lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cnc(Cl)cc1N1CCC(F)(F)CC1)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: MVWZHDGRFGABKP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 468.9, ALogP 4.93, HBA 6, HBD 1, PSA 75.42, QED 0.43
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccc(F)c3)CC2CN(C)C)c1
InChIKey: FRHHUJHFLPXGFM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 400.49, ALogP 2.67, HBA 4, HBD 1, PSA 53.01, QED 0.81
Compound (SMILES): CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCC[C@@H]1NC(=O)c1cccc2ccccc12
InChIKey: BGDFZXDFZMAZSX-RTWAWAEBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in escherichia coli measured after 24 hrs by SDS-PAGE
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 525.4, ALogP 5.02, HBA 5, HBD 3, PSA 113.37, QED 0.31
Compound (SMILES): COc1ccc(C(=O)c2ccc(Cn3ccnc3)cc2)cc1
InChIKey: HSALEOLNACYNDD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using androstenedione as substrate assessed as reduction in 3H2O formation preincubated for 5 mins in presence of NADPH followed by microsomal protein addition and measured after 3 hrs
Measurement: IC50 = 237.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 292.34, ALogP 3.17, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4cccc(Cl)c4)cc23)c1)N1CCOCC1
InChIKey: LHTSBEPBQXPFGV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.93, ALogP 4.42, HBA 5, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): Nc1ncc(-c2ccccc2)cc1-c1ccc(O)cc1
InChIKey: LLZFXGMYYGHIPC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using UbA10 as substrate incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 262.31, ALogP 3.7, HBA 3, HBD 2, PSA 59.14, QED 0.74
Compound (SMILES): CN(CC(=O)NCc1ccccc1)C(=O)CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WNSAXKBODJJHCF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 477.44, ALogP 3.67, HBA 4, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): O=S(=O)(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(Cl)cc1
InChIKey: UVTXIYNOQLNMPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 560.08, ALogP 5.74, HBA 7, HBD 3, PSA 109.14, QED 0.19
Compound (SMILES): COc1cccc(-c2ccnc(-c3nc4c(s3)CNCC4)c2C)c1
InChIKey: HEYRUSDMGAIULN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 337.45, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CC1=C(C)C2C(c3ccc(Cl)cc3)N[C@@](C)(CC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c3nnc(C)n3C2S1
InChIKey: WKAQMVCFMYFPNO-CCEYQUQCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1020.72
Compound (SMILES): CCCCC(Nc1c(C#N)c(-c2ccc(-c3ccccc3OCC)cc2)nc2cnccc12)C(N)=O
InChIKey: PXFNGTZAJKBSAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.58, ALogP 5.69, HBA 6, HBD 2, PSA 113.92, QED 0.3
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)[C@@H](CC(C)C)NC(=O)c2cccc3ccccc23)CC1
InChIKey: ONDWZKGQCUICRL-JHOUSYSJSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 669.82, ALogP 4.42, HBA 6, HBD 3, PSA 137.15, QED 0.16
Compound (SMILES): NC[C@]1(c2ccsc2)[C@@H]2CCN(c3nc4nc(Sc5cccnc5C(F)(F)F)cnc4[nH]3)C[C@@H]21
InChIKey: WIFJQCDNOHIUMS-YPENRWOSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 503.58, ALogP 4.33, HBA 8, HBD 2, PSA 96.61, QED 0.42
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c(C)c(=O)n(Cc3nc(C)c4c(F)cccc4n3)c(=O)n21
InChIKey: AAQRPCKTDGZDPR-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 490.54, ALogP 1.36, HBA 10, HBD 1, PSA 116.34, QED 0.43
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C(=O)CCC[C@@]43C=O)[C@@H]1CCC2=O
InChIKey: CIXVAQKGJRZHQB-LBRNMREWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 51050.5 nM (pChEMBL 4.289999961853027)
Descriptors: MW 314.38, ALogP 2.45, HBA 4, HBD 0, PSA 68.28, QED 0.7
Compound (SMILES): CN1CCN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C(C(=O)NC(C)(C)C)C1
InChIKey: CMZYPGWYRMTMMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 498.5, ALogP 2.95, HBA 5, HBD 1, PSA 59.13, QED 0.65
Compound (SMILES): O=C1NCCc2c1cnn2-c1ccnc(Cc2cc(F)c(Cl)c(C(F)(F)F)c2)c1
InChIKey: PWXADQWVACHIJR-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.79, ALogP 3.96, HBA 4, HBD 1, PSA 59.81, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCCc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: LIZWXJMOSPPGAG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus ATCC 29213 FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 690.83, ALogP 5.53, HBA 11, HBD 7, PSA 203.44, QED 0.05
