lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: QBXFJFXCMHVPEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 425.56, ALogP 3.35, HBA 6, HBD 0, PSA 71.33, QED 0.63
Compound (SMILES): CC(C)N1CCC(Nc2ncc(C(N)=O)c(Nc3ccc(Oc4ccccc4)cc3)n2)CC1
InChIKey: UEXIGTLAFDRBTP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.56, ALogP 4.4, HBA 7, HBD 3, PSA 105.4, QED 0.47
Compound (SMILES): CCCNNC(=O)CCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: GZWSDASEAKPFPR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 474.65, ALogP 5.41, HBA 5, HBD 3, PSA 75.28, QED 0.22
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: MKIWPRSCQBOGAG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 10520 nM (pChEMBL 4.980000019073486)
Descriptors: MW 338.29, ALogP 3.44, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC
InChIKey: LBRHQNIJINIXJA-RWCBSEKZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to PTPN1 (unknown origin) assessed as equilibrium dissociation constant (Kd) by Bio-Layer Interferometric analysis
Measurement: Kd = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1713.1
Compound (SMILES): COc1ccc(C2CCOC3(CCN(Cc4ccccc4)CC3)C2)cc1
InChIKey: HQTUDLJBKVDORI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 351.49, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CC(N(C)C)C1
InChIKey: QIUYUGLREYNZCG-MCZWQBSQSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 592.75, ALogP 4.97, HBA 7, HBD 3, PSA 116.63, QED 0.28
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: JMWXHUQNAHWMSJ-FQEVSTJZSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 450.56, ALogP 3.85, HBA 5, HBD 3, PSA 100.19, QED 0.41
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCC(CCNc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: RJPLTANLNLUKFN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromodomain 1 (49 to 170 residues) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 194.63 nM (pChEMBL 6.710000038146973)
Descriptors: MW 663.78, ALogP 5.49, HBA 10, HBD 2, PSA 144.33, QED 0.21
Compound (SMILES): S=C(N/N=C/c1ccc(Cl)cc1Cl)Nc1c2ccccc2nc2ccccc12
InChIKey: VCJXXLSLTQECTC-WYMPLXKRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 425.34, ALogP 6.02, HBA 3, HBD 2, PSA 49.31, QED 0.18
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccccc1Cl.O=C(O)C(=O)O
InChIKey: PARJCVZXZSPSPV-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 333.82, ALogP 4.14, HBA 4, HBD 0, PSA 30.93, QED 0.79
Compound (SMILES): CCc1cc(Nc2ccc(Cl)cc2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: MSBHHIBPILDGSD-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 216.26 nM (pChEMBL 6.670000076293945)
Descriptors: MW 465, ALogP 5.76, HBA 6, HBD 2, PSA 73.39, QED 0.48
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C(C)=O)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: NFAYVGBJYKNDKE-HSZRJFAPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome using alpha-napthoflavone as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 605.77, ALogP 3.92, HBA 11, HBD 1, PSA 119.92, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1cn([C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IWFOJKNRJMZVKO-RSFKBIFASA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to C-terminal human Galectin-4 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 759.53, ALogP 5.86, HBA 10, HBD 4, PSA 146.8, QED 0.16
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)NCCO)n1
InChIKey: XYFMJRJGMZARFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 464.52, ALogP 1.96, HBA 8, HBD 3, PSA 129.45, QED 0.49
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1[C@H]1C[C@@H]2CN(C3CCOCC3)C[C@@H]2C1
InChIKey: USZWIHLKWIQQRF-FNLKRUPLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 G2019S mutant using LRRKide as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by TR-FRET assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 405.55, ALogP 3.67, HBA 6, HBD 0, PSA 48.11, QED 0.67
Compound (SMILES): CC[C@H](c1cn(-c2ccc(C(=O)OC)cc2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: WQHWXGCEKKRZRH-JOCHJYFZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 7849 nM (pChEMBL 5.110000133514404)
