lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cn2nc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccc2n1
InChIKey: ILYGPEBVLJGUSE-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.42, HBA 5, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br.Cl
InChIKey: CBRHYTYNUKLOBK-DDWIOCJRSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of GST-tagged recombinant human CDK1/GST-tagged human cyclin B expressed in Sf-9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.27, ALogP 1.42, HBA 7, HBD 4, PSA 130.23, QED 0.57
Compound (SMILES): CC1Oc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ccc2N(C)C1=O
InChIKey: JSRHINWXQLPSBQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 363.42, ALogP 3.33, HBA 6, HBD 1, PSA 72.28, QED 0.77
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: RPMQPEMPUKTYEW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 379.42, ALogP 2.6, HBA 6, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): CC(=O)NCCNCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1O
InChIKey: WGODIFXEADMYAH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 601.5 nM (pChEMBL 6.21999979019165)
Descriptors: MW 429.52, ALogP 3.49, HBA 4, HBD 3, PSA 81.67, QED 0.5
Compound (SMILES): COC(=O)c1ccc(-c2cccc([C@H]3N(C(=O)OC(C)(C)C)CC[C@]34C(=O)Nc3ccccc34)c2)cc1S(C)(=O)=O
InChIKey: CSIIUZYJPVSIJG-MXBOTTGLSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.174 nM (pChEMBL 9.760000228881836)
Descriptors: MW 576.67, ALogP 5.12, HBA 7, HBD 1, PSA 119.08, QED 0.43
Compound (SMILES): OC(COc1cccc(CNC2CCCC2)c1)CN1CCc2ccncc2C1
InChIKey: LDVDUBWSVPPRPA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human full length FLAG-tagged PRMT5/human His6-tagged MEP50 expressed in baculovirus-infected Sf9 cells assessed as reduction in tritium incorporation into peptide substrate using human Histone H4 (1 to 15 residues) and [3H]SAM as substrate preincubated with enzyme and H4 for 30 mins followed by [3H]SAM addition and measured after 120 mins by radioactive flashplate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.52, ALogP 2.91, HBA 5, HBD 2, PSA 57.62, QED 0.74
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCCC3(CNC3)C2)[C@@H](O)[C@H]1O
InChIKey: NCRUFXAYDAGFNU-XNIJJKJLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 375.43, ALogP -1.29, HBA 10, HBD 4, PSA 134.58, QED 0.52
Compound (SMILES): CC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C12C(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: OMFINKIAVBNUJS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 DNA as substrate incubated for 45 mins by agarose gel electrophoresis method
Measurement: IC50 = 24840 nM (pChEMBL 4.610000133514404)
Descriptors: MW 506.54, ALogP 1.62, HBA 8, HBD 2, PSA 151.82, QED 0.63
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3ccnc4[nH]ccc34)nc(N3CCOCC3)n2)cc1
InChIKey: OQHLRBUFWDMIIG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.48, ALogP 2.75, HBA 8, HBD 1, PSA 109.36, QED 0.5
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3nnn4ccccc34)c(Cl)cn2)C1
InChIKey: KEMVWIFBROQSEE-UONOGXRCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 412.88, ALogP 3.08, HBA 6, HBD 2, PSA 101.28, QED 0.69
Compound (SMILES): Cc1cc(CN[C@@H](CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1NCc1cccc(-c2ccccc2)c1C
InChIKey: NIWNWQRYINFPGQ-PMERELPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 536.63, ALogP 4.96, HBA 7, HBD 4, PSA 127.5, QED 0.2
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C(C)C)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CGJHHQDLMJOZHG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 449.58, ALogP 5.11, HBA 9, HBD 1, PSA 82.68, QED 0.44
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnc4ccccn34)c(Cl)cn2)C1
InChIKey: PRFNXJNNHKTTHP-LSDHHAIUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 411.89, ALogP 3.68, HBA 5, HBD 2, PSA 88.39, QED 0.68
