lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN(c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: GESPQVXZLMHYFH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 4109 nM (pChEMBL 5.389999866485596)
Descriptors: MW 425.51, ALogP 4.61, HBA 4, HBD 2, PSA 94.91, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Cl)c(C(=O)N(C)C)c2)c1=O
InChIKey: CQDKWYPGWAEELX-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 457.96, ALogP 1.36, HBA 7, HBD 1, PSA 93.57, QED 0.68
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(Cl)ccc2OC1C(F)(F)F
InChIKey: MZKIMVRXOFRAQO-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 279.6, ALogP 3.28, HBA 3, HBD 0, PSA 52.37, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)c3nn(C/C=C/c4ccccc4)c(c31)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: RJVOKTKMVJGWMO-MAJDWUNFSA-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 = 950.6 nM (pChEMBL 6.019999980926514)
Descriptors: MW 428.58, ALogP 5.4, HBA 4, HBD 0, PSA 51.96, QED 0.66
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc5cc(C6CC6)n(-c6cccc(C(C)(C)O)n6)c5n4)cc3)CC2)CC1
InChIKey: DXNXXWSBKNTVFP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 566.75, ALogP 4.88, HBA 9, HBD 2, PSA 85.58, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)c1[nH]c2c(c1C(C)C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1
InChIKey: LRDFGUVOMSTDOL-SFHVURJKSA-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 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 437.58, ALogP 5.22, HBA 3, HBD 3, PSA 91.06, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(-c2cnc(N)cn2)c(F)c1
InChIKey: MFUNDAOPJSBNBX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in LTB4 level preincubated for 15 mins followed by calcium ionophore A23187 addition and measured after 30 min
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 245.3, ALogP 3.16, HBA 3, HBD 1, PSA 51.8, QED 0.84
Compound (SMILES): Cc1cc2c(-n3cncn3)nc3c(F)c(-c4cc(O)cc5ccc(Cl)cc45)c(CCC#N)cc3c2n1[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: WXNLBQGRCDDZBH-BDGIHFKJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant (unknown origin) preincubated for 4 hrs followed by SOS1 addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 578.05, ALogP 6.39, HBA 8, HBD 2, PSA 104.58, QED 0.25
Compound (SMILES): Clc1ccccc1-c1nnc(Cn2c(CN3CCOCC3)nc3ccccc32)o1
InChIKey: BAWFHMGCKIAVEL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by colorimetric assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.88, ALogP 3.62, HBA 7, HBD 0, PSA 69.21, QED 0.5
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cccc3ccccc23)CC1
InChIKey: OYSDKVKVTQRPPF-QCDSWUKFSA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 627.74, ALogP 3.4, HBA 6, HBD 3, PSA 137.15, QED 0.2
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIKey: QWOALMVPEQWBTM-ZQDZILKHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) using Dacyl-KTSAVLQSGFRKME-Edans fluorogenic peptide as substrate pre-incubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 36.82 nM (pChEMBL 7.429999828338623)
Descriptors: MW 485.51, ALogP 1, HBA 5, HBD 3, PSA 131.4, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(N/N=C(\C)C2Cc3cc(Cl)ccc3OC2=O)nc1C
InChIKey: JRUQVGCNIKFIJZ-ZVBGSRNCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo luminescent Kinase Assay
Measurement: IC50 = 0.216 nM (pChEMBL 9.670000076293945)
Descriptors: MW 407.88, ALogP 3.85, HBA 8, HBD 1, PSA 89.88, QED 0.35
Compound (SMILES): CC(C)CN[C@H]1CS(=O)(=O)C[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: MQTRJKDNSMFBSW-FZMZJTMJSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human IMR-32-ARE-Luc cells by Bright-Glo luciferase assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.31, ALogP 2.59, HBA 4, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCC(C(=O)OC)CC1