Descriptors: MW 580.43, ALogP 4.78, HBA 11, HBD 0, PSA 118.95, QED 0.24
Compound (SMILES): CC(C)(O)c1csc(S(=O)(=O)NC(=O)Nc2c(-c3ccc([N+](=O)[O-])cc3)ccc3c2CCC3)c1
InChIKey: JRJIAHCKLWXPTR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to NLRP3 (unknown origin) assessed as dissociation constant by Surface Plasmon Resonance analysis
Measurement: Kd = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 501.59, ALogP 4.55, HBA 7, HBD 3, PSA 138.64, QED 0.33
Compound (SMILES): CC(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1
InChIKey: ADLBOSLAWNVKDS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant full length human HDAC6 (1 to 1215 residues) extracted from baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 536.68, ALogP 3.53, HBA 7, HBD 3, PSA 127.76, QED 0.33
Compound (SMILES): CCCCNC(=O)C(c1ccc2cn[nH]c2c1)N(CC(C)CC)C(=O)Cn1cc(-c2cc(C)ccc2C)nn1
InChIKey: QTDGESBRABCOOV-UHFFFAOYSA-N
Target: BAG family molecular chaperone regulator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95817
Assay: Binding affinity to recombinant human BAG3 domain assessed as dissociation constant by SPR analysis
Measurement: Kd = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 529.69, ALogP 4.97, HBA 6, HBD 2, PSA 108.8, QED 0.25
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCC(c5cccc6c5OCC6)CC4)n3-2)OCCO1
InChIKey: ZKZWLFGTTIDVFP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 478.98, ALogP 4.08, HBA 7, HBD 0, PSA 61.64, QED 0.55
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: VQGIWZRZBCJEEL-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 124.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 367.37, ALogP 4.51, HBA 4, HBD 0, PSA 30.93, QED 0.75
Compound (SMILES): COC1CCN(Cc2nc(Nc3ccc(-c4cnc5cc(F)ccn45)c4cn[nH]c(=O)c34)ccc2C2CCOCC2)C1
InChIKey: ZJSHKXKJODJBPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 1 hr followed by anti-CD3 addition and measured after 15 min by ELISA method
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 569.64, ALogP 4.63, HBA 9, HBD 2, PSA 109.67, QED 0.29
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCC4(CCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: BQFXNUNECJNYCS-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 723.76, ALogP 3.63, HBA 12, HBD 2, PSA 150.43, QED 0.29
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1OCCc1ccccn1
InChIKey: SCTHYJQNPOWQLH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length GST-tagged human recombinant MNK2 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min by ADP-Glo kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.8, ALogP 3.49, HBA 6, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): Clc1cccc(Cl)c1-c1nc(Cc2nnn[nH]2)cs1
InChIKey: LPWWXLXUMOBUBE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.19, ALogP 3.22, HBA 5, HBD 1, PSA 67.35, QED 0.81
Compound (SMILES): O=S1(CCl)=N[Se]c2ccccc21
InChIKey: AJUXDBRRXKPYQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 266.61
Compound (SMILES): O=c1ccc2ccc(OCc3ccccc3F)cc2o1
InChIKey: ULPKRYYPVMQRFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 9.49 nM (pChEMBL 8.020000457763672)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(NC4CC(F)(F)C4)cc3OC)n2)c2ccccc21
InChIKey: GIASXNFZIKRCOM-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 327.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 504.54, ALogP 5.72, HBA 7, HBD 3, PSA 93.1, QED 0.27
Compound (SMILES): COc1cc2c(cc1OCCCCCC1CCSS1)CC(CC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: HHXJJQNMCWBKJR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 539.81, ALogP 7.45, HBA 6, HBD 0, PSA 38.77, QED 0.21
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N2CCC(C)CC2)c1
InChIKey: FIBFEURZORNATE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 5 mins
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 291.35, ALogP 3.13, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\SCC(=O)N2C2CC2)cc1
InChIKey: IJLZGGYRBOLFLL-OWBHPGMISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase II catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 311.39, ALogP 1.06, HBA 5, HBD 1, PSA 92.83, QED 0.9