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Br)cccc1-c1ccccc1
InChIKey: JPNHWPLRVODHHH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 197.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 820.78, ALogP 6.77, HBA 8, HBD 3, PSA 137.15, QED 0.09
Compound (SMILES): c1cnn2ncc(-c3ccnc4[nH]c(CN5CCOCC5)cc34)c2c1
InChIKey: SJOAZCQZGBQZMY-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 2.1, HBA 6, HBD 1, PSA 71.34, QED 0.62
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c3)c12
InChIKey: JXSFGZPUWDXKPG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 438.38, ALogP 4.96, HBA 3, HBD 3, PSA 83.8, QED 0.31
Compound (SMILES): N#Cc1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2ccccc12
InChIKey: VSVQHBIUNVDFOP-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 319.37, ALogP 2.06, HBA 6, HBD 3, PSA 102.31, QED 0.68
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(Br)cc(Br)c1
InChIKey: NSLLXYFCBUUZFG-VFNWGFHPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 565.31, ALogP 5, HBA 4, HBD 2, PSA 82.53, QED 0.49
Compound (SMILES): Cc1ncc(-c2nc3c(-c4ccc5c(c4)[C@@]4(CCCN4C(=O)C4CC4)C(=O)N5C)ncnc3n2C)cn1
InChIKey: MHEWWXGARXQJFP-MHZLTWQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 494.56, ALogP 3, HBA 8, HBD 0, PSA 110, QED 0.43
Compound (SMILES): Cc1cn(-c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c23)cn1
InChIKey: KLLLDNLYQNAKOW-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 441.46, ALogP 4.3, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): C=CC(=O)N1CCC(CO[C@H]2CNC[C@@H](Nc3ncc(C(F)(F)F)c(-c4c[nH]c5c(S(C)(=O)=O)cccc45)n3)C2)CC1
InChIKey: XNMLEQBZPRKCFV-RBUKOAKNSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 606.67, ALogP 3.63, HBA 8, HBD 3, PSA 129.31, QED 0.33
Compound (SMILES): Cc1nc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ccc2o1
InChIKey: YJVUAYVRDJQBCX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 319.37, ALogP 4.03, HBA 6, HBD 1, PSA 68.77, QED 0.61
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(S(C)(=O)=O)ccc12
InChIKey: INTISBZMCLYGDB-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.52, ALogP 2.75, HBA 6, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C3(CCNC3=O)C4)cc2F)CC1
InChIKey: HFPVKHFOWKBZPW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human full-length N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged Cyclin-T1 (1 to 726 residues) expressed in baculovirus expression system using PEP as substrate incubated for 17 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 465.58, ALogP 2.67, HBA 7, HBD 2, PSA 76.63, QED 0.72
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2CC[C@@H](C(=O)O)C2)cc1
InChIKey: PCXMPDYZYREYPV-QHVUFZJVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.62, ALogP 5.38, HBA 7, HBD 1, PSA 86.69, QED 0.31
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)NS(=O)(=O)N(C)C)cc3)c(=O)[nH]c12
InChIKey: LATAAOVJXDTATP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 461.48, ALogP 1.5, HBA 6, HBD 4, PSA 140.47, QED 0.44
Compound (SMILES): Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cccnc2)cc1NCc1cccc(-c2ccccc2)c1C
InChIKey: HGYFXHJRYZMGQL-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 511.62, ALogP 5.09, HBA 6, HBD 4, PSA 103.71, QED 0.21
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@H](C)c3n[nH]c(=S)o3)cc2OC(C)C)c(Cl)c1Cl
InChIKey: TYUGIMHBLIPLKX-SNVBAGLBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 498.39, ALogP 5.21, HBA 6, HBD 4, PSA 125.04, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1
InChIKey: GBEWKQDDZMWACY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 391.27, ALogP 3.58, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): Cc1nnc(C23CC(Nc4nc5n(n4)CCCN5c4ccc(OC(F)(F)F)cc4)(C2)C3)o1
