lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(C(=S)Nc2ccc(O)c(O)c2)cc1
InChIKey: KWQQRFHALFFUHM-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 261.3, ALogP 2.59, HBA 4, HBD 4, PSA 72.72, QED 0.38
Compound (SMILES): COc1ccc(OC(=O)c2cc(-c3ccc4ncnc(N[C@H]5CCN(C(=O)C6CCOCC6)C5)c4c3)cnc2OC)cc1
InChIKey: YIVWJTITIAHDDK-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 56.54 nM (pChEMBL 7.25)
Descriptors: MW 583.65, ALogP 4.37, HBA 10, HBD 1, PSA 125, QED 0.24
Compound (SMILES): Cc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: HPTMJUOUZRQKOC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Inhibition of C-terminal human recombinant KAT6B (431 to end residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 30 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 391.45, ALogP 4.53, HBA 4, HBD 1, PSA 76.38, QED 0.55
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C2(O)COC2)n1
InChIKey: PRQNIYNESRFPGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant human PLK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 514.59, ALogP 1.88, HBA 11, HBD 2, PSA 113.57, QED 0.36
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: JNDYIJXDMOCXHB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 653.2, ALogP 6.22, HBA 7, HBD 5, PSA 140.03, QED 0.06
Compound (SMILES): O[C@H]1CC[C@H](n2cc(-c3ccc(CN4CCN(C5CCCC5)CC4)cc3)c3cnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc32)CC1
InChIKey: HHHXSRSFGUHAMK-WXUXXXNLSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 686.75, ALogP 8.42, HBA 7, HBD 2, PSA 69.45, QED 0.19
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)cnc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: IHSQQNVOUVDHLC-GOSISDBHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.83, ALogP 3.18, HBA 7, HBD 1, PSA 85.83, QED 0.67
Compound (SMILES): CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIKey: NOCVUEORRDQZJB-PMYIEUMKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of CTSB (unknown origin) incubated for 2 hrs
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 585.56, ALogP 2.67, HBA 5, HBD 2, PSA 122.61, QED 0.48
Compound (SMILES): Fc1cc(C(F)(F)F)ccc1CNCCCCCCCCNc1ccnc2cc(Cl)ccc12
InChIKey: RGXQZLVJRWMNNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.97, ALogP 7.59, HBA 3, HBD 2, PSA 36.95, QED 0.21
Compound (SMILES): Cc1ccnc2c(-c3ccc(Cl)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: LIQFPBBBSNQGAP-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 325.76, ALogP 3.01, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1F)NC1CC1
InChIKey: INUROAGHACZAHJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 519.91, ALogP 5.35, HBA 5, HBD 3, PSA 109, QED 0.3
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NCC4CO4)CC3)nc2n1C1CCCC1
InChIKey: HKIAQLBLDODFTJ-JHNFVTJISA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.57, ALogP 2.96, HBA 7, HBD 2, PSA 87.61, QED 0.66
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(NCCC3CCCCC3)cc2C)n1
InChIKey: HDKSLWHGDILOKK-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 329.45, ALogP 3.21, HBA 5, HBD 2, PSA 75.6, QED 0.85
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@H]1CCC(=O)O1
InChIKey: AWKFMJSRWRFQIH-MHASCOQHSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human GRK6 expressed in Sf9 cells using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 530.56, ALogP 4.4, HBA 5, HBD 4, PSA 129.39, QED 0.28
Compound (SMILES): COc1cc(C)cc2oc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)cc12
InChIKey: YYZMSKFFWLYMCV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Inhibition of C-terminal human recombinant KAT6B (431 to end residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 30 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 421.47, ALogP 4.54, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): CCCCC(=O)N1CCc2cc(-c3ccccc3C(=O)O)ccc2C1
InChIKey: BQOYTZMXIJFNBW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 337.42, ALogP 4.13, HBA 2, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): Cc1cc(C#N)nc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: BKWFUBOAGSECHA-NWDGAFQWSA-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 397.39, ALogP 2.75, HBA 7, HBD 1, PSA 99.73, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: VFUGZCXAEIJKKR-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 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 434.44, ALogP 5.07, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): O=c1ccc2ccc(COc3cccc(F)c3)cc2o1