Compound (SMILES): Cc1ccc(-c2cnccc2-c2cnc(Nc3ccc(O)cc3)s2)c(Cl)c1
InChIKey: QYDBOFPHPMYWDO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human LIMK1 (321 to 647 residues) expressed in Sf9 cells using dextrin as substrate incubated for 30 mins by micro-scintillation fluid method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 393.9, ALogP 6.28, HBA 5, HBD 2, PSA 58.04, QED 0.4
Compound (SMILES): CCOC(=O)C(C)(C)Oc1cccc(CN(CCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1
InChIKey: UGUHODRRIAMHFO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.78, ALogP 4.45, HBA 10, HBD 1, PSA 125.04, QED 0.18
Compound (SMILES): O=C1C(Nc2ccccc2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: HUCQMRYDVBGPJG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 396.45, ALogP 3.81, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): CCOC(=O)COc1cccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCCN(C)C)c1
InChIKey: GVUAPLXEKDLOAM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 203.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 633.79, ALogP 4.24, HBA 10, HBD 2, PSA 137.07, QED 0.12
Compound (SMILES): Cc1c(C(=O)NC(CCC2(C)CC2)C(=O)Nc2ccccc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: ITEWYIFEUIXPOQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 435.57, ALogP 4.8, HBA 3, HBD 3, PSA 91.06, QED 0.58
Compound (SMILES): CS(=O)(=O)/N=C(\NCc1cccc(Cl)c1)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: YQMALIBWCWOFAQ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 562.91, ALogP 5.69, HBA 4, HBD 2, PSA 88.38, QED 0.22
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)[C@H]2CC[C@H](C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)CC2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PZDYCVXJBYWTGR-KWFZUSBSSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 915.15, ALogP 5.63, HBA 6, HBD 4, PSA 157.02, QED 0.13
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc3c4ccccc4c4ccccc4c3n2)c1
InChIKey: GGSHYWYSRDNVOT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 456.53, ALogP 5.08, HBA 7, HBD 1, PSA 86.23, QED 0.28
Compound (SMILES): CC(C)n1nc(-c2noc(C3CCN(CC4CCOCC4)CC3)n2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: UJUAVMMBEQQODS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.53, ALogP 4.27, HBA 7, HBD 0, PSA 69.21, QED 0.63
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cccc4ccccc34)o2)nc2ccc([N+](=O)[O-])cc12
InChIKey: BSWSFCALIUTWFM-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 36720 nM (pChEMBL 4.429999828338623)
Descriptors: MW 410.39, ALogP 5.92, HBA 5, HBD 1, PSA 106.47, QED 0.29
Compound (SMILES): CNC(=O)c1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1
InChIKey: WOWZSBFKHYIANX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 3782 nM (pChEMBL 5.420000076293945)
Descriptors: MW 371.4, ALogP 3.24, HBA 4, HBD 3, PSA 99.77, QED 0.51
Compound (SMILES): O=C(NCCCNC1CCCCC1)c1ccc(CNCCCNC2CCCCC2)cc1
InChIKey: BKKGYNBROFYJHR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by competitive binding assay method
Measurement: IC50 = 699.4 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.67, ALogP 4.13, HBA 4, HBD 4, PSA 65.19, QED 0.36
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCNC(=O)c2ccccc2NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)Cc2cccc3ccccc23)c1
InChIKey: CHPPXVHKCHZTIK-VQJUJIIGSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 (unknown origin) using SPKRIAKRRS(CONH2) peptide as substrate assessed as SAH production incubated for 10 mins in the presence of SAM by HPLC analysis
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1104.34
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCN(C)CC1
InChIKey: VAPAUPMTRQPUOA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 553.75, ALogP 2.89, HBA 9, HBD 2, PSA 116.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1
InChIKey: KKTRCZWTWYYSCY-YMQACAQUSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1647.96
Compound (SMILES): CC1=CC(=O)C(CCCCCC2=CC(=O)C(C)=CC2=O)=CC1=O
InChIKey: BANPCENQUBNDKM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 dependent transcriptional activity in human HeLa cells
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.36, ALogP 2.99, HBA 4, HBD 0, PSA 68.28, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIKey: JPECMMZHGMEUBF-SQIXAUHQSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Inhibition of full-length human DNMT2 expressed in bacteria using tRNA-Asp as substrate and 3H-SAM as cosubstrate by tritium incorporation assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 570.49, ALogP 0.26, HBA 13, HBD 5, PSA 229.01, QED 0.16
