1=C(C[Se]c2ccccc2C(=O)Nc2ccccc2)CS[C@@H]2[C@H](NCc3cccs3)C(=O)N12
InChIKey: FBBVPEKMKADCAS-PXDATVDWSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate assessed as residual activity preincubated for 15 mins followed by substrate addition by absorbance based assay
Measurement: IC50 = 52940 nM (pChEMBL 4.28000020980835)
Descriptors: MW 584.58
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1
InChIKey: VNNBYXNSKCHFIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 4675 nM (pChEMBL 5.329999923706055)
Descriptors: MW 479.52, ALogP 2.85, HBA 8, HBD 2, PSA 138.43, QED 0.42
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: INTBIMYDEUSOHS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 50 mins by HTRF analysis
Measurement: IC50 = 3.201 nM (pChEMBL 8.489999771118164)
Descriptors: MW 451.96, ALogP 3.73, HBA 7, HBD 3, PSA 85.42, QED 0.53
Compound (SMILES): Nc1cccc2c1ncn2CCCCNS(=O)(=O)[N-]C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Na+]
InChIKey: LUMAQVGXLAQHMH-XAWRADFBSA-M
Target: Biotin--[acetyl-CoA-carboxylase] ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6YFP0
Assay: Binding affinity to Mycobacterium tuberculosis BPL assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 509.66, ALogP 1.08, HBA 8, HBD 5, PSA 160.24, QED 0.16
Compound (SMILES): Cc1ccc([C@@H](CC(C)C)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)o1
InChIKey: MWVRNMQNJFEUCC-MRXNPFEDSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 425.49, ALogP 3.53, HBA 7, HBD 3, PSA 111.88, QED 0.37
Compound (SMILES): C#CCNC(=O)c1cccc(Nc2c(N[C@@H](c3ccc(C)s3)C(C)(C)C)c(=O)c2=O)c1O
InChIKey: RHXXUGVNGLZXMM-QFIPXVFZSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 451.55, ALogP 3.66, HBA 7, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): CC(C)N1CCC(Nc2nc(-c3ccccc3)nc3c2ncn3CCCN2CCCC2)CC1
InChIKey: ROSKQNRRPZYBCH-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.63, ALogP 4.26, HBA 7, HBD 1, PSA 62.11, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)Cn2c[n+](Cc3ccc4ccccc4c3)c3ccccc32)cc1.[Br-]
InChIKey: CZHZCLXZXCJNLQ-UCRKPPETSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 398.95 nM (pChEMBL 6.400000095367432)
Descriptors: MW 525.68, ALogP 6.87, HBA 2, HBD 2, PSA 49.94, QED 0.21
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(Br)c1
InChIKey: GPNVTEOCYMGWKS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 382.27, ALogP 3.83, HBA 5, HBD 1, PSA 89.73, QED 0.85
Compound (SMILES): C[C@@H](NCc1cc2c(c(C(F)F)c1)CN(c1cccc([C@]3(c4nncn4C)C[C@H](Cl)C3)c1)C2=O)C1CCC1
InChIKey: RGQKQDQNSZOVHG-OQRJMNFJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotin-tagged Cbl-B (unknown origin) pre-incubated with compound for 60 min followed by Lck addition and measured after 90 mins in presence of ATP by TR-FRET based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.06, ALogP 5.88, HBA 5, HBD 1, PSA 63.05, QED 0.36
Compound (SMILES): O=C1NC2C=CC(n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)=C3C=CC=C1C32
InChIKey: LQQVOHIVADRTMX-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human full length His-tagged MALT1 (1 to 824 residues) infected in baculovirus infected Insect cells using Ac-LRSR-AMC as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 526.87, ALogP 3.18, HBA 8, HBD 2, PSA 119.62, QED 0.54
Compound (SMILES): O=C(Nc1nc(CN2CCNCC2)ns1)C1=Cc2cc(Cl)ccc2OC=C1
InChIKey: NKHLDEHVYCISIL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 403.9, ALogP 2.52, HBA 7, HBD 2, PSA 79.38, QED 0.82
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)O)cc2)cc1
InChIKey: BASJWTWKACZXIZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 445.52, ALogP 3.41, HBA 4, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): O=C(/C=C/C1CC1)N1CCC2(CCCC(=O)N2c2ccc(Cl)c(F)c2)CC1
InChIKey: IISXYNQNEXZJQD-VMPITWQZSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human LTC4S assessed as conversion of LTA4-Me to LTC4-Me using GSH as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by HTRF analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.89, ALogP 4.32, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)cc1
InChIKey: SPPLCLRUUOIHHV-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 39940 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.31, ALogP 0.77, HBA 6, HBD 2, PSA 137.22, QED 0.84
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(-c4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: ASLKUYWDHKBXJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 567.55, ALogP 4.35, HBA 8, HBD 2, PSA 137.79, QED 0.31
Compound (SMILES): COc1cccc(C(=O)c2oc3cc(OC)c(C#CC(=O)NO)cc3c2C)c1
InChIKey: MUBKUAYQZMHPDP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length C-terminal FLAG-tagged human recombinant HDAC6 (1 to 1215 resides) extracted from Sf9 cells using fluorogenic HDAC as substrate by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.37, ALogP 2.85, HBA 6, HBD 2, PSA 98, QED 0.31
Compound (SMILES): C[C@@H]1CC2=C(CN1Cc1ccccc1)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C1=NCCN12
InChIKey: JRDIAVGMAVWRAL-QGZVFWFLSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 454.5, ALogP 4.27, HBA 4, HBD 0, PSA 39.15, QED 0.69