InChIKey: QCMWOYAGWYHCEC-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 = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1CO
InChIKey: RGCBVPXRUTYQHH-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 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 562.67, ALogP 5.09, HBA 8, HBD 3, PSA 137.39, QED 0.26
Compound (SMILES): CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1c[nH]c2ccc(N)cc12)c1ccc2scnc2c1
InChIKey: RDRCFTISMRKYEA-DEOSSOPVSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to hexameric HIV-1 NL4.3 capsid protein assessed as dissociation constant by SPR assay
Measurement: Kd = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 519.58, ALogP 4.57, HBA 5, HBD 3, PSA 104.11, QED 0.27
Compound (SMILES): CC(C)n1nc(-c2noc(C3CC3)c2-c2cn(C3CCN(C(=O)CCCCCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)cn2)c2c(N)ncnc21
InChIKey: JDDRKTVCZSEINE-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 872.05, ALogP 5.08, HBA 15, HBD 2, PSA 206.74, QED 0.11
Compound (SMILES): CCC(c1cn(-c2ccccc2)nn1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: HPTRTLNDPIJGAZ-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 = 47179 nM (pChEMBL 4.329999923706055)
Descriptors: MW 493.36, ALogP 4.38, HBA 9, HBD 0, PSA 96.31, QED 0.35
Compound (SMILES): N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: KULGWCSQUOZHQG-VIFPVBQESA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 636.99, ALogP 3.86, HBA 4, HBD 3, PSA 75.71, QED 0.44
Compound (SMILES): CN1C(=O)C[C@H]2CC3(CC3)CN2C(=O)c2cncc(c2)NCCCCCCNC(=O)[C@H]1Cc1ccc(Cl)cc1Cl
InChIKey: SZWKBXYVDYHRDG-AZGAKELHSA-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 586.56, ALogP 4.95, HBA 5, HBD 2, PSA 94.64, QED 0.52
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]c(-c3ccccc3)nc12)C(O)CO
InChIKey: NIROIJCUUGXFRQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 325.32, ALogP 0.88, HBA 5, HBD 4, PSA 115.31, QED 0.57
Compound (SMILES): CC1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C5(C)CC5)c34)c(F)c2)OC1
InChIKey: NXDURZMULZKMHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of MAP4K1 in human Jurkat E6.1 cells expressing FLAG-tagged human SLP76 assessed as inhibition of SLP76 phosphorylation at Ser376 residue incubated for 30 mins in presence of anti-CD3 antibody and anti-IgG crosslinking antibody by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 442.47, ALogP 4.48, HBA 6, HBD 3, PSA 91.76, QED 0.54
Compound (SMILES): Cc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: MZSKVJFAJBELCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.5, ALogP 2.41, HBA 9, HBD 2, PSA 124.08, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1N(Cc1cccc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: WBAQHYUKXQPOTM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe04-nitroanilide as peptide substrate preincubated for 14 hrs followed by substrate addition and measured immediately by chymotrypsin-coupled PPIase assay
Measurement: IC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 432.89, ALogP 3.39, HBA 7, HBD 0, PSA 106.3, QED 0.35
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(CN)CC4)cc3OC)n2)c2ccccc21
InChIKey: WAFJUCWERCAHHY-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 511.63, ALogP 4.69, HBA 8, HBD 3, PSA 110.33, QED 0.29
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2ccc(-c3ccc(N4CCNCC4)nc3)cc2n1
InChIKey: XXNAIZAEIVYJDG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 439.55, ALogP 4.45, HBA 8, HBD 2, PSA 78.86, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)cc1
InChIKey: OHQKAWNURSNFSJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 288.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 544.61, ALogP 5.85, HBA 8, HBD 4, PSA 139.63, QED 0.09
Compound (SMILES): O=C1CCC(c2ccc3[nH]ncc3c2)C(=O)N1
InChIKey: ZBMAWULDTNLCEJ-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 229.24, ALogP 1.08, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NC2COC2)cn1)CC1CC1
InChIKey: UMPSMVYRFCDYTM-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.6, ALogP 3.75, HBA 6, HBD 2, PSA 100.63, QED 0.45
