lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(c4)OCCO5)CO3)c2c1
InChIKey: MWGJNNJHMCWFRO-XZMJRDFISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate by gel electrophoresis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 450.49, ALogP 3.12, HBA 7, HBD 1, PSA 88.14, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: PMTPMFTWAOEEMT-NWIFSNKWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1693.98
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: QNYJSVCXTQGJEE-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 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 393.45, ALogP 2.65, HBA 6, HBD 3, PSA 99.61, QED 0.62
Compound (SMILES): CNC(=O)CN(Cc1cccc(OC(F)F)c1)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: RQGVADQXCLUECW-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 435.43, ALogP 1.64, HBA 5, HBD 2, PSA 107.63, QED 0.66
Compound (SMILES): O=C(Nc1cncnc1)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: VAYBREBDFXCUMA-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 351.37, ALogP 1.9, HBA 7, HBD 2, PSA 105.16, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2cccc(O)c2)c1F
InChIKey: OHPGMZBNBHNXPV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 452.39, ALogP 4.7, HBA 4, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): COC1c2c(c(C)nn2-c2ccccn2)C(=O)CC1(C)C
InChIKey: TUYFIKDCRRYSQW-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 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 285.35, ALogP 2.88, HBA 5, HBD 0, PSA 57.01, QED 0.85
Compound (SMILES): COCCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: XOSQVEAJBXFZJM-JSJVQHDDSA-N
Target: Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08238
Assay: Disruption of His-tagged full length HSP90 (unknown origin)/GST-tagged Cdc37 (unknown origin) measured after 1 hr by HTRF method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 508.7, ALogP 6.8, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): COC(=O)CC(=O)Nc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1
InChIKey: VOLGIRDYXKIDBY-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 449.31, ALogP 3.13, HBA 7, HBD 1, PSA 103.18, QED 0.44
Compound (SMILES): COc1cccc(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1
InChIKey: DPUBWWIQCVGGGM-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as reduction in tBHQ-induced calcium response
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.4, ALogP 4.31, HBA 5, HBD 1, PSA 77.24, QED 0.57
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(Br)cs1
InChIKey: ZHXUKLZFCFJOMF-KDOFPFPSSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 492.44, ALogP 4.3, HBA 5, HBD 2, PSA 82.53, QED 0.6
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(C)(C)C)nn3CC(F)(F)F)n2)ccc1-n1cnc(C)c1
InChIKey: ULQTTXIVEXAAFE-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 491.54, ALogP 5.51, HBA 9, HBD 1, PSA 82.68, QED 0.38
Compound (SMILES): CC(=O)NCCNCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1Cl
InChIKey: AUKQXBAAMOHKJJ-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 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 447.97, ALogP 4.44, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4cccc(Cl)c4)CO3)c2c1
InChIKey: NJYBFGSBBSLYJT-LBZQVFOQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate by gel electrophoresis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 426.9, ALogP 4, HBA 5, HBD 1, PSA 69.68, QED 0.64
Compound (SMILES): CS(=N)(=N)Cc1cc2cc(c1)OCCCCOc1c(F)cccc1-c1nc(ncc1F)N2
InChIKey: DBOXIXXMMCQDIQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged human CDK9/cyclin T1 expressed in 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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 459.52, ALogP 5.53, HBA 7, HBD 3, PSA 103.97, QED 0.47
Compound (SMILES): CCCCCCCC(=O)Nc1cc(NC(=N)N)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: YFKSRHSJFVAXDN-UIOOFZCWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin (unknown origin) expressed in human SW480 cells transfected with human beta3 assessed as inhibition of cell adhesion to fibrinogen incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 700.82, ALogP 1.56, HBA 8, HBD 8, PSA 252.98, QED 0.06
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3ccc(C(F)F)s3)cnc21