InChIKey: LLJQTHQRFPKQEX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 447.42, ALogP 3.7, HBA 9, HBD 1, PSA 94.13, QED 0.63
Compound (SMILES): Cc1c[nH]c2nccc(-c3cnn4ncccc34)c12
InChIKey: MBEIKTZUWOZUCQ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 249.28, ALogP 2.58, HBA 4, HBD 1, PSA 58.87, QED 0.56
Compound (SMILES): Cc1nn(C)cc1-c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: KSAUNOLTTIRZDD-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 455.49, ALogP 4.52, HBA 6, HBD 3, PSA 83.45, QED 0.42
Compound (SMILES): CNC(=O)CN(Cc1cccc2c1OCCCO2)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIKey: PERFIICOIOCDTK-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 440.5, ALogP 1.8, HBA 5, HBD 2, PSA 103.97, QED 0.71
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)c3)c12
InChIKey: GJNWPXMEFQRJIZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 194.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 519.53, ALogP 4.65, HBA 5, HBD 3, PSA 96.27, QED 0.34
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCCNC(=O)CCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1
InChIKey: MHQSWUKMILRRKQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 120.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1020.58
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2cc(N)ccc2O1
InChIKey: ARNAMSOHVXGSFE-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: RISIEXOFWADRJP-WKKAQCTRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 3 hrs by HTRF assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 1114.32
Compound (SMILES): CNC(=O)[C@H]1CNC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: QWTLJZSIFBCFBX-VXGBXAGGSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 418.42, ALogP 2.78, HBA 5, HBD 4, PSA 94.73, QED 0.52
Compound (SMILES): Cc1cc(C)cc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: AXIJMLLLPVCDAY-XXBNENTESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.57, ALogP 4.1, HBA 4, HBD 2, PSA 82.53, QED 0.68
Compound (SMILES): CNc1cccc2cc(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12
InChIKey: VUXYPRAXFABKBH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 337.34, ALogP 2.52, HBA 4, HBD 4, PSA 111.29, QED 0.58
Compound (SMILES): CCC(=O)N[C@@H]1CNC[C@H](Nc2ccc(C(F)(F)F)c(-c3c[nH]c4c(S(C)(=O)=O)cccc34)c2)C1
InChIKey: NEFGSTFCOAETMW-CVEARBPZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 508.57, ALogP 3.93, HBA 5, HBD 4, PSA 103.09, QED 0.4
Compound (SMILES): O=C([C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1)N1CCCC1
InChIKey: WTZPCQTWWNDNCQ-IFXJQAMLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 458.49, ALogP 3.8, HBA 5, HBD 3, PSA 85.94, QED 0.55
Compound (SMILES): CNC(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)cn(COC)c12
InChIKey: CEBJBOHJQVCCGF-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.48, ALogP 3.24, HBA 7, HBD 3, PSA 93.1, QED 0.52
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC(CCCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIKey: PRUDMEXVXGQSAD-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.51, ALogP 3.48, HBA 4, HBD 2, PSA 82.53, QED 0.7
Compound (SMILES): CCC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: AMJAYGUNGYXSFK-FQEVSTJZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.5, ALogP 2.33, HBA 6, HBD 2, PSA 108.28, QED 0.49
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C(C)(C)C)nc12
InChIKey: QCXLRAYMDUWMRT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 221.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.58, ALogP 4.24, HBA 8, HBD 2, PSA 87.45, QED 0.44
Compound (SMILES): FC(F)(F)c1ccccc1CSc1ncnc2[nH]cnc12
InChIKey: UWBRROCBSQQQBQ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.3, ALogP 3.66, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): Brc1ccccc1CSc1ncnc2[nH]cnc12
