lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCSSC[C@@H](C(N)=O)NC(=O)C1
InChIKey: NNAJTIMFPJXRPF-ZRBWWFCKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1030.29
Compound (SMILES): CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCN[C@@H](C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)O)[C@@H](O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)O
InChIKey: XPXUWQUPWCZIKW-SGRJWZIVSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of recombinant Escherichia coli MraY by fluorescence based analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 784.83, ALogP -4.74, HBA 14, HBD 14, PSA 358.65, QED 0.06
Compound (SMILES): O=C(CCCCCCN1CC(=O)N2[C@H](c3ccc(Br)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O)NO
InChIKey: KNOXAVJMUDFKCL-ATIYNZHBSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A using fluorescence-labelled substrate
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 553.46, ALogP 4.07, HBA 4, HBD 3, PSA 105.74, QED 0.22
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C2COC3OCC1C3C2)S(=O)(=O)c1ccc(B(O)O)cc1
InChIKey: QIKRDCAMSNJRAO-FCHJHLRLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.0155 nM (pChEMBL 10.8100004196167)
Descriptors: MW 602.52
Compound (SMILES): CCOC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(SC)cc(-c2cnc(N)c(OC(F)F)n2)n1
InChIKey: WQQYNNJZQBRUAR-UWVGGRQHSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.48, ALogP 2.26, HBA 10, HBD 1, PSA 119.59, QED 0.52
Compound (SMILES): Brc1cc(Nc2ccc3nonc3c2)c2cn[nH]c2c1
InChIKey: RAGYNEUHZWFYTF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 330.15, ALogP 3.61, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=C(c1cc(OS(=O)(=O)O)c2cc4c(cc2c1O)C(=O)c1occ2c1[C@@]4(C)CCC2)C3=O
InChIKey: OOMJECRUYZEYLP-ZAQUEYBZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 30 mins by Fluorometric plate reader analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 716.72, ALogP 6.75, HBA 10, HBD 2, PSA 178.39, QED 0.19
Compound (SMILES): C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@@H](C(C)C)N2C
InChIKey: KISDGNGREAJPQR-FESMNKHTSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]-PDBu binding to PKCdelta C1B domain (unknown origin) by competitive binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.63, ALogP 4.85, HBA 3, HBD 3, PSA 68.36, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(O)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: GMGNEQNIJZNIMI-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.51, ALogP 2.5, HBA 9, HBD 2, PSA 99.41, QED 0.66
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NC(Cc1ccccc1)c1ccccc1)OC(=O)CCCCCCCCCCC
InChIKey: QKKJGFSIIOVNCA-CZNGMFANSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 739.12, ALogP 10.44, HBA 7, HBD 2, PSA 107.72, QED 0.06
Compound (SMILES): NC(=O)N1N=C(c2ccccc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: NFYQKXQNDHXFMV-UHFFFAOYSA-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 2 mins by enzyme immunoassay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.47, ALogP 4.91, HBA 4, HBD 1, PSA 76.51, QED 0.5
Compound (SMILES): CN(CCCN)c1ccc(Nc2cc3ncn(-c4c(Cl)cccc4Cl)c(=O)c3cn2)cc1
InChIKey: NBSHPHCRIREHBH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 469.38, ALogP 4.62, HBA 7, HBD 2, PSA 89.07, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN(c4ccccc4)[C@H](c4ccccc4)[C@H]3C[C@@H]12
InChIKey: HRZCYVVOXDCUDV-NACBLTFBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 466.67, ALogP 7.44, HBA 3, HBD 0, PSA 32.67, QED 0.46
Compound (SMILES): C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cccnc1
InChIKey: SDIRCAZHIVHVPY-AREMUKBSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 86320 nM (pChEMBL 4.059999942779541)
Descriptors: MW 459.57, ALogP 5.14, HBA 3, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(c2ccc(O)cc2)CC1
InChIKey: ZJNGWTRUXCSBQO-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 296.37, ALogP 3.25, HBA 3, HBD 2, PSA 52.57, QED 0.91
Compound (SMILES): COc1cc(F)cc2c(N3CCN4c5ccccc5NC(=O)C4C3)c(C#N)nnc12
InChIKey: RGUPIMAJDYTHPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.41, ALogP 2.3, HBA 7, HBD 1, PSA 94.38, QED 0.7