InChIKey: KTDMNJGDTMUKDB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Biological Assay (standard): NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ~EC40 used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.4, ALogP 2.63, HBA 6, HBD 0, PSA 60.13, QED 0.7
Compound (SMILES): COc1ccc(C2N=C(C(N)=O)c3ncn(-c4ccc(N5CCN(C)CC5)c([N+](=O)[O-])c4)c3N2)cc1OC
InChIKey: GREQUBMKQXGAHX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) using Ser/Thr 12 peptide as substrate incubated for 1 hr
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 520.55, ALogP 1.95, HBA 11, HBD 2, PSA 153.38, QED 0.35
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2ccncc2)c1F
InChIKey: OMQDZRXQVJBWCY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.38, ALogP 4.39, HBA 4, HBD 3, PSA 99.77, QED 0.43
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccc(Br)s1
InChIKey: CGDCNLRQFMWABO-PBHICJAKSA-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 492.44, ALogP 4.3, HBA 5, HBD 2, PSA 82.53, QED 0.6
Compound (SMILES): C[C@]1(O)CCC[C@@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-KKSFZXQISA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of non-phosphorylated CDK6/Cyclin D1 (unknown origin) assessed as reduction in production of ADP using 5-FAM-RRRFRPASPLRGPPK peptide as substrate preincubated with enzyme for 12 mins and measured after 35 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCN)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: MGRPJUCLIBBWKX-VXKWHMMOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin in human SW480 cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 659.73, ALogP -1.06, HBA 9, HBD 9, PSA 279, QED 0.08
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCF)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: JEIIPIFVEMKMLA-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 effect on amyloid beta38 level by meso scale discovery
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 453.55, ALogP 4.5, HBA 9, HBD 1, PSA 82.68, QED 0.44
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3cc(Cl)ccc32)nc1N
InChIKey: FBJPSONFQFEOJL-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02108
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 455.88, ALogP 3.57, HBA 8, HBD 2, PSA 125.18, QED 0.48
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ccccc23)nc1N
InChIKey: KJLKWHNXLDTHEC-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02108
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 421.44, ALogP 2.89, HBA 8, HBD 2, PSA 124.66, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: PMTPMFTWAOEEMT-NWIFSNKWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 2069 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1693.98
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2cccc(O)c2)c1F
InChIKey: OHPGMZBNBHNXPV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.39, ALogP 4.7, HBA 4, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3cc(C#N)ccc32)nc1N
InChIKey: GWPPRVRHGLKKCT-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02108
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 446.45, ALogP 2.78, HBA 9, HBD 2, PSA 148.97, QED 0.49
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(Br)cs1
InChIKey: ZHXUKLZFCFJOMF-KDOFPFPSSA-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 492.44, ALogP 4.3, HBA 5, HBD 2, PSA 82.53, QED 0.6
Compound (SMILES): CS(=N)(=N)Cc1cc2cc(c1)OCCCCOc1c(F)cccc1-c1nc(ncc1F)N2
InChIKey: DBOXIXXMMCQDIQ-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 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 459.52, ALogP 5.53, HBA 7, HBD 3, PSA 103.97, QED 0.47
Compound (SMILES): COc1ccc(C2N=C(C(N)=O)c3ncn(-c4ccc(N5CCN(C)CC5)c([N+](=O)[O-])c4)c3N2)cc1OC
InChIKey: GREQUBMKQXGAHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) using Rb protein as substrate incubated for 1 hr
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 520.55, ALogP 1.95, HBA 11, HBD 2, PSA 153.38, QED 0.35
Compound (SMILES): Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[C@H]4NC(=O)c5ccc(O)cc54)cc32)c1
InChIKey: JYEQLXOWWLNVDX-PMERELPUSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 516.61, ALogP 4.73, HBA 6, HBD 4, PSA 99.9, QED 0.25