InChIKey: HQXGGQFJDPNXJL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 321.2, ALogP 3.41, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc4c(N5CCOCC5)c(C(C)=O)c(=O)oc4c3)n2)c(OC)c1
InChIKey: CPLQNKPEJZQESV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 502.53, ALogP 4.05, HBA 10, HBD 1, PSA 116.02, QED 0.29
Compound (SMILES): CNc1cc(F)cc2c(NCCN)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO
InChIKey: OKMNLGYEUYGHKX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 413.41, ALogP 2.03, HBA 6, HBD 6, PSA 149.34, QED 0.35
Compound (SMILES): CCP(=O)(CC)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: UPZJNTPMBHVKAX-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.46, ALogP 4.84, HBA 5, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): Clc1cnc(NC2CN3CCC2CC3)nc1-c1c[nH]c2ccccc12
InChIKey: PMUBYPSZTKVHAW-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.86, ALogP 3.78, HBA 4, HBD 2, PSA 56.84, QED 0.75
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(-c3cn[nH]c3)cccc12
InChIKey: CHJCVDBWTBLBFK-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 427.43, ALogP 4.2, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@](O)(C(F)(F)F)C1
InChIKey: DGAHHZJXLPZBGT-RCDICMHDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 542.48, ALogP 3.95, HBA 6, HBD 4, PSA 106.17, QED 0.37
Compound (SMILES): COc1ccccc1-c1cc(Nc2ccc3c(C)c(C(C)=O)c(=O)oc3c2)ncn1
InChIKey: BPVRBKCKGLCMHX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 401.42, ALogP 4.51, HBA 7, HBD 1, PSA 94.32, QED 0.39
Compound (SMILES): O=C(CCl)Nc1ccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)cc1
InChIKey: FBGBJRDVBCRJAH-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.96, ALogP 4.08, HBA 6, HBD 2, PSA 108.28, QED 0.35
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)NCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: FCEDZVAVRKXWMU-IBGZPJMESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.46, ALogP 2.07, HBA 6, HBD 2, PSA 108.28, QED 0.49
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCCO)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: VJEQPNRMMOUJHW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.58, ALogP 3.91, HBA 10, HBD 2, PSA 102.91, QED 0.41
Compound (SMILES): CN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(=O)(=O)N5CCC(C)(O)C5)ccc34)n2)C1
InChIKey: MVGDWWDXFJNLNG-NGMICRHFSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 538.6, ALogP 3.3, HBA 7, HBD 3, PSA 114.45, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@@H](C)COC[C@@H]2C)n1
InChIKey: YXQKBQLVKBUCLZ-AGIUHOORSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 435.48, ALogP 2.29, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: WCOXMLFEWOILDZ-YZNIXAGQSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 548.66, ALogP 4.82, HBA 6, HBD 2, PSA 113.01, QED 0.48
Compound (SMILES): Cc1cn2c(n1)c(C#N)c(C)c1cnc(Nc3ccc(Cl)cc3)nc12
InChIKey: BZIJUZKYOHEUHU-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 270.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 348.8, ALogP 4.16, HBA 6, HBD 1, PSA 78.9, QED 0.59
Compound (SMILES): C=CC(=O)N[C@@H]1CC[C@@H](C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: HSUGNMZPSHOTNZ-HZPDHXFCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.51, ALogP 2.4, HBA 6, HBD 3, PSA 117.07, QED 0.38
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCC(NC(C)=O)C2)n1
InChIKey: UEZXOXSTMHZOTN-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.48, ALogP 0.75, HBA 6, HBD 3, PSA 136.73, QED 0.47
Compound (SMILES): COc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CN1CCC[C@H]1C(=O)O
InChIKey: NBJKNWZRYURFMD-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.54, ALogP 4.61, HBA 4, HBD 1, PSA 70.08, QED 0.59
Compound (SMILES): Nc1nc(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JRNXAQINDCOHGS-SCVCMEIPSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 358.42, ALogP 3.47, HBA 7, HBD 2, PSA 111.15, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCCC(=O)O
