lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: XLQOVPAFVSHLGV-BQTQQGKUSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human nAChR alpha9alpha10 expressed in Xenopus laevis oocytes holding potential of -70 mV by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1570.83
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CCc4ccccc4)CC3)c2cc1OC
InChIKey: JSUWXKUJTDDLQP-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 492.67, ALogP 4.13, HBA 8, HBD 2, PSA 74.78, QED 0.37
Compound (SMILES): CCN1C(=O)COc2c(CN(C)CCOC)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: MRMIZTRXAITUEN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 513.55, ALogP 4, HBA 8, HBD 1, PSA 89.05, QED 0.44
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCCO5)n3)nc2)CC1
InChIKey: DFTOONDZZWJTIX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 464.5, ALogP 2.97, HBA 8, HBD 1, PSA 92.71, QED 0.62
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc(N[C@H]3CCc4ccccc43)c2F)C[C@@H]1O
InChIKey: RCFBEFLWLRKPSK-XRGAULLZSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 437.5, ALogP 1.49, HBA 8, HBD 4, PSA 139.46, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)COc2cnc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: BLIKOMZIBALUDX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.29, ALogP 2.27, HBA 7, HBD 1, PSA 103.18, QED 0.75
Compound (SMILES): NC(=O)C(CCC(F)(F)F)C(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XEMKXTDDWVUJQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) assessed as decrease in Abeta42 levels
Measurement: IC50 = 0.225 nM (pChEMBL 9.649999618530273)
Descriptors: MW 519.9, ALogP 4.36, HBA 6, HBD 1, PSA 116.15, QED 0.42
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCCO5)n3)nc2)CC1
InChIKey: HOHCIMWLYQWLHB-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 464.55, ALogP 3.72, HBA 8, HBD 1, PSA 75.64, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4c[nH]cn4)cc3)nc(S)nc12
InChIKey: RZIMRMUSPRWREZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 365.47, ALogP 3.77, HBA 6, HBD 4, PSA 95.17, QED 0.32
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2
InChIKey: LQKOTGTWBANJBS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 143.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 299.34, ALogP 2.3, HBA 5, HBD 0, PSA 55.96, QED 0.65
Compound (SMILES): CCc1ccccc1C1CC(=O)c2c(O)cc(O)c([C@@H]3CCN(C)C[C@@H]3O)c2O1
InChIKey: AXVQOIZQSFRPKE-NDPVAKIZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 397.47, ALogP 3.15, HBA 6, HBD 3, PSA 90.23, QED 0.74
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(C(=O)Nc4ccccc4N)s3)ncn2)CC1
InChIKey: BMFUIUDLVMJYGT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 424.53, ALogP 2.65, HBA 9, HBD 3, PSA 112.3, QED 0.52
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c(Cl)n4)ncc3F)cc2n1C(C)C
InChIKey: IRHJVBAWASTUSE-YVGXBJCXSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 139.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4nc(N)sc4n3)nn2)C[C@H]1C(=O)Nc1ccc(Br)cc1
InChIKey: FVYMRGNWPDZIDO-KXBFYZLASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 25.21 nM (pChEMBL 7.599999904632568)
Descriptors: MW 585.49, ALogP 4.48, HBA 10, HBD 2, PSA 141.15, QED 0.36
Compound (SMILES): COC(=O)CNC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: WQDTYGPHODEYSV-HKTXSPCFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1092.35
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)NCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: UBUHIQTXARMFSW-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1133.44
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C43CC3)CC2)cn1
InChIKey: JXQUZSZJFDGPFC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 HTRF Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilized full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Carna Product Number 04-165). Assays were conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) was incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/mL BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions were stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals were read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 471.59, ALogP 1.8, HBA 8, HBD 1, PSA 113.32, QED 0.71
Compound (SMILES): CCCC[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XIWKMPRHTCQAPA-QGXBHBTKSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 444.74, ALogP 7.67, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): O=C(CO)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: MJEPPFSTZOBVFD-WVUFRTKPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1035.3