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)o2)cc1
InChIKey: UDCAKLDMNJRQKW-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 8603 nM (pChEMBL 5.070000171661377)
Descriptors: MW 416.43, ALogP 6.11, HBA 5, HBD 1, PSA 106.47, QED 0.29
Compound (SMILES): CC(C)(Sc1ccncc1C(=O)N1CCc2ccccc2C1)C(=O)O
InChIKey: IORHURXRLNIFSG-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 13670 nM (pChEMBL 4.860000133514404)
Descriptors: MW 356.45, ALogP 3.24, HBA 4, HBD 1, PSA 70.5, QED 0.85
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)c1cncc(Br)c1
InChIKey: ONFKSIAIGJJXER-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.63, ALogP 5.65, HBA 3, HBD 0, PSA 43.1, QED 0.54
Compound (SMILES): COc1cccc(OC)c1[C@H]1CC[C@@H](N2CCN(C3CCCCC3)CC2)CC1
InChIKey: KUABCMYWOYJHGI-TYKWCNGQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membranes assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 386.58, ALogP 4.68, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)NCCOCCOCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: GYKNPXCQINZRLL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Induction of degradation of AURORA-A in human MV4-11 cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 963.38, ALogP 4.41, HBA 15, HBD 4, PSA 238.07, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C/C(=N/Nc3ccccc3C(=O)O)C2=O)cc1
InChIKey: VHNWYITXUYHPTH-ZHZULCJRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 387.38, ALogP 0.83, HBA 7, HBD 3, PSA 154.52, QED 0.65
Compound (SMILES): CCn1c(=O)c2nccn2c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: HHLJTCIVMSRMAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.38, ALogP 1.99, HBA 6, HBD 1, PSA 81.29, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(C(=O)c3c[nH]c4cccc(Cc5ccccc5)c34)CC2)cc1
InChIKey: FODHGJPARAFZTG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic peptide RHKKAc-AMC as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.56, ALogP 3.84, HBA 4, HBD 3, PSA 88.67, QED 0.3
Compound (SMILES): c1csc(-c2csc(Nc3ccc4c(c3)OCO4)n2)n1
InChIKey: HLVXQMTZCICUFK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 303.37, ALogP 3.74, HBA 7, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cc(-c4cn[nH]c4)ccc3[nH]2)c1
InChIKey: UNLXJFORSAWCLO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 as substrate incubated for 4 hrs by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 346.39, ALogP 3.5, HBA 3, HBD 3, PSA 82.8, QED 0.52
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)cn1
InChIKey: HIWYRXWPCQHOSO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.91, ALogP 2.12, HBA 5, HBD 2, PSA 116.67, QED 0.71
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(OC)cc1
InChIKey: PIWKWHBZBXAVQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 648.68, ALogP 6.04, HBA 9, HBD 2, PSA 151.84, QED 0.16
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccccc3C)CC2)nc(N2CCCCC2)n1
InChIKey: KTCRYTJPCBTFKP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.51, ALogP 3.05, HBA 5, HBD 0, PSA 52.57, QED 0.82
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)C
InChIKey: VURQKZCOEUNYNX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.67, ALogP 3.21, HBA 8, HBD 2, PSA 113.68, QED 0.28
Compound (SMILES): CCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: GNIAHCNFFHEHEQ-GBGDZKMASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 209.89 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.48, ALogP 4.02, HBA 4, HBD 0, PSA 60.44, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCCCC1)N(C)C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: UCOPYJNNRRTWAS-RGDWKZLVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP tagged rat apelin receptor expressed in CHO cell membrane incubated for 3 hrs by gamma counter analysis
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 2255.55
Compound (SMILES): COc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1
InChIKey: PRWZVZWQSRHWCY-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 445.51, ALogP 5.78, HBA 4, HBD 1, PSA 51.38, QED 0.43
Compound (SMILES): COc1ccc(-c2nnc(/N=C3\NC(=O)CS3)s2)cc1
InChIKey: LWFGVNBGXCJVOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 306.37, ALogP 2.06, HBA 7, HBD 1, PSA 76.47, QED 0.94
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cccc(N4CCCC4=O)c3F)n2)cc1Cl