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C(=O)NCC5CN(C)C5)cn4n3)n2)C[C@@H]1F
InChIKey: BSYSHMSRKMFGET-JTHBVZDNSA-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 597.7, ALogP 2.38, HBA 12, HBD 2, PSA 123.31, QED 0.4
Compound (SMILES): Cc1cc(Oc2c(C)nn(C)c2C)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: KFVDOJBTCAEQGT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 357.44, ALogP 3.55, HBA 7, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): CCCCC1(C)C(=O)N(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc21
InChIKey: PXPVMYRPTHNCMZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO-K1 cells co-expressing GNA14 assessed as inhibition of Val5-Angiotensin-II induced IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: IC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 413.52, ALogP 6.05, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C(=O)c3ccccc3)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: XDYLFZUUUUJLDE-MTAUIMSBSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 601.11, ALogP 6.13, HBA 8, HBD 2, PSA 127.04, QED 0.21
Compound (SMILES): CCOC(=O)N1CC2(CC[C@H](N3CCC(O)(c4cc(F)cnc4-c4cnccn4)CC3)C2)C1
InChIKey: KJQBPOVKQXYQHT-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Modulatory activity at M2 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.53, ALogP 2.97, HBA 7, HBD 1, PSA 91.68, QED 0.76
Compound (SMILES): C#CCN(Cc1cc(F)c(N)c(F)c1)C(=O)NCC(=O)N1CCC[C@@H]1c1ccccc1SC
InChIKey: CWHNNJUTYULEEX-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human full length N-terminal CypD (42 to 207 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 472.56, ALogP 3.78, HBA 4, HBD 2, PSA 78.67, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)Cn2nc(C(=O)Nc3cccc(OC)c3)c3ccccc32)c1
InChIKey: OUIIWSBYPHAYQP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in daunorubicin fluorescence intensity using daunorubicin as tracer preincubated for 30 mins followed by daunorubicin addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(Br)cc3)nc(NC(=S)N[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)n2)c1
InChIKey: INLHMNZHFKYKNL-CMPUJJQDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins by spectrophotometric assay
Measurement: IC50 = 12170 nM (pChEMBL 4.920000076293945)
Descriptors: MW 745.61, ALogP 3.95, HBA 13, HBD 2, PSA 173.5, QED 0.17
Compound (SMILES): COc1cc(F)ccc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: HXYYNHLBFWYNAK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 505.53, ALogP 4.8, HBA 5, HBD 2, PSA 104.81, QED 0.38
Compound (SMILES): CCC(c1cn(-c2ccc(C(=O)O)cc2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: PJVARGOPBXIWDR-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 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 566.41, ALogP 4.69, HBA 10, HBD 1, PSA 129.95, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NCCCCCCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1
InChIKey: BAWPMINJVHUYHN-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 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 672.81, ALogP 3.41, HBA 8, HBD 4, PSA 167.07, QED 0.17
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: GEOMWDIBKGEBTE-ACCUITESSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 582.68, ALogP 3.81, HBA 6, HBD 2, PSA 111.29, QED 0.21
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4cnc(C(=O)NC)cc4C)CC3)cc2[nH]c1=O
InChIKey: LIRQECDVTOKYJU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP2 by fluorescence anisotropy assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.53, ALogP 2.48, HBA 5, HBD 2, PSA 81.33, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc(C(C)(C)C)c1O
InChIKey: ZKAQOYNUDXRXMA-OCSSWDANSA-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 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 484.67, ALogP 7.01, HBA 4, HBD 3, PSA 69.54, QED 0.13
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccnc3[nH]ccc23)nc(N=S(C)(C)=O)n1
InChIKey: CKJNBDPIEOHIPS-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in 4-NQO treated human HT-29 cells assessed as inhibition of Chk1 phosphorylation at Ser345 residue incubated for 90 mins followed by incubation with 4-NQO for 120 mins by ALPHASCREEN SUREFIRE assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 386.48, ALogP 2.6, HBA 7, HBD 1, PSA 96.36, QED 0.74