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(F)c(F)c5)C4)nn3)nc2s1
InChIKey: OOTFJNZUPSBENC-SJCJKPOMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1892 nM (pChEMBL 5.71999979019165)
Descriptors: MW 484.49, ALogP 2.73, HBA 9, HBD 3, PSA 126.72, QED 0.4
Compound (SMILES): Cc1nonc1NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: LYONUXCJVCIMDE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 302.12, ALogP 2.7, HBA 5, HBD 1, PSA 77.25, QED 0.94
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: HVMVZISHQKEBLK-QNEUBCLTSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 515.52, ALogP 1.29, HBA 10, HBD 3, PSA 144.79, QED 0.44
Compound (SMILES): CC(=O)Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)ccc12
InChIKey: ONYASORTFKFDEA-LPHOPBHVSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 343.19 nM (pChEMBL 6.460000038146973)
Descriptors: MW 509.37, ALogP 3.08, HBA 7, HBD 4, PSA 129.62, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: IBFWMVFHUVUDHB-WUTSAULDSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1254.58
Compound (SMILES): CC(C)[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KFNMXUHNHJZIRK-KMPIVKRFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430.72, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): O=C1COc2ccc(CN[C@H]3CO[C@H](CC4Cn5c(=O)ccc6ccc(F)c4c65)OC3)nc2N1
InChIKey: IQAFIJPUNMKZDL-OKIHYQJDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.47, ALogP 1.89, HBA 8, HBD 2, PSA 103.71, QED 0.59
Compound (SMILES): C[C@H](CC[C@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIKey: RTBRKGVJBGKMFF-YMEFNWBESA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.61, ALogP 6.66, HBA 2, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): O=c1ccc2ccc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(nn2)OCCO3)CO1
InChIKey: HVUKPSOYOOJPTJ-CATHIWNASA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kDNA as substrate incubated for 10 to 20 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 454.46, ALogP 1.72, HBA 9, HBD 1, PSA 96.73, QED 0.62
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCCO5)n3)nc2)CC1
InChIKey: GLDVFVXCMSQZMZ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin-D3 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.52, ALogP 3.33, HBA 8, HBD 1, PSA 75.64, QED 0.61
Compound (SMILES): C[N+]1(C)CCC[C@H]1COc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: RCXIROMSFPNTIA-QCTSMGTKSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: MLRSUOSQIQLUQT-TXZUWKDTSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1174.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: XLQOVPAFVSHLGV-BQTQQGKUSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Inhibition of rat nAChR alpha9alpha10 expressed in Xenopus laevis oocytes holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1570.83
Compound (SMILES): Cc1cc(NC(=O)COc2cnc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: BLIKOMZIBALUDX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.29, ALogP 2.27, HBA 7, HBD 1, PSA 103.18, QED 0.75
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2
InChIKey: LQKOTGTWBANJBS-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 299.34, ALogP 2.3, HBA 5, HBD 0, PSA 55.96, QED 0.65
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(C(=O)Nc4ccccc4N)s3)ncn2)CC1
InChIKey: BMFUIUDLVMJYGT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL (unknown origin)
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 424.53, ALogP 2.65, HBA 9, HBD 3, PSA 112.3, QED 0.52
Compound (SMILES): CCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: UTSVDUQIDLMZLA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489) expressed in baculovirus infected Sf9 insect cells using fluorogenic HDAC substrate measured after 30 mins by fluorimetry
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 449.95, ALogP 4.57, HBA 7, HBD 3, PSA 110.75, QED 0.21
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: HVMVZISHQKEBLK-QNEUBCLTSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kDNA as substrate incubated for 10 to 20 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 515.52, ALogP 1.29, HBA 10, HBD 3, PSA 144.79, QED 0.44
Compound (SMILES): O=C1COc2ccc(CN[C@H]3CO[C@H](CC4Cn5c(=O)ccc6ccc(F)c4c65)OC3)nc2N1
InChIKey: IQAFIJPUNMKZDL-OKIHYQJDSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kDNA as substrate incubated for 10 to 20 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.47, ALogP 1.89, HBA 8, HBD 2, PSA 103.71, QED 0.59