InChIKey: GBWWJSVWFPTHKO-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 642.8, ALogP 4.53, HBA 10, HBD 1, PSA 132.88, QED 0.2
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)[C@H](C)n2nnnc2N1C
InChIKey: QUNODOWDVLTAHL-JTQLQIEISA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 338.38, ALogP 1.78, HBA 7, HBD 2, PSA 104.62, QED 0.74
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)ccnc1-c1nc2c(s1)CNCC2
InChIKey: DUQQYUYYKZZOML-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 365.46, ALogP 3.6, HBA 6, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): O=c1cc(OCCN2CCOCC2)c2ccccc2o1
InChIKey: YDEKYDSVGJEDFH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 20 min by fluorescent spectrophotometric assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 275.3, ALogP 1.5, HBA 5, HBD 0, PSA 51.91, QED 0.79
Compound (SMILES): O=C(CCn1cnc2sc3c(c2c1=O)CCCCC3)Nc1ccccc1[N+](=O)[O-]
InChIKey: DQBFLRQECZIPPY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of GST fused SHP2 PTP domain (unknown origin) using EFpYAEVGRSPPDPAK peptide as substrate incubated for 30 mins by malachite green staining based analysis
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 3.66, HBA 7, HBD 1, PSA 107.13, QED 0.39
Compound (SMILES): CCn1c(=O)c2ccnn2c2cc(NC)c(C(=O)NCc3cccnc3)cc21
InChIKey: RQPADNQUANMUPN-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 376.42, ALogP 2.04, HBA 7, HBD 2, PSA 93.32, QED 0.56
Compound (SMILES): N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1c(Cl)cccc1Cl
InChIKey: QGTYVTZKBLECGF-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease by phenol red method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 351.15, ALogP 1.59, HBA 5, HBD 3, PSA 124.76, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5ccccc5OC(F)(F)F)c4n3)cc2)CC1
InChIKey: INLITTXFDDYVTE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 532.55, ALogP 4.06, HBA 9, HBD 1, PSA 92.59, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(C)c2)cn1
InChIKey: AIFHVXWGUFUOTG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant His-tagged human FGFR4 (781 to 1338 residues) expressed in insect cells incubated for 1 hr by caliper mobility shift assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 552.6, ALogP 5.59, HBA 5, HBD 3, PSA 89.6, QED 0.33
Compound (SMILES): CCOC(=O)Oc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1
InChIKey: LGYAXXBEAXZUNZ-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha stimulated STAT phosphorylation preincubated for 30 mins followed by IFN alpha stimulation for 15 mins by flow cytometry method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 427.85, ALogP 4.25, HBA 8, HBD 3, PSA 128.46, QED 0.48
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4ccccc4O)cc23)CC1
InChIKey: ISEVDBBZOFRQNF-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 431.49, ALogP 5.48, HBA 4, HBD 2, PSA 62.38, QED 0.45
Compound (SMILES): Cc1n[nH]c2ccc(N(C(=O)NCCCn3cncc3C)C3CCCCC3)cc12
InChIKey: HGYQANKAGDNHPU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 394.52, ALogP 4.32, HBA 4, HBD 2, PSA 78.84, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: UYDASVQCOOGEOM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 611.75, ALogP 5.48, HBA 10, HBD 2, PSA 113.85, QED 0.16
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(B4OC(C)(C)C(C)(C)O4)cc(C(C)(C)C)c3)c2C)c1
InChIKey: LGEMQQVBCMNEFB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 520.44
Compound (SMILES): CCOc1c(SSc2cnn(-c3cccc(OC)c3)c(=O)c2OCC)cnn(-c2cccc(OC)c2)c1=O
InChIKey: UFXBGJYMDKTWHF-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA catalytic domain (60 to 206 residues) using Abz-LPETGDap(Dnp)-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured immediately by FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 554.65, ALogP 4.39, HBA 12, HBD 0, PSA 106.7, QED 0.25