Compound (SMILES): CCCOc1ccccc1S(=O)(=O)NC(=O)c1cc2c(C)cc(OC)cc2o1
InChIKey: XTJNYXTXJGVGGB-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 403.46, ALogP 3.66, HBA 6, HBD 1, PSA 94.84, QED 0.65
Compound (SMILES): Clc1cnc2nc1N1CCC(CC1)NCCCOc1ccc3ncn-2c3c1
InChIKey: JQLZIFMINBLSJJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.87, ALogP 2.81, HBA 7, HBD 1, PSA 68.1, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1C1CCCCC1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@H](O)S(=O)(=O)[O-].[Na+]
InChIKey: FAEINEHCDBFEJQ-SADQLZTDSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 531.67, ALogP 1.56, HBA 7, HBD 5, PSA 171.13, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N3C(=O)CC(=O)Nc4c3ccc3ccccc43)cc2)cc1
InChIKey: XBOPBCPMSPBRNI-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.54, ALogP 4.66, HBA 5, HBD 2, PSA 104.81, QED 0.4
Compound (SMILES): CC#CCn1cc(N(CCC)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: BDLLCSYPMZVEEB-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 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 439.55, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.52
Compound (SMILES): CN(C)C(=O)CCc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: YLTAJTQIUSCQDL-FWAIKWLASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 660.8, ALogP 5.01, HBA 9, HBD 2, PSA 113.55, QED 0.23
Compound (SMILES): Cc1ccccc1-c1csc(-c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cc2)n1
InChIKey: YLUVGWCQSYEMOW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 552.12, ALogP 6.48, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc2O)cc1OC
InChIKey: AKKKCTSUTCPKQJ-DHZHZOJOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 427.46, ALogP 4.55, HBA 7, HBD 1, PSA 86.47, QED 0.34
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](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)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)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: WXIDTACBESRRTG-SJVXXREESA-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 4441.28
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2cc(C#CC3(O)COC3)ccc21
InChIKey: LHFVEAMCKXHJFA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1-dependent necroptosis in human U-937 cells
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 470.53, ALogP 2.21, HBA 6, HBD 2, PSA 96.69, QED 0.45
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCS(=O)(=O)CC3)c(F)c2)ncc1-c1cnc(F)nc1
InChIKey: CDTIQFUCGSFWNH-ONEGZZNKSA-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 assessed as reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 589.63, ALogP 5.14, HBA 10, HBD 1, PSA 133.99, QED 0.23
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccsc2)cs1)NO
InChIKey: FCQATAMWPKTAHB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Boc-Lys(trifluoroacetyl)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 2.6, HBA 7, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): COc1ccc(-c2sc(NC(=O)CCCCC(C)=O)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIKey: BTVXCSGUPUHFFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 568.72, ALogP 4.02, HBA 9, HBD 3, PSA 152.79, QED 0.31
Compound (SMILES): CCOC(=O)Cn1c2c(c3ccccc31)C[C@@H]1C[C@@H]2[C@H](OC)CN1C(=O)c1cccnc1SC
InChIKey: JDDJDTPJFXNAGA-BSLALVQMSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM0
Assay: Inhibition of GLUT9 (unknown origin) overexpressed in uric acid-induced HEK293 cells by patch clamp analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 479.6, ALogP 3.89, HBA 7, HBD 0, PSA 73.66, QED 0.39
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: BDCYNMOBTJPEHV-GXSJLCMTSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 285.29, ALogP 1.82, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CC(C)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc2nc(N)ccc2c1
InChIKey: YFJDCURHPCOISW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.43, ALogP 5.13, HBA 3, HBD 1, PSA 59.22, QED 0.64
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6cccs6)CC5)C4)ccc23)c1
InChIKey: WMLIORLQLHIJOU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 704.36, ALogP 6.55, HBA 7, HBD 3, PSA 101.62, QED 0.16