Compound (SMILES): C[C@]1(O)CCC[C@@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-KKSFZXQISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant full length wild-type phosphorylated CDK2/Cyclin E1 (unknown origin) expressed in baculovirus expression system assessed as reduction in production of ADP using 5-FAM-QSPKKG-CONH2 peptide as substrate preincubated with enzyme for 15 mins followed by further incubation with ATP for 45 mins by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCN)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: MGRPJUCLIBBWKX-VXKWHMMOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin (unknown origin) expressed in human SW480 cells transfected with human beta3 assessed as inhibition of cell adhesion to fibrinogen incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 659.73, ALogP -1.06, HBA 9, HBD 9, PSA 279, QED 0.08
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCF)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: JEIIPIFVEMKMLA-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 effect on amyloid beta40 level by meso scale discovery
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.55, ALogP 4.5, HBA 9, HBD 1, PSA 82.68, QED 0.44
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)CCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: AMBNMDIPGZXRRW-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 657.66, ALogP 2.4, HBA 9, HBD 6, PSA 208.9, QED 0.1
Compound (SMILES): COc1ccc(C2N=C(C(N)=O)c3ncn(-c4ccc(N5CCN(C)CC5)c([N+](=O)[O-])c4)c3N2)cc1OC
InChIKey: GREQUBMKQXGAHX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using Rb protein as substrate incubated for 1 hr
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 520.55, ALogP 1.95, HBA 11, HBD 2, PSA 153.38, QED 0.35
Compound (SMILES): C[C@]1(O)CCC[C@@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-KKSFZXQISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (±inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCF)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: JEIIPIFVEMKMLA-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 effect on amyloid beta42 level by meso scale discovery
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.55, ALogP 4.5, HBA 9, HBD 1, PSA 82.68, QED 0.44
Compound (SMILES): COc1ccc(C2N=C(C(N)=O)c3ncn(-c4ccc(N5CCN(C)CC5)c([N+](=O)[O-])c4)c3N2)cc1OC
InChIKey: GREQUBMKQXGAHX-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using Rb protein as substrate incubated for 1 hr
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 520.55, ALogP 1.95, HBA 11, HBD 2, PSA 153.38, QED 0.35
Compound (SMILES): C[C@]1(O)CCC[C@@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-KKSFZXQISA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (±inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): COc1ccc(-c2ccnc3c(/N=N/c4ccc(S(N)(=O)=O)cc4)c(N)nn23)cc1
InChIKey: BMZCHLZLVYKQMW-WCWDXBQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H1 as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 423.46, ALogP 3.05, HBA 9, HBD 2, PSA 150.32, QED 0.47
Compound (SMILES): COc1ccc(-c2ccnc3c(/N=N/c4ccc(S(N)(=O)=O)cc4)c(N)nn23)cc1
InChIKey: BMZCHLZLVYKQMW-WCWDXBQESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human full-length N-terminal GST/His6-tagged CDK9 (1 to 372 residues)/His6-tagged Cyclin-T1 (1 to 726 residues) expressed in sf9 cells using (YSPTSPS)2KK peptide as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 423.46, ALogP 3.05, HBA 9, HBD 2, PSA 150.32, QED 0.47
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc2c1C[C@@H]1COCCN21
InChIKey: XXVSQSOIIVGFNA-GHMZBOCLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in S6 ribosomal protein phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.44, ALogP 1.44, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCF)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: JEIIPIFVEMKMLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 453.55, ALogP 4.5, HBA 9, HBD 1, PSA 82.68, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C)n3)cn2)cn1
InChIKey: IVXAYQRTIGYBAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 393.52, ALogP 4.47, HBA 8, HBD 1, PSA 73.45, QED 0.55
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCC[C@H]3Oc2cccc(Cl)c2)ncn1
InChIKey: UNTHRMMZVRJKBA-IMLKGASGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 465.99, ALogP 4.27, HBA 8, HBD 1, PSA 80.99, QED 0.6
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(C)(C)C)nn3CC(F)(F)F)n2)ccc1-n1cnc(C)c1
InChIKey: ULQTTXIVEXAAFE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 491.54, ALogP 5.51, HBA 9, HBD 1, PSA 82.68, QED 0.38