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)CCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: XIYLKDBXWAJZIS-AHHHCUNGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to GST-tagged human SOS1 (564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as binary complex formation by measuring dissociation constant incubated for 15 mins by fluorescence polarization-based displacement assay
Measurement: Kd = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1030.23
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)Nc4ccccc4)cc3)c2cc1C(N)=O
InChIKey: PRXGCYUJGIPPJJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 508.54, ALogP 4.86, HBA 8, HBD 3, PSA 133.39, QED 0.27
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2c(s1)CN(C[C@H](C)O)CC2
InChIKey: HABSDVBVXAIOBF-HNNXBMFYSA-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 364.51, ALogP 4.52, HBA 4, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1
InChIKey: ZYDUBOOUNWAWNT-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 incubated for 30 secs by ELISA
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 367.35, ALogP 3.36, HBA 5, HBD 0, PSA 64.85, QED 0.71
Compound (SMILES): Cc1cnc(Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2scnc2c1
InChIKey: MFEVORGVIUXWPD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.66, ALogP 5.25, HBA 9, HBD 1, PSA 96.37, QED 0.38
Compound (SMILES): Cc1c(C(=O)NC(CCCN)C(=O)Nc2ccccc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: ZCGMMEQLLBIDDX-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 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 410.52, ALogP 2.95, HBA 4, HBD 4, PSA 117.08, QED 0.56
Compound (SMILES): Nc1cc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)ncn1
InChIKey: IOYGAWXBNPFOKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant GST-fused VEGFR3 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.38, ALogP 5.28, HBA 5, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(NC(=O)CNC(C)C)cc1
InChIKey: IQQBJARIYQXMNP-SQQOACJHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Abz-NF-6 as substrate assessed as inhibition constant measured every 2 mins for 20 mins by fluorescence based ELISA analysis
Measurement: Ki = 0.388 nM (pChEMBL 9.40999984741211)
Descriptors: MW 646.81, ALogP 2.73, HBA 9, HBD 4, PSA 155.53, QED 0.23
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OCCCN5CCCC5)CC[C@@]43C)[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: FBJPHKBMEPBIQC-FLMSMKGQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from recombinant human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 30 mins by liquid scintillation analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 454.74, ALogP 6.28, HBA 3, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(C5CC5)c(OC)c4)nn32)CC1
InChIKey: NVDXHXCRQAOJQR-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 479.58, ALogP 3.32, HBA 7, HBD 2, PSA 111.71, QED 0.59
Compound (SMILES): O=c1c(/C=N/Nc2ccc(C(F)(F)F)cc2)coc2cc3oc(-c4cccc(F)c4)cc3cc12
InChIKey: SKVONSLWYHHDMW-PNQUVVCRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 466.39, ALogP 6.81, HBA 5, HBD 1, PSA 67.74, QED 0.18
Compound (SMILES): CCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: VPKRKNQWMOOMMJ-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 480.61, ALogP 5.71, HBA 7, HBD 1, PSA 87.5, QED 0.37
Compound (SMILES): COc1ccccc1CCCCc1c(O)c2ccc(O)cc2oc1=O
InChIKey: DPYHGUIDBOZDPO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 340.38, ALogP 3.78, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCC2CCN(C)CC2)cc1
InChIKey: KJBVRNQINPTFRU-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.66, ALogP 4.38, HBA 7, HBD 2, PSA 93.37, QED 0.35
Compound (SMILES): CC1(N)CCN(c2nc3nc(Sc4cccnc4C(F)(F)F)cnc3s2)CC1
InChIKey: JCFGDBZBTMLACO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.49, ALogP 3.97, HBA 8, HBD 1, PSA 80.82, QED 0.68
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4cc(F)c(F)c(F)c4)cc23)c1)N1CCOCC1
InChIKey: FJPPKOROGOZZCS-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 467.45, ALogP 4.18, HBA 5, HBD 2, PSA 83.14, QED 0.43
Compound (SMILES): C[C@@H]1CCN(C(=O)C(C)(C)C#N)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: GYUXLQMAEBVNBP-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 366.43, ALogP 2.17, HBA 5, HBD 2, PSA 110.57, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: XHKDRHQMSGQEMN-XNPDXUETSA-O
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1144.36