Compound (SMILES): CCC(c1cn(-c2cnn(C)c2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: ZTGZARWLZMEYLK-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 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 526.39, ALogP 3.73, HBA 11, HBD 0, PSA 110.47, QED 0.32
Compound (SMILES): Cc1cc(-c2nc(C)c(C(=O)O)s2)ccc1OCC1CC1
InChIKey: QPQIKMJQSZNGIX-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to 6His tagged recombinant TRBP (unknown origin) extracted from Escherichia coli BL21(DE3) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 303.38, ALogP 3.91, HBA 4, HBD 1, PSA 59.42, QED 0.91
Compound (SMILES): CCc1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: SFERCLORGFKWPI-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Agonist activity at recombinant human GluN1/2A expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 321.31, ALogP 1.18, HBA 5, HBD 3, PSA 118.45, QED 0.74
Compound (SMILES): CCOc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: SXJNQXQKBHOWTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 513.6, ALogP 3.72, HBA 9, HBD 2, PSA 120.42, QED 0.4
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1)C1CC1c1cccnc1
InChIKey: UGRJRUQZYKAWKV-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as binding inhibition constant (Kd) incubated for 10 hrs in presence of atorvastatin-FITC probe by fluorescence polarization analysis
Measurement: Kd = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 510.06, ALogP 5.61, HBA 4, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): Cc1ccc(-c2ncccn2)c(C(=O)N2CCCN2Cc2ccc3nc(C)sc3c2)c1
InChIKey: KFBSKMLBTFDJLC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 429.55, ALogP 4.63, HBA 6, HBD 0, PSA 62.22, QED 0.47
Compound (SMILES): Cc1cc(Br)cc2oc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)cc12
InChIKey: LZHFVJMYXRBVHS-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.34, ALogP 5.29, HBA 4, HBD 1, PSA 76.38, QED 0.44
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWFFPXLWFCYACI-MVNQZMKCSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 511.64, ALogP 5.06, HBA 6, HBD 2, PSA 83.92, QED 0.43
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)cc3)c3c(N)ncnc32)C1
InChIKey: NPZRSECAABLJCZ-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 469.55, ALogP 3.71, HBA 8, HBD 1, PSA 112.05, QED 0.43
Compound (SMILES): Cn1cnc2c(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c(C(N)=O)n3)cncc21
InChIKey: WPTZSFKIESNKBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 430.47, ALogP 2.1, HBA 9, HBD 2, PSA 124.08, QED 0.49
Compound (SMILES): O=C(O)c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: NFDUVSSDGPDOLR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]NCS-382 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.24, ALogP 3.53, HBA 3, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): O=C(O)c1ccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)c(Cl)c1
InChIKey: WJCWTWXVXKCZBJ-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 535.86, ALogP 7.17, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): CC(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cnn(C)c5)ccc43)cc2)on1
InChIKey: RNJRVURZHQSJRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 440.51, ALogP 4.72, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cncc2c1ccn2C
InChIKey: NCIJXVHRUJRVOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 95.04 nM (pChEMBL 7.019999980926514)
Descriptors: MW 499.58, ALogP 3.33, HBA 9, HBD 2, PSA 120.42, QED 0.43
Compound (SMILES): CCOP(=O)(OCC)c1ccc(C(=O)c2[nH]c(Cl)c(Cl)c2-n2c(C(=O)c3ccc(P(=O)(OCC)OCC)cc3O)cc(Cl)c2Cl)c(O)c1
InChIKey: VSAZSOAJLGQSIV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of C-terminal GST-tagged human BCL-XL extracted from Escherichia coli BL21 (DE3) incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 782.33, ALogP 8.08, HBA 11, HBD 3, PSA 166.38, QED 0.08
Compound (SMILES): O=c1ccc2ccc(COc3ccccc3F)cc2o1
InChIKey: JZLUMQGZPNTNSS-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C=O)c2[nH]ncc2c1
InChIKey: IQEZOCNWYWAXSA-LJAQVGFWSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Nano Luc-fused wild type AKT2 (unknown origin) expressed in HEK293 cells using luciferase substrate preincubated for 2 hrs followed by substrate added by NanoBRET Live cell target engagement assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 590.65, ALogP 5.84, HBA 8, HBD 3, PSA 144.47, QED 0.21