InChIKey: LOXDBHIFADBELN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Agonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 333.34, ALogP 1.11, HBA 4, HBD 3, PSA 115.81, QED 0.67
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cccc([C@H]3N(C(=O)OC(C)(C)C)CC[C@]34C(=O)Nc3ccccc34)c2)cc1Cl
InChIKey: RLOGLAOMVVXPAF-MXBOTTGLSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.369 nM (pChEMBL 9.430000305175781)
Descriptors: MW 546.07, ALogP 6.28, HBA 4, HBD 1, PSA 78.95, QED 0.42
Compound (SMILES): Cc1cc(CS(C)(=O)=O)cc(Nc2ncc(F)c(-c3ccc(F)c4ccoc34)n2)c1
InChIKey: AULDUFVLZQNYJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged human CDK2 (M1 to L298 residue)/cyclin E1 (M1 to A395 residue) expressed in sf9 insect cells using biotin Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 429.45, ALogP 4.76, HBA 6, HBD 1, PSA 85.09, QED 0.49
Compound (SMILES): CC(=O)Nc1cn2nc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccc2n1
InChIKey: ILYGPEBVLJGUSE-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110beta/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.42, HBA 5, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br.Cl
InChIKey: CBRHYTYNUKLOBK-DDWIOCJRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged recombinant human CDK2/GST-tagged human cyclin E expressed in Sf-9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.27, ALogP 1.42, HBA 7, HBD 4, PSA 130.23, QED 0.57
Compound (SMILES): Nc1ncc(-c2nc(N3CCC(CO)CC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: RKDDEGABLQYMCZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 469.55, ALogP 1.53, HBA 11, HBD 4, PSA 168.2, QED 0.19
Compound (SMILES): COC(=O)c1ccc(-c2cccc([C@H]3N(C(=O)OC(C)(C)C)CC[C@]34C(=O)Nc3ccccc34)c2)cc1S(C)(=O)=O
InChIKey: CSIIUZYJPVSIJG-MXBOTTGLSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 576.67, ALogP 5.12, HBA 7, HBD 1, PSA 119.08, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c3)c12
InChIKey: JXSFGZPUWDXKPG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL T315I mutant (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 438.38, ALogP 4.96, HBA 3, HBD 3, PSA 83.8, QED 0.31
Compound (SMILES): N#Cc1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2ccccc12
InChIKey: VSVQHBIUNVDFOP-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.37, ALogP 2.06, HBA 6, HBD 3, PSA 102.31, QED 0.68
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(Br)cc(Br)c1
InChIKey: NSLLXYFCBUUZFG-VFNWGFHPSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 565.31, ALogP 5, HBA 4, HBD 2, PSA 82.53, QED 0.49
Compound (SMILES): Cc1cn(-c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c23)cn1
InChIKey: KLLLDNLYQNAKOW-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.46, ALogP 4.3, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): C=CC(=O)N1CCC(CO[C@H]2CNC[C@@H](Nc3ncc(C(F)(F)F)c(-c4c[nH]c5c(S(C)(=O)=O)cccc45)n3)C2)CC1
InChIKey: XNMLEQBZPRKCFV-RBUKOAKNSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 606.67, ALogP 3.63, HBA 8, HBD 3, PSA 129.31, QED 0.33
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(S(C)(=O)=O)ccc12
InChIKey: INTISBZMCLYGDB-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.52, ALogP 2.75, HBA 6, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C3(CCNC3=O)C4)cc2F)CC1
InChIKey: HFPVKHFOWKBZPW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full-length GST-tagged CDK4/cyclinD1 expressed in baculovirus expression system using PEP as substrate incubated for 3 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 465.58, ALogP 2.67, HBA 7, HBD 2, PSA 76.63, QED 0.72
Compound (SMILES): Cc1nn(C)cc1-c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: KSAUNOLTTIRZDD-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.49, ALogP 4.52, HBA 6, HBD 3, PSA 83.45, QED 0.42