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: OHTMAJQJEDHHLG-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.87, ALogP 3.13, HBA 5, HBD 3, PSA 85.94, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])c(Cl)c2)[C@@H](O)[C@H]1O
InChIKey: IZDSWCRRFYQQOQ-KFAHYOAQSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Displacement of FTAD from full-length human DNMT2 expressed in bacteria incubated for 10 mins by MST assay
Measurement: Kd = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 586.97, ALogP -0.92, HBA 14, HBD 5, PSA 263.15, QED 0.14
Compound (SMILES): C=CC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: CBDBDXJEKGFAJQ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal 31 residues truncated FTO (unknown origin) demethylase activity using m6A containing ssRNA as substrate incubated for 1 hr by LC-MS analysis
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 401.37, ALogP 3.79, HBA 6, HBD 3, PSA 105.09, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCC3(CC2)CC(=O)c2cc(OCCO)ccc2O3)c([N+](=O)[O-])c1
InChIKey: LUGSQNZOCSCMMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 8051.3 nM (pChEMBL 5.090000152587891)
Descriptors: MW 477.5, ALogP 1.62, HBA 9, HBD 2, PSA 162.3, QED 0.46
Compound (SMILES): COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)ccc1OCC#N
InChIKey: QQRVXSJXJHMQQB-BOPFTXTBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.45, ALogP 2.05, HBA 7, HBD 1, PSA 135.08, QED 0.7
Compound (SMILES): [2H]C1([2H])CC[C@@]2(COc3nc(N4CC5CCC4CN5)c4cnc(-c5cc(O)cc6ccc(F)c(F)c56)c(F)c4n3)C[C@@]([2H])(F)CN12
InChIKey: FQVJIBUGQKHLPN-YEGHQCJOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12D mutant in human AGS cells assessed as reduction in phosphorylated ERK level incubated for 3 hrs
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 594.61, ALogP 4.86, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)[C@@H](C)n2nnnc2N1C
InChIKey: QUNODOWDVLTAHL-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.38, ALogP 1.78, HBA 7, HBD 2, PSA 104.62, QED 0.74
Compound (SMILES): Nc1cc(-c2nnn[nH]2)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: HZKIZEMGGDWFAS-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 319.33, ALogP -2.26, HBA 8, HBD 4, PSA 200.8, QED 0.45
Compound (SMILES): COc1cc(CCN(C)C)c2c(c1OC)-c1ccccc1CC2
InChIKey: YBEFJOYLICFFIN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] raclopride from D2DR (unknown origin)
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 311.43, ALogP 3.57, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COC(=O)c1ccc(N2CCNCC2)cc1OC1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(C)(C)C)CC3)c2)CC1.Cl.Cl
InChIKey: SBNSFBGWDWWCHL-BQEADATQSA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 646.87, ALogP 5.63, HBA 8, HBD 2, PSA 92.37, QED 0.36
Compound (SMILES): N#Cc1c(N)ncnc1N1CSC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1cccs1
InChIKey: ZGWOQMKRSVYPJK-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 90 mins by [gamma-33P]-ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.97, ALogP 3.6, HBA 10, HBD 1, PSA 113.72, QED 0.49
Compound (SMILES): CCn1nnc(-c2sc(-c3ccc(F)cc3)nc2O)n1
InChIKey: RIHYHWGSOJUFQT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 291.31, ALogP 2.33, HBA 7, HBD 1, PSA 76.72, QED 0.8
Compound (SMILES): O=C1CNC2(CCNCC2)N1
InChIKey: HFPLVVCVTUVAPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 155.2, ALogP -1.21, HBA 3, HBD 3, PSA 53.16, QED 0.41
Compound (SMILES): O=S1(=O)C=C(c2ccc(F)cc2)c2cc3ncnc(Nc4ccc5scnc5c4)c3cc21
InChIKey: UOTJSSCGKPBCIT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 460.52, ALogP 5.3, HBA 7, HBD 1, PSA 84.84, QED 0.39
Compound (SMILES): CNc1ccc(F)cc1C1=NNC(SC)NC1=O
InChIKey: JJPKMVJCIKOIHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.32, ALogP 0.94, HBA 5, HBD 3, PSA 65.52, QED 0.76