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)ncc2C2CCN(CC3CCCC3)CC2)CC1
InChIKey: SCQHXMIMWDQIRJ-HCGLCNNCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 484.09, ALogP 5.96, HBA 6, HBD 3, PSA 73.31, QED 0.45
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCNCC1
InChIKey: OBVVESZTBNWRCW-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 420.94, ALogP 3.49, HBA 5, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): O=C(O)c1cc2ccc(=O)oc2cc1O
InChIKey: SSYRTNYKCKNPJB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNLDAEFK-Quencher as substrate incubated for 1 hr by FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 206.15, ALogP 1.2, HBA 4, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): CC(F)(F)CN(CCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GLDUDEBNWQVOMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 481.48, ALogP 3.32, HBA 6, HBD 0, PSA 117.9, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(=O)(=O)NCCCO)cc3)CC2)ncc1CO
InChIKey: GMNPWEPIEQTNLL-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 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 656.81, ALogP 4.65, HBA 10, HBD 4, PSA 160.7, QED 0.15
Compound (SMILES): COCCOCc1nn(C)c2c1CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(CCN3CCOCC3)c3c-2c(Cl)ccc13
InChIKey: GVQOWOOKPILRDL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 863.48, ALogP 7.97, HBA 13, HBD 1, PSA 118.03, QED 0.14
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2cc(C(C)(C)C)ccc2OC1
InChIKey: ZGKHLOUEBQRUQB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.46, ALogP 4.12, HBA 3, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): CC(=O)Oc1cc(C)c2c(c1)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O2
InChIKey: LSPZGEMJFARJSN-QSHPFJJQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 438.65, ALogP 8.2, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: VHWKIKXBARDVGT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 603.72, ALogP 7.29, HBA 9, HBD 4, PSA 156.43, QED 0.06
Compound (SMILES): COc1ccc(-c2csc(C(=O)NOCCCCCC(=O)NO)n2)cc1
InChIKey: LAFLKLWIJPLLQL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Boc-Lys(trifluoroacetyl)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 2.55, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H]2C[C@@](C)(C(=O)O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)O[C@H]1CC[C@@H](O)CC1
InChIKey: ZJHOBYLAMRRTHA-KIXOAKCOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 627.69, ALogP 4.82, HBA 11, HBD 2, PSA 146.02, QED 0.27
Compound (SMILES): Cl.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1
InChIKey: JDTITRHRZBTMMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 10660 nM (pChEMBL 4.96999979019165)
Descriptors: MW 538.53, ALogP 4.91, HBA 7, HBD 4, PSA 117.9, QED 0.28
Compound (SMILES): Cc1ccc(O)cc1-c1c(N)c(=O)[nH]c2cc(Cl)cnc12
InChIKey: HOEBQLINEIJNTI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant N-terminal GST-Thrombin-tagged human WEE1 (215 to 646 end residues) incubated for 45 min in presence of ATP by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 2569.7 nM (pChEMBL 5.590000152587891)
Descriptors: MW 301.73, ALogP 2.84, HBA 4, HBD 3, PSA 92, QED 0.64
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OUZWUKMCLIBBOG-ZBJDZAJPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 258.32, ALogP 1.34, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cncn4CCCCCCCCc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(C)=O)[C@@H](C)OP(=O)(O)O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: RUMQYEUDCFUZCJ-NHAIDHRXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-PLH*SpT from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1979.24
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GQFQWJCQTSEIGV-RLACGHOJSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 548.57, ALogP 4.14, HBA 4, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(=O)(=O)NCCO)cc3)CC2)ncc1CO
InChIKey: KXFLRQLDFFDBFU-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 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 642.78, ALogP 4.26, HBA 10, HBD 4, PSA 160.7, QED 0.18