Compound (SMILES): C[N+]1(C)CCC[C@H]1COc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: RCXIROMSFPNTIA-QCTSMGTKSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2
InChIKey: LQKOTGTWBANJBS-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 103.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 299.34, ALogP 2.3, HBA 5, HBD 0, PSA 55.96, QED 0.65
Compound (SMILES): COc1ccc(C(=O)O[C@@H]2[C@H](OC(=O)c3ccc(OC)cc3)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n2cnc3c(N)ncnc32)cc1
InChIKey: RKFOOQRRMNOARS-UMCMBGNQSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 775.45, ALogP 2.12, HBA 18, HBD 5, PSA 309.73, QED 0.09
Compound (SMILES): CCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIKey: GMKDBZSWCAEANI-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of Jak1/Jak3 in human PBMC assessed as inhibition of IL2-stimulated phosphorylation of STAT5
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.4, ALogP 3.16, HBA 5, HBD 3, PSA 96.01, QED 0.6
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2
InChIKey: LQKOTGTWBANJBS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 299.34, ALogP 2.3, HBA 5, HBD 0, PSA 55.96, QED 0.65
Compound (SMILES): COc1ccc(C(=O)O[C@@H]2[C@H](OC(=O)c3ccc(OC)cc3)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n2cnc3c(N)ncnc32)cc1
InChIKey: RKFOOQRRMNOARS-UMCMBGNQSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 775.45, ALogP 2.12, HBA 18, HBD 5, PSA 309.73, QED 0.09
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1cc2c(cn1)C(=O)NCC2
InChIKey: KIDPGPYNXRNUGP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 353.35, ALogP 3.05, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CCCO1)C2
InChIKey: VELCIJHTXAIRCT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 437.47, ALogP 3.83, HBA 6, HBD 0, PSA 77.69, QED 0.6
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)NC1CC(=O)N(C)C1)C2
InChIKey: OHPFIURCPBDDFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.52, ALogP 1.99, HBA 7, HBD 1, PSA 105.48, QED 0.6
Compound (SMILES): NC(=O)C(CCC(F)(F)F)C(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XEMKXTDDWVUJQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) assessed as decrease in Abeta42 levels
Measurement: IC50 = 0.225 nM (pChEMBL 9.649999618530273)
Descriptors: MW 519.9, ALogP 4.36, HBA 6, HBD 1, PSA 116.15, QED 0.42
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2
InChIKey: LQKOTGTWBANJBS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 143.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 299.34, ALogP 2.3, HBA 5, HBD 0, PSA 55.96, QED 0.65
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2
InChIKey: LQKOTGTWBANJBS-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 299.34, ALogP 2.3, HBA 5, HBD 0, PSA 55.96, QED 0.65
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2
InChIKey: LQKOTGTWBANJBS-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 103.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 299.34, ALogP 2.3, HBA 5, HBD 0, PSA 55.96, QED 0.65
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2
InChIKey: LQKOTGTWBANJBS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 299.34, ALogP 2.3, HBA 5, HBD 0, PSA 55.96, QED 0.65
Compound (SMILES): NC(=O)C(CCC(F)(F)F)C(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XEMKXTDDWVUJQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) assessed as decrease in Abeta42 levels
Measurement: IC50 = 0.225 nM (pChEMBL 9.649999618530273)
Descriptors: MW 519.9, ALogP 4.36, HBA 6, HBD 1, PSA 116.15, QED 0.42
Compound (SMILES): NC(=O)C(CCC(F)(F)F)C(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XEMKXTDDWVUJQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) assessed as decrease in Abeta42 levels
Measurement: IC50 = 0.225 nM (pChEMBL 9.649999618530273)
Descriptors: MW 519.9, ALogP 4.36, HBA 6, HBD 1, PSA 116.15, QED 0.42
Compound (SMILES): NC(=O)C(CCC(F)(F)F)C(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XEMKXTDDWVUJQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as decrease in Abeta42 levels
Measurement: IC50 = 0.225 nM (pChEMBL 9.649999618530273)
Descriptors: MW 519.9, ALogP 4.36, HBA 6, HBD 1, PSA 116.15, QED 0.42
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCC5)CO3)c2n1
InChIKey: PVXIXLXRCQEKAV-YFBXQHAESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.5, ALogP 1.93, HBA 9, HBD 2, PSA 107.85, QED 0.54
Compound (SMILES): CCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: QHKJAHZIAGMCIK-KRWDZBQOSA-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 p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 429.46, ALogP 4.14, HBA 7, HBD 2, PSA 101.38, QED 0.42
Compound (SMILES): CNC(=O)/C=C/c1ccncc1-c1ccc2[nH]ccc2c1