Compound (SMILES): COc1ccc(O)c(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)c1
InChIKey: AZWGYNPOHONFPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): O=c1ccc2ccc(OCc3cccc(F)c3)cc2o1
InChIKey: RDVBGAJFYJUKPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cc(C)cs1
InChIKey: NZRFAVOFEMTIOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.5, ALogP 3.61, HBA 5, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cc(F)cc2OCC(F)(F)CCc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: CSHJZSBQLXSLJO-MOPGFXCFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in Erk1/2 phosphorylation level measured for 8 hrs by Western blot analysis
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 668.67, ALogP 5.96, HBA 8, HBD 0, PSA 93.45, QED 0.2
Compound (SMILES): FC(F)(F)c1ccc(-c2coc(Nc3ccc(-c4nnn[nH]4)cc3)n2)cc1
InChIKey: PVXKFEFORZGSTL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 372.31, ALogP 4.28, HBA 6, HBD 2, PSA 92.52, QED 0.56
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4ncccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: GXBOVOREBATSLD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 965.1, ALogP 4.14, HBA 14, HBD 2, PSA 201.71, QED 0.16
Compound (SMILES): CCn1cc(C2CC2)c2c([C@H](N)c3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: FCUYAHDXEGMACQ-OAHLLOKOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.4, ALogP 3.09, HBA 6, HBD 1, PSA 78.73, QED 0.74
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: TXVOIUCEBQSKQS-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 773.22, ALogP 4.07, HBA 13, HBD 2, PSA 163.32, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(S(F)(F)(F)(F)F)cc3)cc2)c2c(N)noc2n1
InChIKey: ADJQYPIGLFZQBK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 485.44, ALogP 7.08, HBA 5, HBD 3, PSA 106.07, QED 0.27
Compound (SMILES): Cc1cc(C)cc(Nc2ncc3c(-c4ccc(CN5CCN(C)CC5)cc4)cn([C@H]4CC[C@H](O)CC4)c3n2)c1
InChIKey: PWPNKYGKMONOSA-QVYRIUEQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 524.71, ALogP 5.68, HBA 7, HBD 2, PSA 69.45, QED 0.34
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: SYVVVJFFDLCIAL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 581.22 nM (pChEMBL 6.239999771118164)
Descriptors: MW 415.5, ALogP 5.77, HBA 5, HBD 3, PSA 106.07, QED 0.37
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C(=O)NCC5CCN(C)CC5)cn4n3)n2)C[C@@H]1F
InChIKey: FYIVXOGMERZMDV-UKILVPOCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 625.75, ALogP 3.16, HBA 12, HBD 2, PSA 123.31, QED 0.39
Compound (SMILES): Nc1c(-c2ccc(F)c3[nH]ncc23)c2ncc(C(F)(F)F)cc2[nH]c1=O
InChIKey: SVTWSDMCQSOCOC-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 363.27, ALogP 3.21, HBA 4, HBD 3, PSA 100.45, QED 0.45
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)nc1
InChIKey: DXQAWNNVJUOKDR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 481.34, ALogP 6.87, HBA 5, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): O=c1c(N2C[C@H]3C[C@@H]2CN3)nc2cnc(-c3cnc4cccnn34)cc2n1Cc1ccccc1
InChIKey: BZWLKRMQYDGOGL-QZTJIDSGSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of Nuak1 in HEK293 cells preincubated for 2 hrs followed by substrate addition measured after 3 mins by NanoBRET Target Occupancy assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 450.51, ALogP 2.1, HBA 9, HBD 1, PSA 93.24, QED 0.45
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C45CC6CC(CC(C6)C4)C5)[nH]3)oc12
InChIKey: YKEDAICFBCWJRR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 9.01 nM (pChEMBL 8.039999961853027)
Descriptors: MW 621.75, ALogP 8.43, HBA 6, HBD 2, PSA 93.28, QED 0.2
Compound (SMILES): N#Cc1ccc(OCc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: NSCBTMRDKXAEOK-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 577.64, ALogP 4.61, HBA 10, HBD 1, PSA 122.73, QED 0.29
Compound (SMILES): CC[C@@](O)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2ncn(C3CC3)c(=O)c2nn1C
InChIKey: LYXNHAOBRPZROO-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 427.81, ALogP 3.18, HBA 7, HBD 1, PSA 85.83, QED 0.69
Compound (SMILES): COc1cc(C)cc(C)c1-c1ccc(N[C@@H]2CCCN(C)C2)nn1