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncncc12
InChIKey: HEVVNKYNJCSHFA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 330.35, ALogP 3.49, HBA 5, HBD 2, PSA 88, QED 0.56
Compound (SMILES): O=C(c1ccccc1)N1CCC(O)(Cn2cnn3c(-c4ccccc4)ncc3c2=O)CC1
InChIKey: JIZKQQCOGWPSBC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 2.23, HBA 7, HBD 1, PSA 92.73, QED 0.54
Compound (SMILES): Cc1csc([C@]2(CN)[C@@H]3CN(c4cnc5c(-c6cccc(Cl)c6Cl)n[nH]c5n4)CC[C@@H]32)n1
InChIKey: BDJJZYXDJQVPIV-VVYDWRJNSA-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 486.43, ALogP 4.44, HBA 7, HBD 2, PSA 96.61, QED 0.44
Compound (SMILES): CC1CN(c2ccncc2NC(=O)c2ccnn3cc(-c4ccc(C(F)(F)F)cc4)nc23)CCO1
InChIKey: WWEHEGICBBJKLI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau 4R1N phosphorylation (unknown origin) at S396 residue transfected in human U2OS cells coexpressing GFP-tagged beta catenin incubated overnight by high content imaging assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 482.47, ALogP 4.29, HBA 7, HBD 1, PSA 84.65, QED 0.47
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccccc5)nn34)cc2s1
InChIKey: WTVCPJCTIVZLQJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human MET H1094Y mutant incubated for 1 hrs by ELISA assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 532.66, ALogP 4.01, HBA 10, HBD 2, PSA 109.57, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)ncc(=O)n4-c3ccc(N)cc3)cc2)CC1
InChIKey: NIVIBRIAMFEXMO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 2844 nM (pChEMBL 5.550000190734863)
Descriptors: MW 427.51, ALogP 2.86, HBA 8, HBD 2, PSA 92.31, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NS(C)(=O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: NPHRYTDSZLSLKK-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 demyristoylation activity using ETDKac as substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 677, ALogP 2.43, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@]1(Cc2ccc(O)cc2)CC(=O)N2[C@H](C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CS[C@@H]21
InChIKey: OCPUVTLIVXGFKZ-LFABDEDDSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [I125I]AngII form AT2 receptor in rat liver membrane incubated for 1.5 hrs by gamma counting method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1074.23
Compound (SMILES): CCCCNNC(=O)c1ccc(Cl)cc1
InChIKey: SOFXANVWFFBJSR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 226.71, ALogP 2.37, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): O[C@H](CN1CCOCC1)Cn1ccc(-c2ccc(OC(F)F)c(OC3CCCC3)c2)n1
InChIKey: FRVKKFLTBQINJK-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human C-terminal 6His-tagged PDE4D3 using cAMP as substrate
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 437.49, ALogP 3.17, HBA 7, HBD 1, PSA 68.98, QED 0.65
Compound (SMILES): CC(C)(CO)c1ccc(C(=O)Nc2cn3cc(-c4cn[nH]c4)ccc3n2)cn1
InChIKey: GWFMLYGNGYNZGY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 376.42, ALogP 2.64, HBA 6, HBD 3, PSA 108.2, QED 0.5
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(F)c4)cc23)CC1
InChIKey: WTSLYGWSJGGKHF-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 433.48, ALogP 5.91, HBA 3, HBD 1, PSA 42.15, QED 0.44
Compound (SMILES): Cc1ccccc1[C@H]1OC[C@@H]([C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3C2(C)C)CO1
InChIKey: ZAJTVAJRWQLUHU-JPOMKMIZSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 662.74, ALogP 6.32, HBA 10, HBD 1, PSA 141.11, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(C(=O)c3c[nH]c4ccc(Cl)cc34)CC2)cc1
InChIKey: XORKGWDBCOPMGV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic peptide RHKKAc-AMC as substrate by fluorescence-based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.88, ALogP 2.9, HBA 4, HBD 3, PSA 88.67, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(F)c(C(=O)Nc2ccccc2)c1
InChIKey: BWDXKXJTDKUEGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.38, ALogP 4.01, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1
InChIKey: NLQLHNHRQGQHQD-IRXDYDNUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant by Cheng-Prusoff equation analysis
Measurement: Kd = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.42, ALogP -0.5, HBA 5, HBD 4, PSA 133.05, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1Cl