InChIKey: JLGNRADTHIFLIA-HWKANZROSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 277.33, ALogP 2.99, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CON(C)C(=O)[C@@H]1CCCCN1Cc1cc(Cl)c(OC(F)(F)c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1ccnc(C#N)c1
InChIKey: HRPUROBSDCEBNL-YTTGMZPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 719.18, ALogP 7.43, HBA 9, HBD 0, PSA 106.38, QED 0.15
Compound (SMILES): COC(=O)N[C@H]1CC[C@@H](n2cc(-c3ccc(Cl)c(N)c3)c3c(N)ncnc32)CC1
InChIKey: UYXYKLOTLJDLNL-BETUJISGSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.9, ALogP 3.76, HBA 7, HBD 3, PSA 121.08, QED 0.56
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)nc4)CC3)c2n1
InChIKey: CHZUNXJHDDAQCN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 19770 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.94, ALogP 3.48, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)CC3)c2C)cc1OCc1cncc(C#N)c1
InChIKey: PKWDNCUAQKMUSZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 737.34, ALogP 6.18, HBA 9, HBD 3, PSA 122.98, QED 0.12
Compound (SMILES): CC(C)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(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)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: LKXXWFDWZQRZKV-YNJHBOQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1635.9
Compound (SMILES): Cn1cc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(C(F)(F)F)n1
InChIKey: KEKBXAIGQLGOOL-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 371.37, ALogP 4.41, HBA 4, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3)nsc2c1
InChIKey: GMPPJRMPBDSIMV-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.54, ALogP 4.01, HBA 8, HBD 4, PSA 112.94, QED 0.3
Compound (SMILES): CC(C)[Si](C#CC#C[C@H](O)c1ccccc1)(C(C)C)C(C)C
InChIKey: HNKFWEHJGWDEPK-FQEVSTJZSA-N
Target: L-type calcium channel alpha-1c/beta-2/alpha2delta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q08289
Assay: Inhibition of human alpha1c/beta2a/alpha2delta1 Cav1.2 expressed in HEK293 cells assessed as time course of inhibition of membrane potential measured after washout with external solution by manual patch clamp technique
Measurement: IC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 312.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5cc(Br)ccc5OC)cc4)nc3c2)cc1
InChIKey: XOLHDGIAXOGBCY-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 644.53, ALogP 5.88, HBA 8, HBD 2, PSA 136.83, QED 0.2
Compound (SMILES): O=C(c1ncc(CN2CC(O)C2)s1)N1CCc2c(-c3ccc4c(c3)OCCO4)cccc21
InChIKey: DZWDMYFFYBWLNX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 449.53, ALogP 2.96, HBA 7, HBD 1, PSA 75.13, QED 0.66
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5c(cnn5C)c4)n3)cc2oc1=O
InChIKey: WPONHDGVAWBDNL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 496.53, ALogP 3.92, HBA 10, HBD 1, PSA 115.38, QED 0.29
Compound (SMILES): CC(C)c1ccc(CN(C(=O)[C@@H]2CCCN(c3cccc(OC(C)(C)C(=O)N4CCNCC4)c3)C2)C2CC2)cc1.Cl
InChIKey: ADVQRCAKYZVVLX-HZPIKELBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 546.76, ALogP 4.81, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cccc(C(N)=O)c4)cc3n2)CC1
InChIKey: MJDMDCAHJXXKSR-HSZRJFAPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full length human CDK5 (1 to 292 residues)/p25 expressed in baculovirus expression system using FL peptide 29 as a substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins in the presence of ATP by mobility shift assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 405.5, ALogP 3.02, HBA 6, HBD 3, PSA 104.37, QED 0.6
Compound (SMILES): O=Cc1cc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)cs1
InChIKey: XLZUYVNVCFYXSR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 375.88, ALogP 3.38, HBA 5, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)n3)n2)C[C@@H]1O
InChIKey: SPAPFFDHWAASPX-MRRJBJDNSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 552.41, ALogP 0.88, HBA 11, HBD 3, PSA 175.21, QED 0.26
Compound (SMILES): CCN(C(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc2ccc(C(=O)O)cc2s1
InChIKey: JPIPEYYUZKTTCM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 398.27, ALogP 4.6, HBA 4, HBD 2, PSA 86.29, QED 0.67
Compound (SMILES): COC[C@H](NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1)C(=O)O
InChIKey: AXJRDROFXMCWQG-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 526.01, ALogP 5.32, HBA 8, HBD 3, PSA 101.94, QED 0.27
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC(CO)c4ccc(F)cc4)n3)cc12