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)CCOC
InChIKey: XXMCSDCNXCWIMX-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 588.75, ALogP 4.22, HBA 9, HBD 1, PSA 115.81, QED 0.19
Compound (SMILES): Cc1c(COc2cc(F)c(CNCC(O)CC(=O)O)cc2F)cccc1-c1ccc2c(c1)OCCO2
InChIKey: UUBRFEROHJGRBO-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 499.51, ALogP 4.22, HBA 6, HBD 3, PSA 97.25, QED 0.38
Compound (SMILES): CCCc1cc(=O)oc2cc(OCc3nc(N)nc(Nc4ccc(C)cc4)n3)ccc12
InChIKey: YKLGCDBJRWLBBP-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 417.47, ALogP 4.14, HBA 8, HBD 2, PSA 116.16, QED 0.43
Compound (SMILES): CCc1c(-c2ccc(F)cc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: UKPFKMRLVJZAER-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.55, ALogP 7.04, HBA 4, HBD 1, PSA 64.35, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)Nc1nc(CC(=O)Nc2cccc(Cl)c2)cs1
InChIKey: ADDLAOMKTVJGDP-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 = 73200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 387.91, ALogP 3.52, HBA 5, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): CCON(C)C(=O)c1sc(-c2cccc(F)c2)nc1O
InChIKey: VHVVANQTHINCKK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 296.32, ALogP 2.68, HBA 5, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): COc1ccc2nc(-c3ccc(N4CCCCC4)cc3)sc2c1
InChIKey: QHUVXXNZHZDITM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) aggregates assessed as dissociation constant
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 324.45, ALogP 4.96, HBA 4, HBD 0, PSA 25.36, QED 0.68
Compound (SMILES): CC1CN(c2ccncc2NC(=O)c2ccnn3c(NCC4CC4)cnc23)CCO1
InChIKey: PQUQTSPOFKEROK-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 407.48, ALogP 2.42, HBA 8, HBD 2, PSA 96.68, QED 0.65
Compound (SMILES): CC(=O)Nc1nc(Cl)c2ncn(C3O[C@H](CC(=O)NCc4ccccc4)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIKey: OFHLOMLWLJTKJR-FXAYSOHNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
Measurement: Ki = 14780 nM (pChEMBL 4.829999923706055)
Descriptors: MW 544.95, ALogP 1.91, HBA 11, HBD 2, PSA 163.63, QED 0.32
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O)C(=O)O
InChIKey: QGSSCKQGHNZORO-SVBPBHIXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 838.87, ALogP -2.25, HBA 13, HBD 10, PSA 336.09, QED 0.05
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCc3cn(CCCCCCCCCn4c(-c5ccc(OS(=O)(=O)[O-])cc5)nc5ccccc5c4=O)nn3)c12.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: GCIJXGLMADYSTI-UHFFFAOYSA-I
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 1146.11
Compound (SMILES): CN1Cc2c(ncnc2N2CCC(CCNS(N)(=O)=O)CC2)NC1=O.Cl
InChIKey: YYLTVRWDKDOEPK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 369.45, ALogP -0.15, HBA 6, HBD 3, PSA 133.55, QED 0.66
Compound (SMILES): CCCC[C@H](NC(=O)COCCOCCOCCNC(=O)c1cccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCCC)c2)n(C)c(=O)n3C)c1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: ZYTFCCDWUNJTEM-WCBAHRLQSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation a in human MOLM16 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1113.33
Compound (SMILES): Cc1nc2c(c(-c3cc(C(N)=O)c(O)c4c3OCCO4)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C
InChIKey: CJMWXCIZQLNCEA-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 655.09, ALogP 2.25, HBA 12, HBD 3, PSA 170.07, QED 0.26
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(N4CCC4)ncc3c2)CC1
InChIKey: YBOJDFGHCNHNOW-QAQDUYKDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 368.48, ALogP 2.9, HBA 5, HBD 2, PSA 78.35, QED 0.87
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIKey: BMPKZEWBYFPQSA-IBGZPJMESA-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 334.42, ALogP 2.31, HBA 3, HBD 3, PSA 83.8, QED 0.62
Compound (SMILES): CC(C)(O)C#Cc1cc2c(cn1)c(C1CCOCC1)cn2-c1ccnc(N)n1