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)c3)c12
InChIKey: GJNWPXMEFQRJIZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL T315I mutant (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 1605 nM (pChEMBL 5.789999961853027)
Descriptors: MW 519.53, ALogP 4.65, HBA 5, HBD 3, PSA 96.27, QED 0.34
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2cc(N)ccc2O1
InChIKey: ARNAMSOHVXGSFE-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane preincubated for 5 mins followed by [3H]-Epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): CNC(=O)[C@H]1CNC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: QWTLJZSIFBCFBX-VXGBXAGGSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.42, ALogP 2.78, HBA 5, HBD 4, PSA 94.73, QED 0.52
Compound (SMILES): Cc1cc(C)cc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: AXIJMLLLPVCDAY-XXBNENTESA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.57, ALogP 4.1, HBA 4, HBD 2, PSA 82.53, QED 0.68
Compound (SMILES): CCC(=O)N[C@@H]1CNC[C@H](Nc2ccc(C(F)(F)F)c(-c3c[nH]c4c(S(C)(=O)=O)cccc34)c2)C1
InChIKey: NEFGSTFCOAETMW-CVEARBPZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 508.57, ALogP 3.93, HBA 5, HBD 4, PSA 103.09, QED 0.4
Compound (SMILES): O=C([C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1)N1CCCC1
InChIKey: WTZPCQTWWNDNCQ-IFXJQAMLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.49, ALogP 3.8, HBA 5, HBD 3, PSA 85.94, QED 0.55
Compound (SMILES): CNC(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)cn(COC)c12
InChIKey: CEBJBOHJQVCCGF-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.48, ALogP 3.24, HBA 7, HBD 3, PSA 93.1, QED 0.52
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cn[nH]c3)nc21)NO
InChIKey: FNNZNPVSVHKMRS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.47, ALogP 1.51, HBA 9, HBD 3, PSA 134.08, QED 0.27
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC(CCCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIKey: PRUDMEXVXGQSAD-NRFANRHFSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.51, ALogP 3.48, HBA 4, HBD 2, PSA 82.53, QED 0.7
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C(C)(C)C)nc12
InChIKey: QCXLRAYMDUWMRT-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 457.58, ALogP 4.24, HBA 8, HBD 2, PSA 87.45, QED 0.44
Compound (SMILES): CCP(=O)(CC)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: UPZJNTPMBHVKAX-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 465.46, ALogP 4.84, HBA 5, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): Clc1cnc(NC2CN3CCC2CC3)nc1-c1c[nH]c2ccccc12
InChIKey: PMUBYPSZTKVHAW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.86, ALogP 3.78, HBA 4, HBD 2, PSA 56.84, QED 0.75
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(-c3cn[nH]c3)cccc12
InChIKey: CHJCVDBWTBLBFK-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.43, ALogP 4.2, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@](O)(C(F)(F)F)C1
InChIKey: DGAHHZJXLPZBGT-RCDICMHDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.48, ALogP 3.95, HBA 6, HBD 4, PSA 106.17, QED 0.37
Compound (SMILES): CCOCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: FKCNXNPZSKIRIX-UHFFFAOYSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P37231
Assay: Competitive antagonist activity at human PPAR-gamma/RXRA expressed in African green monkey COS7 cells assessed as reduction in bexarotene-induced receptor activation by RXRE-dependent luciferase reporter gene assay
Measurement: Kd = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 504.55, ALogP 6.51, HBA 5, HBD 1, PSA 73.58, QED 0.37
Compound (SMILES): CN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(=O)(=O)N5CCC(C)(O)C5)ccc34)n2)C1
InChIKey: MVGDWWDXFJNLNG-NGMICRHFSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 538.6, ALogP 3.3, HBA 7, HBD 3, PSA 114.45, QED 0.46