InChIKey: KRTJNLHYJFZTIK-OAHLLOKOSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human whole blood assessed as reduction in LPS/ATP induced IL-1beta secretion preincubated for 60 mins followed by LPS addition for 5 hrs prior to ATP addition for 30 mins by HTRF method
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 326.44, ALogP 3.28, HBA 5, HBD 1, PSA 50.28, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1
InChIKey: PJWUQLPQVLGYDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 698.64
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(F)c(F)c4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: FAEDJDPMQDTKKD-RSFKBIFASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 635.63, ALogP 2.7, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): O=C1CCC(c2ccc3cc[nH]c3c2)C(=O)N1
InChIKey: NNPMWERZMWLRTG-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 228.25, ALogP 1.69, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(NC(=O)c2cc(Br)ccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl
InChIKey: SCERMNQKGVVMCO-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.75, ALogP 7.69, HBA 4, HBD 2, PSA 92.34, QED 0.2
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCCCCCCC(=O)NO
InChIKey: UUKZNFKOTQMWDJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 458.58, ALogP 4.21, HBA 7, HBD 3, PSA 124.34, QED 0.25
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1
InChIKey: OZLCRDYVYLXTPY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His-tagged human Aurora kinase B incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 28.75 nM (pChEMBL 7.539999961853027)
Descriptors: MW 376.4, ALogP 2.83, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(OC)cc(C(C)(C)CCCCCC)cc1OC
InChIKey: DBYPBEYOBRNGRC-PKTZIBPZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]HU-243 from CB2 receptor (unknown origin) extracted from green monkey COS-7 cell membrane assessed as inhibition constant incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.63, ALogP 7.97, HBA 2, HBD 0, PSA 18.46, QED 0.29
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)ncc1CO
InChIKey: MLMQFSZLJLGHFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 564.65, ALogP 5.9, HBA 9, HBD 2, PSA 137.44, QED 0.19
Compound (SMILES): Cc1cccc(-n2ccc(CN3CCCN3C(=O)c3cc(C)ccc3-n3nccn3)n2)c1
InChIKey: AITOXEKMTDEKRM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 427.51, ALogP 3.33, HBA 7, HBD 0, PSA 72.08, QED 0.49
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cccnc4-c4ccc(F)nc4)CC3)C2)C1
InChIKey: JMDAOFRTLSUSCK-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Modulatory activity at M1 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.54, ALogP 3.42, HBA 6, HBD 0, PSA 61.8, QED 0.68
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: KXDWQWPLUBDDIU-MYLNTLEBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 808.07, ALogP 1.39, HBA 8, HBD 9, PSA 214.61, QED 0.04
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)C1CC(=O)N(CC2CCNCC2)C1
InChIKey: ZEOVBBZEBDKWQW-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 479.97, ALogP 3.84, HBA 6, HBD 2, PSA 100.36, QED 0.56
Compound (SMILES): COc1c(Cl)cccc1Nc1c(-c2ccnc(C)n2)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1
InChIKey: VOYTYYKXZFWRTH-LSDHHAIUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 483.96, ALogP 3.82, HBA 7, HBD 3, PSA 110.39, QED 0.49
Compound (SMILES): Cl.OCCNC1c2ccccc2CCc2ccccc21
InChIKey: KHVVJXDDCYKRRK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human GluN1/GluN2B receptor expressed in HEK293 cells assessed as inhibition of L-glutamate induced response at -60 mV membrane potential by patch clamp electrophysiology analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 253.35, ALogP 2.46, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)cc3)sc3c2CCOC3)cc1
InChIKey: AKSMXJLDRUUWDB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 11.88 nM (pChEMBL 7.920000076293945)
Descriptors: MW 523.61, ALogP 6.45, HBA 5, HBD 2, PSA 88.77, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(Br)cc43)C(=O)N2C2CC2)cc1
InChIKey: MIMGIDPGUZKVJN-WPVBHTSVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase II catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 199.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.4, ALogP 3.19, HBA 6, HBD 2, PSA 121.93, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(C(F)(F)F)cc6)cc5)[nH]c4c3)cc2)CC1