InChIKey: LBUHKZDYNWJSLH-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 377.45, ALogP 2.41, HBA 7, HBD 2, PSA 99.08, QED 0.67
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(Br)C[C@@H]12
InChIKey: JNYOFFPTBOAESB-DTCRIMCDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 13212.96 nM (pChEMBL 4.880000114440918)
Descriptors: MW 363.3, ALogP 4.24, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cc2cc(Nc3ccnc4ccccc34)ccc2[nH]1
InChIKey: ABFQRGJZHUTVJW-JFLMPSFJSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to Nur77 (unknown origin)
Measurement: Kd = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 406.45, ALogP 4.62, HBA 5, HBD 3, PSA 95.06, QED 0.29
Compound (SMILES): Cc1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1.[Br-]
InChIKey: ZORVVMHSKGVTRB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 using L-tryptophan as substrate by methylene blue dye based analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 285.37, ALogP 4.63, HBA 1, HBD 1, PSA 16.13, QED 0.42
Compound (SMILES): Nc1c([N+](=O)[O-])cnc(NC2CCCCC2)c1[N+](=O)[O-]
InChIKey: YGFOLYFTLSRURR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) incubated for 10 min using histone H1 as substrate in presence of gamma32P-ATP by radioactive assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 281.27, ALogP 2.22, HBA 7, HBD 2, PSA 137.22, QED 0.64
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(=O)NCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2
InChIKey: RVKVPQCMWJGJSG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of degradation of AR LBD in human LNCaP cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 708.84, ALogP 5.22, HBA 8, HBD 1, PSA 113.36, QED 0.16
Compound (SMILES): CSC1=NNC2NN=C(C)C2=N1
InChIKey: IIMUZSBYIGPMFP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 183.24, ALogP -0.03, HBA 6, HBD 2, PSA 61.14, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPZACGYRFDPRQ-GXQKTRIHSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 4333.42
Compound (SMILES): NC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc1
InChIKey: MBROGENDXDIJHZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.47, ALogP 2.77, HBA 5, HBD 2, PSA 122.71, QED 0.65
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NC(Cc1ccc(F)cc1)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: XNTQKGNRFXNKEJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 16510 nM (pChEMBL 4.78000020980835)
Descriptors: MW 507.49, ALogP 6.4, HBA 4, HBD 1, PSA 68.02, QED 0.29
Compound (SMILES): CCc1cccc2[nH]c3c(c12)CCNC3Cc1ccc(OC)c(OC)c1
InChIKey: WDTSATDFWHUGLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]-ketanserin from rat 5-HT2B expressed in mouse NIH/3T3 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 350.46, ALogP 4.18, HBA 3, HBD 2, PSA 46.28, QED 0.73
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3c(C#N)cnn3C)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: WAWDCCVZPCGIJC-OALUTQOASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 542.58, ALogP 2.71, HBA 10, HBD 3, PSA 155.21, QED 0.32
Compound (SMILES): CCCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: TYNLGMGANHYOFS-CIHYYMKPSA-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 = 179.89 nM (pChEMBL 6.75)
Descriptors: MW 340.51, ALogP 5.28, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccsc2-c2nc(-c3ccccc3)no2)cc1
InChIKey: BKPTXQBGBXVYFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) using 4-nitrophenylacetate as substrate by UV/visible spectrophotometer analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 398.47, ALogP 3.85, HBA 7, HBD 2, PSA 111.11, QED 0.49
Compound (SMILES): CCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C2(C)CC2c2ccc(C(=O)O)cc2)c(Cl)c1