InChIKey: MTJOOXMWMDSRFV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.88, ALogP 4, HBA 7, HBD 2, PSA 106.26, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1onc(C)c1-2
InChIKey: PIUIYDIJKKQYAX-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 in human MV4-11 cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 395.85, ALogP 4.08, HBA 5, HBD 1, PSA 90.71, QED 0.72
Compound (SMILES): CCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIKey: SOBZOKZWAIXTNP-HQHTXKLGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 532.08, ALogP 5.13, HBA 7, HBD 1, PSA 84.36, QED 0.45
Compound (SMILES): CCCCCCNCC[C@@H]1CCC[C@H](c2ccccc2)O1
InChIKey: UCHGOISOQOFNHB-RBUKOAKNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membranes assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 289.46, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CCCOc1cccc(NC(=O)Cc2csc(NS(=O)(=O)C3CC3)n2)c1
InChIKey: TZOFBVANRQQZDH-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 395.51, ALogP 3.02, HBA 6, HBD 2, PSA 97.39, QED 0.68
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cn1
InChIKey: XDLYKKIQACFMJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha assessed as inhibition constant
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 425.49, ALogP 2.25, HBA 9, HBD 2, PSA 125.38, QED 0.62
Compound (SMILES): NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2F)[nH]1)c1nc(CCO)cs1
InChIKey: BNLIEBFODQIJGR-INIZCTEOSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp120-mediated cell-cell fusion between HIV1 ADA infected human H9 cells to human TZM-bl cells transmitting cells treated for 1 hr followed by washout cells incubated 24 hrs with acceptor cells by luciferase reporter gene based CXCR4 tropic assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 442.44, ALogP 3.26, HBA 5, HBD 4, PSA 104.03, QED 0.42
Compound (SMILES): C=C(C(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C(F)(F)F
InChIKey: ADZCQZOSAGKWFG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human recombinant tissue transglutaminase expressed in Escherichia coli using Cbz-Glu-(gamma-p-nitrophenylester)Gly (AL5) as substrate assessed as substrate hydrolysis by measuring KI incubated for 20 mins by colorimetric analysis
Measurement: Ki = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 427.47, ALogP 2.11, HBA 3, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CC(=O)OC[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIKey: WYLVHBJTPIXZSO-QSPSTWPYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 43954.16 nM (pChEMBL 4.360000133514404)
Descriptors: MW 332.48, ALogP 4.24, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): Cc1cc(=O)c2c(OCC(O)CC(O)CO)ncc(Cl)c2n1-c1c(Cl)cccc1Cl
InChIKey: XNUWGAOWLHXYGX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 473.74, ALogP 3.14, HBA 7, HBD 3, PSA 104.81, QED 0.49
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCN(C)Cc1ccc(O)cc1
InChIKey: ATEUZIGVIWVOIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 394.52, ALogP 4.86, HBA 5, HBD 1, PSA 54.7, QED 0.37
Compound (SMILES): COC(=O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: BYTYNACYRCCYQA-VKHMYHEASA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 191.14, ALogP -2.28, HBA 5, HBD 3, PSA 112.93, QED 0.34
Compound (SMILES): CCN1CCc2c(c3cc(F)ccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl
InChIKey: WWMLJSNCBKSEIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 445.58, ALogP 5.05, HBA 4, HBD 1, PSA 33.33, QED 0.47
Compound (SMILES): CCCCCOc1cc2c(cc1-c1cc(CCC(=O)O)ccc1O)C(C)(C)CCC2(C)C
InChIKey: FJNDNCQJXVNDJM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha (unknown origin)
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.61, ALogP 6.99, HBA 3, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)COC(=O)NS(=O)(=O)c4ccc(OC(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: JLMRPDFFAJUPGE-YVBUYISXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR in expressed in CHO cells by luciferase reporter assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 619.87, ALogP 6.15, HBA 7, HBD 3, PSA 122.16, QED 0.32
Compound (SMILES): CCOC(=O)c1cc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)ncn1
InChIKey: HSCHEEFSTGEALA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human VEGFR2 autophosphorylation transfected in CHO cells measured after 2 hrs by chemiluminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.43, ALogP 5.87, HBA 6, HBD 1, PSA 90.41, QED 0.35
Compound (SMILES): O=C([C@H]1CC[C@@H](n2cc(-c3ccc(-c4ccccc4)cc3)nn2)C1)N1CCC(F)(F)C1