InChIKey: HPCQOMJDWMEKJA-SSDOTTSWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 279.73, ALogP 2.16, HBA 3, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccc5c(c3)OCO5)C4=O)nn2)cc1
InChIKey: QNJQVLYQHWMMHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 38.25 nM (pChEMBL 7.420000076293945)
Descriptors: MW 561.53, ALogP 1.8, HBA 11, HBD 1, PSA 173.01, QED 0.26
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: LLHOCWOJQNGDRO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 372.42, ALogP 3.3, HBA 4, HBD 1, PSA 68.17, QED 0.76
Compound (SMILES): CN(CC[N+](C)(C)C)C(=O)CCc1cc(Cl)c(Oc2ccsc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.O=C([O-])C(F)(F)F
InChIKey: NIFLYOUKDGRENC-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Inhibition of mouse TGR5
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 616.64, ALogP 6.57, HBA 5, HBD 0, PSA 53.09, QED 0.24
Compound (SMILES): C#Cc1cc(Oc2cccnc2)cc(N2Cc3ccccc3S2(=O)=O)c1
InChIKey: XIOGALHZYZVCEI-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells by beta-arrestin assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 362.41, ALogP 3.56, HBA 4, HBD 0, PSA 59.5, QED 0.67
Compound (SMILES): CCCCCCCCNC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)NCCCCCCCC
InChIKey: SUBOSRVKDYVZKJ-FQLXRVMXSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 744.93, ALogP 3.93, HBA 11, HBD 6, PSA 217, QED 0.04
Compound (SMILES): Cc1nc2ccc(NC3CCN(c4ccc(-c5n[nH]c(=O)c6ccccc56)cc4)C3=O)cc2s1
InChIKey: XSYRIOMWWLBTDE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 467.55, ALogP 4.73, HBA 6, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2n(c1=O)C[C@@H]1C[C@H]2CN(C(=O)c2ccc3ccccc3c2)C1
InChIKey: ADABNAXLEVJLHU-XXBNENTESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of human 20S constitutive proteosome beta5c subunit using Suc-LLVY-AMC as substrate measured after 10 mins by fluorescence based analysis
Measurement: Ki = 9689 nM (pChEMBL 5.010000228881836)
Descriptors: MW 478.55, ALogP 4.91, HBA 4, HBD 2, PSA 83.44, QED 0.44
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6cccnc6C(F)(F)F)n[nH]c5n4)C[C@@H]32)n1
InChIKey: QWHMOANGTDFWNY-YPENRWOSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 5057 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.53, ALogP 3.55, HBA 8, HBD 2, PSA 109.5, QED 0.45
Compound (SMILES): Cc1nc2c(OC3(C)CC3)nc(Nc3cnn(C4CC5(C4)CN(C)C5)c3)nc2cc1F
InChIKey: XOPLCKFCNBYNLX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.5, ALogP 3.61, HBA 8, HBD 1, PSA 80.99, QED 0.67
Compound (SMILES): Cc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIKey: UJWVFOZDAGJLCH-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 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 452.53, ALogP 5.52, HBA 5, HBD 2, PSA 86.17, QED 0.43
Compound (SMILES): OC[C@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HOGXFHNYQVRCAK-FZCXUOGJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.89, ALogP 1.36, HBA 8, HBD 4, PSA 116.32, QED 0.54
Compound (SMILES): O=C(c1sc(-c2ccccc2O)nc1O)N1CCCO1
InChIKey: BKUQCBLRBYEPFS-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 icilin induced Ca2+ efflux preincubated for 5 mins followed by icilin addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 292.32, ALogP 2, HBA 6, HBD 2, PSA 82.89, QED 0.88
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccncc4)c3c2)[C@@H](C)n2nnnc2N1C
InChIKey: AGBHROMNNPQXGK-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant 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 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 401.43, ALogP 2.53, HBA 8, HBD 2, PSA 117.51, QED 0.54
Compound (SMILES): CCOc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: ZFHYCZOXNRBREO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 326.36, ALogP 2.48, HBA 5, HBD 2, PSA 93.21, QED 0.85
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](CCCNC(=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: ZUAMSWDJYWZHMY-CZRSVNQGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ receptor expressed in rat Chem-5 cells assessed as increase in Ca2+ mobilization by FLIPR Calcium 6-QF fluorescent dye based assay
Measurement: EC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 2241.53
Compound (SMILES): CN1C[C@@H]2CC[C@H](C1=O)N2c1ncc2[nH]nc(-c3cnn(C4CCC4)c3)c2n1
InChIKey: OXJWXQVCCWDQJS-DZGCQCFKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.44, ALogP 1.75, HBA 7, HBD 1, PSA 95.83, QED 0.75