InChIKey: WXABUFWCFZDQCY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells by lanthascreen TR-FRET assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 556.87, ALogP 8.59, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): CN(C)C[C@@H]1CN(C(=O)Cc2cc(F)c(F)cc2F)CC[C@@]1(O)c1cccc(O)c1
InChIKey: JMDFENKDWRFUQU-OPAMFIHVSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 422.45, ALogP 2.65, HBA 4, HBD 2, PSA 64.01, QED 0.73
Compound (SMILES): CCNC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
InChIKey: WXFDDWMINUVYFL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 335.45, ALogP 0.33, HBA 5, HBD 2, PSA 77.57, QED 0.64
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2C(F)(F)F)c1-c1ccccc1
InChIKey: VLLLTAWPICMGHS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 416.39, ALogP 5.62, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccc(F)cc1F)C(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cccc3ccccc23)CC1
InChIKey: ZIIZBPGCLBSIOF-JHOBJCJYSA-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 647.72, ALogP 3.11, HBA 5, HBD 3, PSA 127.92, QED 0.19
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cccc(-n4cccc4)c3)c2C)c1
InChIKey: QMKDEGSHTKKGIE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.44, ALogP 3.64, HBA 7, HBD 1, PSA 83.2, QED 0.53
Compound (SMILES): O=C(O)CSC1=C(SCC(=O)O)C(=O)C(SCC(=O)O)=C(SCC(=O)O)C1=O
InChIKey: UHYAMQHNYHIPBZ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human full-length PHGDH incubated for 10 mins by SPR analysis
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.51, ALogP 0.83, HBA 10, HBD 4, PSA 183.34, QED 0.3
Compound (SMILES): O=S1(=O)C=C(C2CC2)c2cc3ncnc(Nc4ccc5scnc5c4)c3cc21
InChIKey: HBLXUBPTILOLLP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 406.49, ALogP 4.52, HBA 7, HBD 1, PSA 84.84, QED 0.54
Compound (SMILES): CCCC(COC)c1c(CC)nn2c(-c3ccc(Cl)cc3Cl)nc(C)nc12
InChIKey: UJHHRLNDURYZEA-UHFFFAOYSA-N
Target: Corticoliberin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01143
Assay: Binding affinity to rat CRF receptor assessed as inhibition constant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 407.35, ALogP 5.5, HBA 5, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): CS(=O)(=O)n1ncc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: LJESCJICUXVRNS-ISTRZQFTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 398.44, ALogP 1.14, HBA 7, HBD 1, PSA 90.45, QED 0.83
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(C6CC6)c5c4)[nH]n3)cc2)CC1
InChIKey: YAFSIZUOKLKBIE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 455.57, ALogP 4.52, HBA 6, HBD 3, PSA 90.87, QED 0.4
Compound (SMILES): COc1cc(C(=NC#N)c2csc(-c3ccccc3)n2)cc(OC)c1OC
InChIKey: DYMMGCVPVWRVOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.44, ALogP 4.15, HBA 7, HBD 0, PSA 76.73, QED 0.47
Compound (SMILES): Cc1cc(-c2ccccc2)n(-c2nc3c(cnn3-c3ccccc3)c(=O)n2-c2ccccc2)n1
InChIKey: SPXVBDZYHUONHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) at 20 uM
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.5, ALogP 4.73, HBA 7, HBD 0, PSA 70.53, QED 0.39
Compound (SMILES): CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC
InChIKey: QXHVLVSULWMTCV-DICZBTHZSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase assessed as inhibition constant
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 746.57, ALogP 1.72, HBA 14, HBD 8, PSA 302.57, QED 0.04
Compound (SMILES): Cc1c(-c2cccc(CC(N)=O)c2)cccc1-c1nc2c(s1)CNCC2
InChIKey: FLLVBMNADRRCSL-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 363.49, ALogP 3.46, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cc1c(/N=C/c2ccc(OCCCN(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: CDGLDERDAXTHBD-JJIBRWJFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 392.5, ALogP 3.57, HBA 6, HBD 0, PSA 51.76, QED 0.44
Compound (SMILES): C=CCn1c(-c2ccc(C)cc2)cs/c1=N\NC(=O)c1cc(NCCCC)c(Oc2ccccc2)c(S(N)(=O)=O)c1
InChIKey: SOBSJMUIZIGVGH-BVNFUTIRSA-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 591.76, ALogP 5.61, HBA 8, HBD 3, PSA 127.81, QED 0.11