InChIKey: VCOROHYWPBOXEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full-length recombinant human PAK1 expressed in baculovirus infected Sf9 cells by ADP-Glo Max assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.6, ALogP 6.92, HBA 4, HBD 2, PSA 64.26, QED 0.25
Compound (SMILES): Cc1nc(C(C)C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: MDEOKTNQAUGBTF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 148.01 nM (pChEMBL 6.829999923706055)
Descriptors: MW 543.64, ALogP 7.4, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccccc3O)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: PZHIPMHVJJVELL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 500.56, ALogP 1.77, HBA 7, HBD 4, PSA 172.89, QED 0.4
Compound (SMILES): CCn1c(NC(C)C)nc2c(Br)csc2c1=O
InChIKey: ODNUZADUQKUBRE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.22, ALogP 3.06, HBA 5, HBD 1, PSA 46.92, QED 0.95
Compound (SMILES): CCCNS(=O)(=O)c1ccc(-c2ccccc2N(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1
InChIKey: OTZXCUSDGCWVEA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 (unknown origin)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 597.2, ALogP 7.32, HBA 5, HBD 1, PSA 75.71, QED 0.18
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)C1CC(=O)N(CC2CCCCN2)C1
InChIKey: XHCVYQPPPCTZOI-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 479.97, ALogP 3.99, HBA 6, HBD 2, PSA 100.36, QED 0.55
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccccc1C.O=C(O)C(=O)O
InChIKey: FPZSBAHLRPAGDD-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 299.37, ALogP 3.45, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)c(CO)c1-2
InChIKey: FMVWPZADTYVIRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 396.57, ALogP 6.74, HBA 3, HBD 2, PSA 49.69, QED 0.51
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1ccc(F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)c(F)c1
InChIKey: ZZDVRWBZZKYIID-AJTFRIOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 487.49, ALogP 5.4, HBA 4, HBD 1, PSA 41.93, QED 0.45
Compound (SMILES): N#Cc1nccc(C(=O)NCc2ccn(C(=O)Cc3ccccc3)n2)n1
InChIKey: ZLTUTEIQFIFNRW-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 346.35, ALogP 1.36, HBA 7, HBD 1, PSA 113.56, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2)c2c(N)noc2n1
InChIKey: VPKOTZQWBZRYHL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 408.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 418.41, ALogP 4.64, HBA 7, HBD 3, PSA 149.21, QED 0.32
Compound (SMILES): Cc1n[nH]c(C2CCC2)c1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: VXCFKAWUHOQERW-MRXNPFEDSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 445.57, ALogP 4.77, HBA 6, HBD 2, PSA 90.04, QED 0.59
Compound (SMILES): CC(C)[C@H]1C2=C(Oc3cc4c(c(O)c31)[C@@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-RTBURBONSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): C=CC[N+]12CC[C@]34C(=C(C(=O)OC)[C@@H](C[C@@H]31)/C(=C\C)C2)Nc1ccc(Br)cc14.[Br-]
InChIKey: JBZGEHYGVVYZHA-OTBQSESESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 442.38, ALogP 4.29, HBA 3, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): O=C1COc2cc(OCc3ccc(F)nc3)ccc21
InChIKey: RWFGZIDOVUORCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 259.24, ALogP 2.37, HBA 4, HBD 0, PSA 48.42, QED 0.79
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4cnn5c4c(c3F)NC(=O)C53CC3)CC2)c(C)n1
InChIKey: VWUVWQAETFBDMC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) measured after 60 mins in presence of FAM-cAMP by FP assay
Measurement: IC50 = 104.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 463.52, ALogP 2, HBA 7, HBD 2, PSA 95.39, QED 0.61
Compound (SMILES): Cn1cnc(CN2C(=O)NC(Nc3cc4cn(C)nc4cc3Cl)N(Cc3cc(F)c(F)cc3F)C2=O)n1
InChIKey: WTMJWWYFNRVKGO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to wild type SARS-CoV-2 main protease expressed in Escherichia coli assessed as inhibition constant using fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 533.9, ALogP 3.32, HBA 8, HBD 2, PSA 113.21, QED 0.37