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCF)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: JEIIPIFVEMKMLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta38 level by meso scale discovery
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 453.55, ALogP 4.5, HBA 9, HBD 1, PSA 82.68, QED 0.44
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCF)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: JEIIPIFVEMKMLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta40 level by meso scale discovery
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.55, ALogP 4.5, HBA 9, HBD 1, PSA 82.68, QED 0.44
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCF)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: JEIIPIFVEMKMLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta42 level by meso scale discovery
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.55, ALogP 4.5, HBA 9, HBD 1, PSA 82.68, QED 0.44
Compound (SMILES): O=C(OC[C@H]1O[C@H](O[C@H]2[C@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@H](OC(=O)c3ccc(O)c(O)c3O)O[C@@H]2COC(=O)c2ccc(O)c(O)c2O)[C@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H]1OC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
InChIKey: JBVWUDPLPJGSON-PMKZLISASA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL21 DE3 measured after 4 hrs by FRET assay
Measurement: IC50 = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 1559.14
Compound (SMILES): COCc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)ccc1C(N)=O
InChIKey: JTJPHALUBHQPRG-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 416.53, ALogP 3.38, HBA 5, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): COc1cccc(-c2ccc(CNC(C)Cc3cn(C)c4ccccc34)o2)c1
InChIKey: XNQAYMOFBULCPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 374.48, ALogP 5.17, HBA 4, HBD 1, PSA 39.33, QED 0.49
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)C3COC3)CC2)n1
InChIKey: MWACVNXNASZGTB-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 376.89, ALogP 1.95, HBA 6, HBD 2, PSA 83.3, QED 0.8
Compound (SMILES): CC(=O)N[C@H]1CNC(=O)C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OJLKSQUCWFINNA-XDIRGRIESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1820.95
Compound (SMILES): COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(S(=O)(=O)C2CCCC2)C4)cc(OC)c1
InChIKey: VXBOFAACMMKOEG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 503.65, ALogP 3.35, HBA 8, HBD 0, PSA 90.73, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)c3)[nH]n2)cc1
InChIKey: HTQQSCGZIXRWPW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.53, ALogP 6.16, HBA 4, HBD 2, PSA 70.25, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)Nc2c(O[C@@H]3CCOC3)c(=O)c2=O)cc1
InChIKey: ZOLWLYIOGNNQCN-PZUNEJSGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay
Measurement: Ki = 226.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 572.68, ALogP 2.19, HBA 9, HBD 2, PSA 131.47, QED 0.28
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: UDXIVCQNRDFLSN-VBGXBAIDSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of recombinant human HK2 expressed in Escherichia coli BL21(DE3) using glucose as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by G6PDH/NADP coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.54, ALogP 4.05, HBA 7, HBD 1, PSA 124.84, QED 0.27
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C#N)cn(C)c(=O)c2[nH]1
InChIKey: GDGJQPSTAOPEFI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 518.6, ALogP 4.05, HBA 7, HBD 2, PSA 134.05, QED 0.38
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: PFEIOJPDOQKGQR-DXUYIXETSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1725.03
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)nc3)cs1)CCCC2
InChIKey: FTNZRNLTRSXLOV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 24 hrs by sandwich ELISA
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 405.53, ALogP 4.54, HBA 8, HBD 1, PSA 73.45, QED 0.53
Compound (SMILES): CCn1ncc(-c2nc3c(CC4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: HQDBDXZOWDIWKU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.55, ALogP 2.37, HBA 8, HBD 0, PSA 90.96, QED 0.61
Compound (SMILES): COc1ncc(-c2ccc3nsnc3c2)cc1NS(C)(=O)=O
InChIKey: COLQXDJIVMAKCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 336.4, ALogP 2.13, HBA 7, HBD 1, PSA 94.07, QED 0.78
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CO)C2)c1N