Compound (SMILES): CCOC(=O)C(C)Oc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1
InChIKey: DCBXGJOMOBDKGI-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 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 618.78, ALogP 4.45, HBA 10, HBD 1, PSA 125.04, QED 0.17
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ccccc1OCc1ccccc1
InChIKey: VFJQWPHQKYOFBV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.82, ALogP 5.56, HBA 2, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): O=c1[nH]cc(-c2cccc(CO)c2)cc1-c1nc2cc(N3CCNCC3)ccc2[nH]1
InChIKey: WCUYLEVIRQOTLK-UHFFFAOYSA-N
Target: Transforming growth factor beta-2 proprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P61812
Assay: Inhibition of TGF-beta (unknown origin)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 401.47, ALogP 2.49, HBA 5, HBD 4, PSA 97.04, QED 0.42
Compound (SMILES): Oc1cc(C(F)(F)F)nc(Nc2ccccc2-c2nnn[nH]2)n1
InChIKey: CJAGWEUXLWSNEX-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 323.24, ALogP 2.12, HBA 7, HBD 3, PSA 112.5, QED 0.68
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4Cl)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: ZMFVOCFHPXRJDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 505.02, ALogP 6.55, HBA 7, HBD 1, PSA 68.74, QED 0.29
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(C)c(S(C)(=O)=O)c3)c3ccccc23)cc1
InChIKey: CNNXUIUUDGEHSH-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in mouse erythrocyte incubated for 10 mins by stopped-flow light scattering assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.51, ALogP 4.76, HBA 6, HBD 1, PSA 81.18, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)ncc(=O)n4-c3ccc(N(C)C)cc3)nc2)CC1
InChIKey: FVADPAUWGRTMAG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 456.55, ALogP 2.74, HBA 9, HBD 1, PSA 82.42, QED 0.49
Compound (SMILES): CN1C/C(=C\c2ccc(Cl)s2)C2=NN(c3ccccc3)C(c3ccc(Cl)s3)C2C1
InChIKey: NLAKQXKFGZXZNK-SDNWHVSQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate incubated for 1 min by absorbance based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.45, ALogP 6.68, HBA 5, HBD 0, PSA 18.84, QED 0.43
Compound (SMILES): CC(C)c1cc(C(=O)NS(C)(=O)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2
InChIKey: UPBAPIBISLGRMT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from human Nav1.7 alpha subunit expressed in HEK293 cells co-expressing beta1 subunit by liquid scintillation counting analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 423.55, ALogP 4.23, HBA 4, HBD 1, PSA 72.47, QED 0.74
Compound (SMILES): CCOC(=O)CCc1ccc(N/C=N/O)cc1
InChIKey: OCVSICZGSGRAAQ-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 in human HEK293T cells using Luciferin-BE as substrate incubated for 30 mins in presence of NADPH by luminescence based assay
Measurement: IC50 = 519.1 nM (pChEMBL 6.289999961853027)
Descriptors: MW 236.27, ALogP 2.01, HBA 4, HBD 2, PSA 70.92, QED 0.26
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(Cl)c(Cl)c3)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: QPMWEQPKMVSJNW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.37, ALogP 6.25, HBA 5, HBD 2, PSA 71.42, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccc(-c4ccccc4)c3)n2)cc1
InChIKey: JGIFQENMCGNZTI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 11.08 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.41, ALogP 3.78, HBA 5, HBD 2, PSA 80.04, QED 0.41
Compound (SMILES): O=C1CCC(N2Cc3c(SCCCCCCN4CCN(C5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6ccn[nH]6)CC5)CC4)cccc3C2=O)C(=O)N1
InChIKey: QRGISIMVAZWDHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant ABL (unknown origin)
Measurement: Kd = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 890.46, ALogP 6.59, HBA 11, HBD 3, PSA 156.1, QED 0.05