lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: KUQYVZHZCQQSBD-XUOSYGOISA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin) using histone H1 as substrate in presence of ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 2618.24
Compound (SMILES): CCN(CC)Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)cc2c1OCC(=O)N2CC
InChIKey: LNYNSZZKFBTQRV-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 497.55, ALogP 4.76, HBA 7, HBD 1, PSA 79.82, QED 0.46
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4cccc5ccccc45)CC3)c2cc1OC
InChIKey: HVCMETJEVAIXSI-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 528.7, ALogP 5.24, HBA 8, HBD 2, PSA 74.78, QED 0.26
Compound (SMILES): Cc1cnc(Nc2cccc(NS(C)(=O)=O)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: CSZUVUVJHDHLQN-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 426.46, ALogP 3.08, HBA 8, HBD 4, PSA 142.01, QED 0.37
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)NC(=O)CO2
InChIKey: GPGUSCHJPBLYHX-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 426.46, ALogP 2.25, HBA 8, HBD 4, PSA 148.33, QED 0.49
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(nn2)OCCS3)CO1
InChIKey: RNSZEFVKVVKHGJ-UKAQWRMJSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 471.51, ALogP 1.83, HBA 10, HBD 1, PSA 100.39, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(O)/C=C/C(=O)NCC(=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: RCASBBHKRQOJHO-KZUBDXPFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1132.37
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(C)n1-2
InChIKey: YMFJMRVJWVJJAB-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 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 298.35, ALogP 2.91, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): CC(C)N1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: UBHPJEJMHASIRC-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 461.55, ALogP 3.24, HBA 7, HBD 2, PSA 86.28, QED 0.6
Compound (SMILES): COc1ccccc1-c1cccc(C(=O)NC(CN)c2cccc(O)c2)c1.Cl
InChIKey: CGNQKALRBYOUGQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 362.43, ALogP 3.5, HBA 4, HBD 3, PSA 84.58, QED 0.63
Compound (SMILES): CN(Cc1ccc(-c2cn[nH]c2)cc1)C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCNCC3)c2)C1.Cl
InChIKey: OSSREBIBTSRNHT-VQIWEWKSSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length 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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 544.7, ALogP 3.54, HBA 6, HBD 2, PSA 93.8, QED 0.45
Compound (SMILES): Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(N4CCN(CCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc(Cl)cc32)cc(C)c1F
InChIKey: AZBRWXRYNYEDKG-VWELVXIZSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VCB E3 ligase (unknown origin) assessed as binary equilibrium dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 1051.82
Compound (SMILES): CC(=O)NCCNCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1OCc1cncc(C#N)c1
InChIKey: HCXLYISGLQXKHT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 154.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 545.64, ALogP 4.63, HBA 6, HBD 2, PSA 107.35, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)COc2ccccc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: LCONEWZIXDZRKI-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 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 383.86, ALogP 2.22, HBA 6, HBD 1, PSA 90.29, QED 0.85
Compound (SMILES): Nc1ccc(CCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: ONDOLHKXQUMTRQ-HKTXSPCFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 996.27, ALogP 7.36, HBA 7, HBD 5, PSA 183.04, QED 0.04
Compound (SMILES): [N-]=[N+]=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: ZQPNUECLAVCKGX-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1002.27
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O
InChIKey: PZCKLTWSXFDLLP-GMBSWORKSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 551.42, ALogP 1.49, HBA 10, HBD 3, PSA 162.32, QED 0.33
Compound (SMILES): C#CCN(C)CC(=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: QALJIRHNCVLGTB-BCBZICCUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1086.39
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)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: GQGKFMVMGJVNPJ-COBAABHWSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1148.46
Compound (SMILES): CC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(SCC(N)CN)nc12
InChIKey: PVJWNCLAEYAMJC-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 437.58, ALogP 2.65, HBA 9, HBD 4, PSA 136.35, QED 0.23
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
InChIKey: WSTWBRPVKJXEBR-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 488.63, ALogP 3.82, HBA 9, HBD 2, PSA 101.08, QED 0.51
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: VRHMZZOLTHXZAU-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.49, ALogP 2.85, HBA 9, HBD 3, PSA 115.21, QED 0.44
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N5C[C@@H](O)[C@H](O)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: JNWGENNSMMYTDJ-ZGZNMHKISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATTC 25923 DNA gyrase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 489.46, ALogP -0.6, HBA 10, HBD 4, PSA 157.47, QED 0.38
Compound (SMILES): CC(C)(CO)NCc1ccc(S(=O)(=O)N2CCc3c(-c4ccccc4)cccc32)cc1
InChIKey: HMCVOPGVAMAYRX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.58, ALogP 3.97, HBA 4, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)nc2s1
InChIKey: XPWYQHDVNYIXSF-SJCJKPOMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 23.45 nM (pChEMBL 7.630000114440918)
Descriptors: MW 550.95, ALogP 4.12, HBA 9, HBD 3, PSA 126.72, QED 0.34
Compound (SMILES): COC(=O)[C@H]1C=C[C@@H](Nc2ncnc3c2nnn3[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)C1
InChIKey: VARKRXJNUKYOEA-YYHQMBLXSA-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 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 453.48, ALogP -0.72, HBA 12, HBD 3, PSA 184.44, QED 0.35