InChIKey: LBHJIGUWWMPNNW-NKEDHYFDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expressed in Sf9 insect cells using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 497.5, ALogP 3.01, HBA 7, HBD 3, PSA 136.7, QED 0.43
Compound (SMILES): COc1ccc2c(ncc3nc(C4CCOCC4)n([C@H](C)COC(F)F)c32)c1-c1c(C)noc1C
InChIKey: FUFSWRFUKJLHRC-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled histone peptide binding to His-tagged BRD4 (unknown origin) expressed in Escherichia coli after 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.52, ALogP 5.56, HBA 8, HBD 0, PSA 84.43, QED 0.34
Compound (SMILES): CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
InChIKey: UETQFSCWDMJWMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 459.47, ALogP 4, HBA 6, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: NPUBJZHUTUOHAP-NSHDSACASA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 340.35, ALogP 3.14, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: NESWOYHUFXPGDR-WCONQSNLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 2461.9
Compound (SMILES): O=C(c1ccc(-c2nc3ccc(Cl)cc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: SZEFPGMHCYAUSD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 425.87, ALogP 2.96, HBA 5, HBD 1, PSA 86.88, QED 0.7
Compound (SMILES): CCN(Cc1ccccc1NC(C)=O)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: MGLASNOCHKXHQN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 399.49, ALogP 4.8, HBA 3, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: DHTDEOJRSYUVPD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 339.78, ALogP 3.67, HBA 4, HBD 2, PSA 77.91, QED 0.76
Compound (SMILES): C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCC(N)=O
InChIKey: DGFCGIUVAYGLCY-HOJAQTOUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) assessed as reduction in amidolytic activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.62, ALogP -0.16, HBA 6, HBD 6, PSA 182.43, QED 0.17
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cn2c(n1)C(=O)N(Cc1ccc(F)c(F)c1)[C@@H](C)C2
InChIKey: FCBRBTSGPCWMSK-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using ERKtide as substrate preincubated for 20 mins followed by substrate addition in presence of ATP at Km concentration after 20 mins by rapidfire mass spectrometry analysis
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 464.48, ALogP 3.45, HBA 8, HBD 1, PSA 93.76, QED 0.49
Compound (SMILES): CC(C)Cc1nnc(SCc2ccc(C(=O)Nc3ccccc3F)cc2)n1Cc1ccccc1
InChIKey: RQSXPKOKMRSVPA-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 474.61, ALogP 6.21, HBA 5, HBD 1, PSA 59.81, QED 0.29
Compound (SMILES): Brc1cn[nH]c1
InChIKey: WVGCPEDBFHEHEZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 146.97, ALogP 1.17, HBA 1, HBD 1, PSA 28.68, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NC(C)(C)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1N
InChIKey: KAUZGXFKDVOQOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 420.47, ALogP 2.01, HBA 6, HBD 4, PSA 145.13, QED 0.48
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C/c5ccc(Cl)cc5)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: HEQJGPDVMZFJMO-CXEQAMIMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 1 min for 7 mins by fluorimetric method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 537.98, ALogP 5.15, HBA 10, HBD 4, PSA 141.34, QED 0.2
Compound (SMILES): O=C(NCCOCc1ccccc1)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21
InChIKey: MDYVFQBPXPWLEG-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 406.41, ALogP 4.18, HBA 5, HBD 1, PSA 73.47, QED 0.49
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc2c(c1)OCCO2.N.N
InChIKey: XDUJRMUUHSBUGB-QZLBDTBRSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 794.81, ALogP 3.78, HBA 12, HBD 5, PSA 249.34, QED 0.04
Compound (SMILES): Cc1ccc(C#Cc2cnc3cnccn23)cc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: QHQMDSZRYFYEDL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): O=C(O)c1[nH]c(-c2ccc(-c3nnn[nH]3)cc2)cc(=O)c1O
InChIKey: XKQLBJQPSQCORE-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 299.25, ALogP 0.63, HBA 6, HBD 4, PSA 144.85, QED 0.55
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)cn1
InChIKey: FRVLHLFCOVBQIV-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.53, ALogP 1.84, HBA 8, HBD 1, PSA 112.12, QED 0.69