InChIKey: ZIKKMCYAVPHJKI-LEWJYISDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by spectroscopic analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 422.48, ALogP 4.82, HBA 4, HBD 0, PSA 51.02, QED 0.61
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccc(Cl)c(Cl)c3)n2)cc(N2CCCC2=O)c1
InChIKey: FHRVHTJBURCRMU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.39, ALogP 4.43, HBA 7, HBD 2, PSA 106.26, QED 0.48
Compound (SMILES): CC(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: AMQBZIOEYROBSY-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 1773 nM (pChEMBL 5.75)
Descriptors: MW 360.24, ALogP 4.48, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Brc1cc2c(c3ccccc13)N1OC(C2)CC1CCc1ccccc1
InChIKey: LKVLJLOMWIOMFA-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant SphK2 (unknown origin) using NBD-sphingosine as substrate in presence of ATP by fluorescence plate reader analysis
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 394.31, ALogP 5.67, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(/C=C/c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIKey: HQOFBYWKVVCCMS-VAWYXSNFSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.61, ALogP 5.46, HBA 4, HBD 2, PSA 92.34, QED 0.32
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CCCCC1
InChIKey: IDIXDCGAMNDIJB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.03, ALogP 5.32, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1C(=O)CCl
InChIKey: ZOZHQZZVFHCJAX-FXAWDEMLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 417.29, ALogP 4.08, HBA 3, HBD 1, PSA 62.4, QED 0.52
Compound (SMILES): COc1ccc(-c2nn(C(=O)N3CCN4CCC3CC4)c3c2CCOC3)cc1
InChIKey: HETPCFGGOCHPAU-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human fibroblast
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 382.46, ALogP 2.38, HBA 6, HBD 0, PSA 59.83, QED 0.8
Compound (SMILES): O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ncc(-c2ccc(O)cc2)s1
InChIKey: CXOZDYPHTOUBCX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 461.46, ALogP 2.76, HBA 7, HBD 5, PSA 131.78, QED 0.27
Compound (SMILES): OC(COc1cccc(OCC(O)CN2CCCCC2)c1)CN1CCCCC1
InChIKey: FHFSLXLDKXBOQN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.54, ALogP 2.14, HBA 6, HBD 2, PSA 65.4, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CCCN(c2ccc(-c3ccccc3F)cc2)C1=O
InChIKey: REWSBQAKQNWBKS-QFIPXVFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.45, ALogP 5.83, HBA 2, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C(=O)O)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: DOINZUVCJSRIKJ-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 632.85, ALogP 5.54, HBA 7, HBD 3, PSA 103.37, QED 0.35
Compound (SMILES): CN(C)c1ccc(-c2nc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: FHTKFPAEMFZRRR-LFIBNONCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using (Boc-Lys (Ac)-AMC substrate incubated for 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 505.58, ALogP 4.9, HBA 5, HBD 4, PSA 110.35, QED 0.14
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCN(C)Cc1cccc(O)c1
InChIKey: SCJPWOHLZTWEMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.49, ALogP 4.47, HBA 5, HBD 1, PSA 54.7, QED 0.42
Compound (SMILES): O=C(COc1ccc(-c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCCCn1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
InChIKey: IKSSSOWOJYECQR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 865.9
Compound (SMILES): O=C1NCCCCCNc2nccc(n2)Nc2cc1[nH]n2
InChIKey: LFAOBOWYZYMDBR-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2 (174 to end residues) (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 287.33, ALogP 1.27, HBA 6, HBD 4, PSA 107.62, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccc(C)cc3)cc2)cc1
InChIKey: VXHKYWBJQDUVIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 537.69, ALogP 6.34, HBA 5, HBD 1, PSA 81.06, QED 0.25
Compound (SMILES): C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\NC(=O)c1cc(NCCCC)c(Oc2ccccc2)c(S(N)(=O)=O)c1
InChIKey: AUECZLRBMFZTBC-BNIPGBBVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 612.18, ALogP 5.95, HBA 8, HBD 3, PSA 127.81, QED 0.1
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)N3CCNCC3)cn2)nc1-c1ccc2scnc2c1.Cl
InChIKey: RSRHAKKBNYJZOD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 431.53, ALogP 3.25, HBA 8, HBD 2, PSA 95.93, QED 0.51
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCOCC3)c2n1