Compound (SMILES): Nc1ccc(-c2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1
InChIKey: NOVBPLFKRSMXOB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 329.36, ALogP 4.41, HBA 4, HBD 2, PSA 76.46, QED 0.53
Compound (SMILES): CCN1C(=O)COc2c(CN(C)CCNC)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: COXHFPQLBUVXLI-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 512.56, ALogP 3.57, HBA 8, HBD 2, PSA 91.85, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCOCC2)n1
InChIKey: LAFBYWFEZKXFIX-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 384.26, ALogP 3.87, HBA 5, HBD 1, PSA 65.38, QED 0.85
Compound (SMILES): Cc1cn(CCC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: XQRYJFBBEGHCDR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) expressed in CHO cells in presence of glutamate by Ca2+ influx assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.76, ALogP 2.55, HBA 7, HBD 0, PSA 80.91, QED 0.69
Compound (SMILES): CCN1C(=O)COc2c(CN3CCN(C(C)C)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: FCJBTZIGPFCDBX-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 552.63, ALogP 4.45, HBA 8, HBD 1, PSA 83.06, QED 0.44
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4cccc5ccccc45)CC3)c2cc1OC
InChIKey: HVCMETJEVAIXSI-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 528.7, ALogP 5.24, HBA 8, HBD 2, PSA 74.78, QED 0.26
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(nn2)OCCS3)CO1
InChIKey: RNSZEFVKVVKHGJ-UKAQWRMJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.51, ALogP 1.83, HBA 10, HBD 1, PSA 100.39, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3nccc(Sc4cnc(N5CCC(C)(N)CC5)cn4)c3Cl)nc2n1C1CCCC1
InChIKey: FCVULWLGEGJWIH-UHFFFAOYSA-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 = 442.5 nM (pChEMBL 6.349999904632568)
Descriptors: MW 607.19, ALogP 5.3, HBA 11, HBD 2, PSA 130.98, QED 0.29
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(CCc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: VNAUIRAHNMVVSZ-RUZDIDTESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 451.54, ALogP 3.63, HBA 5, HBD 1, PSA 65.9, QED 0.54
Compound (SMILES): O=C(O)/C=C/C(=O)NCC(=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: RCASBBHKRQOJHO-KZUBDXPFSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1132.37
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(C)n1-2
InChIKey: YMFJMRVJWVJJAB-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 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 298.35, ALogP 2.91, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): CC(C)N1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: UBHPJEJMHASIRC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.55, ALogP 3.24, HBA 7, HBD 2, PSA 86.28, QED 0.6
Compound (SMILES): CN(Cc1ccc(-c2cn[nH]c2)cc1)C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCNCC3)c2)C1.Cl
InChIKey: OSSREBIBTSRNHT-VQIWEWKSSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length 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: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 544.7, ALogP 3.54, HBA 6, HBD 2, PSA 93.8, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)COc2ccccc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: LCONEWZIXDZRKI-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 = 3133 nM (pChEMBL 5.5)
Descriptors: MW 383.86, ALogP 2.22, HBA 6, HBD 1, PSA 90.29, QED 0.85
Compound (SMILES): Nc1ccc(CCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: ONDOLHKXQUMTRQ-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 996.27, ALogP 7.36, HBA 7, HBD 5, PSA 183.04, QED 0.04
Compound (SMILES): [N-]=[N+]=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: ZQPNUECLAVCKGX-FYOUTLFMSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1002.27
Compound (SMILES): C#CCN(C)CC(=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: QALJIRHNCVLGTB-BCBZICCUSA-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1086.39
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)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: GQGKFMVMGJVNPJ-COBAABHWSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1148.46
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
InChIKey: WSTWBRPVKJXEBR-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 488.63, ALogP 3.82, HBA 9, HBD 2, PSA 101.08, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(Sc4cnc(N5CCC(C)(N)CC5)cn4)c(Cl)n3)nc2n1C1CCCC1
InChIKey: XZGIYLJAHKCXPG-UHFFFAOYSA-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 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 607.19, ALogP 5.3, HBA 11, HBD 2, PSA 130.98, QED 0.27
Compound (SMILES): CCC(=O)N1CCC(Cn2c(Cc3ccc(Cl)cc3)nc3cc(C)ccc32)CC1
InChIKey: KNFOCBIYILAWQH-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2R/P2X3R by cell based assay
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 409.96, ALogP 5.24, HBA 3, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)nc2s1
InChIKey: XPWYQHDVNYIXSF-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 = 59.62 nM (pChEMBL 7.21999979019165)
Descriptors: MW 550.95, ALogP 4.12, HBA 9, HBD 3, PSA 126.72, QED 0.34
Compound (SMILES): COc1ccc2ncc(F)c(C#CCN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: NVTFDVCDEYDKOF-JOCHJYFZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 485.61, ALogP 3.66, HBA 7, HBD 1, PSA 65.9, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCOCC2)n1
InChIKey: LAFBYWFEZKXFIX-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 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 384.26, ALogP 3.87, HBA 5, HBD 1, PSA 65.38, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Antagonist activity at human alpha4beta1delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(CCc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: VNAUIRAHNMVVSZ-RUZDIDTESA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 12550 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.54, ALogP 3.63, HBA 5, HBD 1, PSA 65.9, QED 0.54
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(C)n1-2