InChIKey: RASWQTYRURGDRW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 50.28 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.4, ALogP 3.61, HBA 5, HBD 3, PSA 86.72, QED 0.5
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3sncc3c2c2c1CCCC2
InChIKey: NDMBYYBIFXELDS-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 374.39, ALogP 5.13, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CC(C)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(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)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](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: FAGJOGGAOOMVGD-PCZBOVPISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1677.98
Compound (SMILES): CN1CCN(C(=O)c2ccc3nc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: MVHLSMVDLNDGHO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.55, ALogP 3.7, HBA 6, HBD 1, PSA 85.15, QED 0.5
Compound (SMILES): Cn1ncc2c(-c3cccc4c3CCN4C(=O)c3ncc(CNCCO)s3)cccc21
InChIKey: HAPRKXZLUPIOCR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 433.54, ALogP 2.98, HBA 7, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCN3CCC(O)CC3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: RSPWRJMOAGFJRS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 722.33, ALogP 6.39, HBA 8, HBD 3, PSA 110.09, QED 0.12
Compound (SMILES): COc1cc(N2CCN(CCCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1
InChIKey: POIMPOREAXYADR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 8114 nM (pChEMBL 5.090000152587891)
Descriptors: MW 866.02, ALogP 3.78, HBA 15, HBD 5, PSA 232.01, QED 0.07
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCN(C)CC1
InChIKey: HMSYSGKNOIHRNA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 488.4, ALogP 1.82, HBA 7, HBD 1, PSA 104.61, QED 0.69
Compound (SMILES): Cc1n[nH]c2ncc(-c3cncc(N[C@@H](CO)c4ccccc4)n3)cc12
InChIKey: JJEJUQGQRITNHI-KRWDZBQOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 6.57 nM (pChEMBL 8.180000305175781)
Descriptors: MW 346.39, ALogP 2.87, HBA 6, HBD 3, PSA 99.61, QED 0.51
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCO5)CO3)c2n1
InChIKey: MMZGPXHCPQQKFD-SRMJIJMDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 458.45, ALogP 1.34, HBA 10, HBD 2, PSA 117.08, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)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)C)C(=O)N2
InChIKey: LVYRPIRSEMMFEE-WVHVKVEVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1705.06
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(C)(=O)=O
InChIKey: UUHFOZOQOFQCIO-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 595.79, ALogP 5.06, HBA 7, HBD 1, PSA 96.02, QED 0.35
Compound (SMILES): CN1CCC(S(=O)(=O)c2ccc3cnc(Nc4ccc(N5CCCS5(=O)=O)cc4)cc3n2)CC1
InChIKey: QEOBTNYJSQKYHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full length human CDK5 (1 to 292 residues)/p25 expressed in baculovirus expression system using FL peptide 29 as a substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins in the presence of ATP by mobility shift assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 501.63, ALogP 2.78, HBA 8, HBD 1, PSA 112.57, QED 0.57
Compound (SMILES): COC(=O)/C=C/c1ccncc1-c1ccc2ccccc2c1
InChIKey: CLTKUUYVEZUTQF-CMDGGOBGSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 289.33, ALogP 4.09, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2cccc(Nc3ncc4c(n3)-c3sc(N)nc3CC4)c2)CC1
InChIKey: OZPGXTWXUQVREL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.53, ALogP 2.69, HBA 8, HBD 2, PSA 100.27, QED 0.67
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](CO)C(=O)O)cc2Cl)cccc1-c1cccc2c1CCN2CCCN1CCC(O)CC1
InChIKey: FKODCVGKHVQGDS-QNGWXLTQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 740.3, ALogP 5.48, HBA 10, HBD 4, PSA 151.41, QED 0.12
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2c1
InChIKey: UYUKGVMPADBCHE-CVRXJBIPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 481.35, ALogP 4.12, HBA 6, HBD 2, PSA 72.84, QED 0.53
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)SCC(=O)N5)CO3)c2n1
InChIKey: ASSSIFUQVIZHMH-LBDOCTSOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.54, ALogP 1.65, HBA 10, HBD 3, PSA 127.72, QED 0.44
Compound (SMILES): OC1CCN(Cc2ccc3snc(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)c3c2)C1
InChIKey: LERWKAOUKYUMHL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 250.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.02, ALogP 5.7, HBA 7, HBD 2, PSA 66.85, QED 0.37
Compound (SMILES): c1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIKey: UEUQOXXOKFHGKW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.42, ALogP 5.75, HBA 3, HBD 0, PSA 30.71, QED 0.42