InChIKey: BTUPNFIVUXKROL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in cryopreserved human PBMC assessed as IFN-alpha production after 24 hrs by MSD assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 349.44, ALogP 2.09, HBA 7, HBD 2, PSA 108.05, QED 0.71
Compound (SMILES): COc1ccc(-c2oc3cc(OC)c(I)cc3c(=O)c2O)cc1
InChIKey: KZNYVZFDNAOGPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 7.19 nM (pChEMBL 8.140000343322754)
Descriptors: MW 424.19, ALogP 3.79, HBA 5, HBD 1, PSA 68.9, QED 0.65
Compound (SMILES): CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc3ccccc3)O[C@]23CCCO3)C1
InChIKey: BDCNGNJVUCCKLW-YIJABZKVSA-N
Target: Integrin alpha-M/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11215
Assay: Antagonist activity at integrin CD11B/CD18 (unknown origin)
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 824.03, ALogP 2.69, HBA 9, HBD 8, PSA 243.29, QED 0.07
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)cc1
InChIKey: AIGSGJXYLHDMBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 506.55, ALogP 1.65, HBA 11, HBD 3, PSA 157.48, QED 0.34
Compound (SMILES): COc1ccc2nc(-c3cn(CCCCCCCCO)nn3)sc2c1
InChIKey: YBSIZIMJPWIBJJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki = 241.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 360.48, ALogP 3.9, HBA 7, HBD 1, PSA 73.06, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)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(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: WLSMWHKXZYJJHE-AFSLGNRESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant His-tagged human Bcl-xL expressed in Escherichia coli assessed as inhibition constant by SPR analysis
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1570.9
Compound (SMILES): CC(=O)N1c2nc(C)cc(=O)n2[C@H](c2ccc(Br)cc2)N1C(C)=O
InChIKey: WJUVUTHXZGHZOG-HNNXBMFYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 391.23, ALogP 1.99, HBA 5, HBD 0, PSA 75.51, QED 0.75
Compound (SMILES): O=C1CCc2cc(NC(=O)c3sc(N4CC(O)C4)nc3-c3cccc(F)c3)ccc2N1
InChIKey: CWZYHYDTJZNWHW-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of full length human ALDH1A3 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 438.48, ALogP 3.27, HBA 6, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): O=C(OCc1cc(=O)c(O)co1)c1ccc2c(c1)OCCO2
InChIKey: PWEYNGIPEDFNOJ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 304.25, ALogP 1.47, HBA 7, HBD 1, PSA 95.2, QED 0.86
Compound (SMILES): CCC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: FDQUFLLOIZQETM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation by Kinase-Glo luminescent assay
Measurement: IC50 = 70.61 nM (pChEMBL 7.150000095367432)
Descriptors: MW 386.81, ALogP 4.3, HBA 5, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(/C=C/c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: PRPAASSVDIZIJI-MIIBGCIDSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 678.79, ALogP 4.57, HBA 8, HBD 4, PSA 201.08, QED 0.14
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIKey: NJMQBMZZAOYDRF-ZDUSSCGKSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 303.32, ALogP 0.55, HBA 5, HBD 3, PSA 126.94, QED 0.51
Compound (SMILES): COCCOCOc1ccc2c(c1)O[C@H](CN(Cc1ccc(Br)cc1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)[C@H]2N
InChIKey: QRQAGDGLLUPMLV-IGOOQNSHSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Inhibition of recombinant human BAX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of liposome permeabilization and measured for 2 hrs by fluorescence analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 688.62, ALogP 5.28, HBA 7, HBD 2, PSA 112.35, QED 0.13
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1cccc(C)c1
InChIKey: IRAGNLXNKGAYDW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 > 63300 nM (pChEMBL 4.198999881744385)
Descriptors: MW 304.39, ALogP 4.57, HBA 3, HBD 2, PSA 59.14, QED 0.74
Compound (SMILES): COc1ccc([C@H]2CCN(Cc3cccnc3)C(=O)[C@@H]2NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: OPCAGRQTQBCFJK-DHIUTWEWSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in CHO cells assessed as increase in calcium flux incubated for 50 mins by FLIPR calcium 5 dye based fluorescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.5, ALogP 3.94, HBA 4, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: OYNBEDDKSIPEQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by Ambit kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.85, ALogP 4.4, HBA 4, HBD 2, PSA 83.98, QED 0.67