Compound (SMILES): OC1(c2ccccc2)CCOC2(CCN(Cc3ccccc3)CC2)C1
InChIKey: LCIQIXJTPHDKHY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 337.46, ALogP 3.72, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COCCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCOCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: TYYOTSJVTZGSBF-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 187.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 485.57, ALogP 1.85, HBA 9, HBD 2, PSA 131.6, QED 0.47
Compound (SMILES): COC[C@H](NC(=O)c1cn(C2(C)COC2)cn1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: HOQJLCVQELPFGT-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 555.66, ALogP 2.14, HBA 11, HBD 2, PSA 132.73, QED 0.41
Compound (SMILES): C[C@@H]1C[C@H](N2CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)C[C@H](C)N1Cc1ccccc1.Cl
InChIKey: JWAWOKSEZFQXNN-CYSNXHMASA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 669.27, ALogP 6.48, HBA 8, HBD 2, PSA 113.75, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccc4c(c3)OCO4)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: UFZILFVJTHXTGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 528.57, ALogP 1.79, HBA 8, HBD 3, PSA 171.12, QED 0.43
Compound (SMILES): COC(=O)c1ccc(-n2cc(C(Cc3ccccc3)n3cc(OC)c(-c4cc(Cl)ccc4-n4cc(C(F)(F)F)nn4)cc3=O)nn2)cc1
InChIKey: OJNAOPUDTGPUIE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 676.06, ALogP 5.98, HBA 11, HBD 0, PSA 118.95, QED 0.17
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2ccc(Nc3nccc(-c4c(C5CC5)nn(C)c4C)n3)cc2N1C(C)C
InChIKey: LPPZJKITYIQUKN-HXUWFJFHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.6, ALogP 4.78, HBA 7, HBD 1, PSA 79.18, QED 0.57
Compound (SMILES): Cn1nc(C(F)(F)F)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: KYGNGFDMOUNOBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of tetracycline-inducible wild type rat mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 383.76, ALogP 4.28, HBA 4, HBD 1, PSA 60.06, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: AFEIYHLZDVZCNQ-ZDCQHYPGSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in 2%HSA treated human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins with 2% HSA pretreated compound by HTRF assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 4443.26
Compound (SMILES): COc1cn(Cc2cn(-c3cnn(C)c3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: FSSUJUGGGFTWJX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 3738 nM (pChEMBL 5.429999828338623)
Descriptors: MW 498.33, ALogP 2.77, HBA 11, HBD 0, PSA 110.47, QED 0.35
Compound (SMILES): CCc1n[nH]c(C2CC2)c1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: SVVFVDOPDLIUQK-OAHLLOKOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 445.57, ALogP 4.63, HBA 6, HBD 2, PSA 90.04, QED 0.57
Compound (SMILES): COc1cc(C#N)ccc1C[Se]c1cccc(C2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)n1
InChIKey: QBOBOECCQDQBKM-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R assessed as dissociation constant (KD) by SPR analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 630.61
Compound (SMILES): COC(=O)C1CCCN1C(=S)SSc1ccccc1
InChIKey: OVGCMRBABDFACM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 313.47, ALogP 3.35, HBA 5, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): O=C(NCc1cnn2ccccc12)c1cc(-c2ccco2)ccc1Cl
InChIKey: LKNRRQDRIZFYCG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of tetracycline-inducible wild type rat mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.79, ALogP 4.18, HBA 4, HBD 1, PSA 59.54, QED 0.6
Compound (SMILES): O=C(O)c1ccc(OCC2CCN(Cc3c(-c4ccccc4C(F)(F)F)noc3C3CC3)CC2)cc1
InChIKey: HSHUYFTXJVTRCH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) expressed in human HepG2 cells incubated for 24 hrs by cell based analysis
Measurement: EC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 500.52, ALogP 6.23, HBA 5, HBD 1, PSA 75.8, QED 0.4
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3ccccc3)cs2)c1
InChIKey: HAPFHALSLAJARQ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 404.47, ALogP 1.79, HBA 7, HBD 2, PSA 110.16, QED 0.65