Compound (SMILES): Cc1nc(O)c(C)c(Cl)n1
InChIKey: ZBGUZQNUVSLDLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 158.59, ALogP 1.45, HBA 3, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cn3c(c2-c2ccc(F)cc2)CCC3)cc1
InChIKey: MOXNAMUAHAVQHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.43, ALogP 4.31, HBA 3, HBD 0, PSA 39.07, QED 0.7
Compound (SMILES): COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CC3(COC3)C2)c1
InChIKey: UHYHSJAIYOYRFT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in CHO cells assessed as increase in cAMP production
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 565.55, ALogP 4.21, HBA 6, HBD 0, PSA 89.04, QED 0.42
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)Nc3ccc4ccn(CCCCN5CCC6(CC5)OCc5ccccc56)c4c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
InChIKey: XRKOGBPJCJGXIG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 867.22, ALogP 12.5, HBA 5, HBD 1, PSA 52.75, QED 0.06
Compound (SMILES): O=C(c1cccnc1Oc1cc(Cl)ccc1Cl)N1CCN(C2COC2)c2ccccc21
InChIKey: KPXRVFTXTHPVCY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.33, ALogP 5.05, HBA 5, HBD 0, PSA 54.9, QED 0.55
Compound (SMILES): CNCc1ccc(-c2cc3cc(F)cc(C(N)=O)c3o2)cc1.Cl
InChIKey: GPFWTAVHQKERKY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 298.32, ALogP 3.06, HBA 3, HBD 2, PSA 68.26, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2OC(C(C)C)C(C)C)cc1
InChIKey: CAKPSXBSEIXTPN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 484.6, ALogP 6.55, HBA 5, HBD 3, PSA 104.82, QED 0.26
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cc(N4CCCC4=O)ccc3C)n2)cc1Cl
InChIKey: PSBKBLQIEVEYEG-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 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 = 18220 nM (pChEMBL 4.739999771118164)
Descriptors: MW 438.92, ALogP 4.17, HBA 7, HBD 2, PSA 106.26, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCO)cc4)nn23)cc1
InChIKey: VCRXHIDEBJOEFB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 389.44, ALogP 2.72, HBA 7, HBD 2, PSA 103.31, QED 0.55
Compound (SMILES): CC(O)(CCCc1cccnc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: YLZMNSJWTULQRF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 402.49, ALogP 4.17, HBA 4, HBD 2, PSA 73.66, QED 0.65
Compound (SMILES): O=C1Oc2ccccc2C(=O)/C1=C/NCc1ccccc1
InChIKey: OUQJURKOHGCYMX-KAMYIIQDSA-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 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 279.3, ALogP 2.46, HBA 4, HBD 1, PSA 55.4, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O)[C@@H](C)CC)C(N)=O
InChIKey: MZJQCHFSBJBWLY-UVUDRLKISA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Inhibition of Pseudomonas aeruginosa LecB
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 3533.43
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cn1
InChIKey: ZUCAWWSJZRVUAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 348.36, ALogP 1.41, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): C[C@H](Oc1nc2c(F)c(-c3csc4ccccc34)c(CCC#N)cc2c2c1cc(CN1CCCC1=O)n2[C@H]1[C@H]2CN[C@@H]1C2)[C@@H]1CCCN1C
InChIKey: WCJPPIIWSDLTIY-ICQRPVAISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12V mutant (unknown origin) preincubated for 4 hrs followed by SOS1 addition and measured after 3 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 676.86, ALogP 7.18, HBA 8, HBD 1, PSA 86.42, QED 0.18
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CC4CCC4)CC3)o2)c2ccccc21
InChIKey: LVIZUKFRUKBLEZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 mins in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 379.51, ALogP 4.65, HBA 6, HBD 0, PSA 59.98, QED 0.65
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(F)cc(Br)c2OC1C(F)(F)F
InChIKey: JHOKNFZNJYTWOQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERK9
Assay: Antagonist activity at mouse P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 342.04, ALogP 3.53, HBA 3, HBD 0, PSA 52.37, QED 0.45
Compound (SMILES): CCC[C@@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: LCZDEXFSZLWZDC-QGZVFWFLSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.61, ALogP 5.71, HBA 7, HBD 1, PSA 87.5, QED 0.42
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccccc3)n2)cc(N2CCCC2=O)c1
InChIKey: VDEBVCJTQUJQJZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 418.5, ALogP 3.12, HBA 7, HBD 2, PSA 106.26, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)cc1.Cl.Cl
InChIKey: RVQICFTWLVQMGD-ATQCJDTDSA-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 assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 600.78, ALogP 5.62, HBA 6, HBD 2, PSA 66.07, QED 0.37
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccccc1)=N[C@H]2CC(N)=O
InChIKey: XPBRGZLSBRYNAP-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 331.38, ALogP 3.42, HBA 4, HBD 1, PSA 81.48, QED 0.8
Compound (SMILES): N#Cc1ccc(N2C(=O)c3ccc(C(=O)OCc4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)cc3C2=O)cc1
InChIKey: WNAIWAZVDQQDMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 16.87 nM (pChEMBL 7.769999980926514)
Descriptors: MW 528.51, ALogP 1.94, HBA 10, HBD 1, PSA 178.34, QED 0.29
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(C)cc12
InChIKey: HXOQBWYSGHJGAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 389.54, ALogP 5, HBA 2, HBD 2, PSA 48.13, QED 0.62
Compound (SMILES): O=C(Nc1ccc(/C=C/c2ccc(NC(=O)Oc3ccccc3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)Oc1ccccc1.[Na+].[Na+]
InChIKey: VDEWJBLWKZNDQM-YHPRVSEPSA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 610.62, ALogP 5.57, HBA 8, HBD 4, PSA 185.4, QED 0.15
Compound (SMILES): COc1cc(CCOCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)ccc1O
InChIKey: YSSJHLHLKSOZKJ-XRULBBBTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using p-nitrophenyl glycopyranoside as substrate by DTNB-reagent based Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 413.51, ALogP 0.28, HBA 8, HBD 5, PSA 122.85, QED 0.31
Compound (SMILES): CCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O
InChIKey: HRDNOJGUHXSWRB-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of FABP5 (unknown origin) assessed as inhibition constant
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 311.77, ALogP 4.82, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCc1c(C(=O)NCCc2ccccc2)[nH]c2ccc(C)cc12
InChIKey: HAFBFLQYRSRGDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 306.41, ALogP 4.01, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccc(OC)c(C(C)(C)C)c3)c2C)c1
InChIKey: IXKSXJLCKRAMHF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 424.5, ALogP 4.15, HBA 7, HBD 1, PSA 87.5, QED 0.64
Compound (SMILES): O=C1C(Nc2cccc(OC(F)(F)F)c2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: BFMOUERLZRRSFP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 480.45, ALogP 4.71, HBA 5, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2O[C@@H](C)CCC[C@H]3c2ccccc2)cc1
InChIKey: ODOVFZUVHHIXGV-NVQXNPDNSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 544.66, ALogP 7.57, HBA 5, HBD 3, PSA 104.82, QED 0.21
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(N4CCC(N(C)C)CC4)cn3)ncc2F)s1
InChIKey: NAGFLZVMWVHHLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) assessed as inhibition constant using 32P-ATP as substrate preincubated for 20 mins followed by substrate addition and measured after 2 hrs by radioactive analysis
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 442.57, ALogP 3.76, HBA 9, HBD 2, PSA 82.1, QED 0.6
Compound (SMILES): Cc1cc(-c2cn(CC(=O)Nc3ccncc3Cl)c3ncn(C)c(=O)c23)cc(C#N)c1O
InChIKey: RLPILOIIKFLBFA-UHFFFAOYSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.87, ALogP 2.97, HBA 8, HBD 2, PSA 125.83, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1C[C@@H](C)N[C@@H](C)C1
InChIKey: OPQJEPUQNPLOCR-CALCHBBNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 456.55, ALogP 3, HBA 9, HBD 3, PSA 113.99, QED 0.4
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1)c1ccccc1
InChIKey: IQTQYWDGDRKZSH-XMMPIXPASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 449.51, ALogP 4.96, HBA 5, HBD 3, PSA 105.92, QED 0.33
Compound (SMILES): Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)CC(C)C)c3)cc12
InChIKey: CEDLXWRFEZCVEU-INIZCTEOSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 324.43, ALogP 3.69, HBA 4, HBD 2, PSA 76.82, QED 0.72
Compound (SMILES): Cc1cc(-c2c3c(nc(C4(CO)CCCC4)c2-c2nnn[nH]2)CCCCC3)ccn1
InChIKey: JDONBBWFRSZVOY-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of human FABP5
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.52, ALogP 3.71, HBA 6, HBD 2, PSA 100.47, QED 0.64