InChIKey: YMFJMRVJWVJJAB-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 298.35, ALogP 2.91, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): CC(C)N1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: UBHPJEJMHASIRC-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.55, ALogP 3.24, HBA 7, HBD 2, PSA 86.28, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4Cl)s3)cc2)CC1
InChIKey: ICKZVMJSCGSEBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.96, ALogP 4.11, HBA 7, HBD 2, PSA 74.49, QED 0.6
Compound (SMILES): COc1ccc2ncc(F)c(C#CCN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: NVTFDVCDEYDKOF-JOCHJYFZSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 485.61, ALogP 3.66, HBA 7, HBD 1, PSA 65.9, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Antagonist activity at human alpha4beta1delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C)N1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: UBHPJEJMHASIRC-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 8722 nM (pChEMBL 5.059999942779541)
Descriptors: MW 461.55, ALogP 3.24, HBA 7, HBD 2, PSA 86.28, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4Cl)s3)cc2)CC1
InChIKey: ICKZVMJSCGSEBO-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.96, ALogP 4.11, HBA 7, HBD 2, PSA 74.49, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C)N1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: UBHPJEJMHASIRC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 1959 nM (pChEMBL 5.710000038146973)
Descriptors: MW 461.55, ALogP 3.24, HBA 7, HBD 2, PSA 86.28, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4Cl)s3)cc2)CC1
InChIKey: ICKZVMJSCGSEBO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.96, ALogP 4.11, HBA 7, HBD 2, PSA 74.49, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha2beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha2beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha3beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)CCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)NO
InChIKey: FQLCLMHMOFLVSV-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 recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 734.81, ALogP 2.75, HBA 10, HBD 6, PSA 229.41, QED 0.05
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha3beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha5beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha5beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(C)n1-2
InChIKey: YMFJMRVJWVJJAB-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 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 298.35, ALogP 2.91, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(N4CCN(CCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc(Cl)cc32)cc(C)c1F
InChIKey: AZBRWXRYNYEDKG-VWELVXIZSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VCB E3 ligase (unknown origin) assessed as binary equilibrium dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 1051.82
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(C)n1-2
InChIKey: YMFJMRVJWVJJAB-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 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 298.35, ALogP 2.91, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Antagonist activity at human alpha4beta1delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(C)n1-2
InChIKey: YMFJMRVJWVJJAB-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 298.35, ALogP 2.91, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Antagonist activity at human alpha4beta1delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C)N1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: UBHPJEJMHASIRC-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 8722 nM (pChEMBL 5.059999942779541)
Descriptors: MW 461.55, ALogP 3.24, HBA 7, HBD 2, PSA 86.28, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha2beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha2beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha3beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha3beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Antagonist activity at human alpha5beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Antagonist activity at human alpha5beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccccc1NC(=O)C(F)(F)F
InChIKey: WVCGKMDKUPIXDQ-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.75, ALogP 3.07, HBA 6, HBD 2, PSA 84.73, QED 0.68
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1C(F)(F)F
InChIKey: RJSCCHMBIDTZBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 715.05 nM (pChEMBL 6.150000095367432)
Descriptors: MW 467.5, ALogP 5.07, HBA 5, HBD 1, PSA 57.28, QED 0.45
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3F)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: ZMQLMNIQYCUZLM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 790.87, ALogP 8.37, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cc5cnccc5[nH]4)cc3)cc2)n1
InChIKey: NAOYFKPOWCMSDM-WTYVLRPYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 561.65, ALogP 6.43, HBA 7, HBD 3, PSA 125.13, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NC3COC3)nc3c(C(C)C)cnn23)cc1
InChIKey: CAGQJBIABPQRCU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 129.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.47, ALogP 2.63, HBA 8, HBD 3, PSA 105.47, QED 0.56
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCC1
InChIKey: VFSNEIFJRHPMTM-NGSHPTGOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 506.6, ALogP 1.13, HBA 5, HBD 4, PSA 141.83, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(N2CC(CN3CCC(n4cc(-c5ccc(F)cc5)c5c(N)ncnc54)CC3)C2)cc1
InChIKey: QIWZRZHLLPGWLB-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 534.66, ALogP 4, HBA 8, HBD 1, PSA 97.35, QED 0.4
Compound (SMILES): Fc1ccc2c(c1)OCCC2c1c[nH]cn1
InChIKey: MANOVJFIFRKWFK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 80.89 nM (pChEMBL 7.090000152587891)
Descriptors: MW 218.23, ALogP 2.46, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): Cc1cc(C)c2c(c1)C(c1c[nH]cn1)=CCO2
InChIKey: MRPFGFXFABIHOQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 101.9 nM (pChEMBL 6.989999771118164)
Descriptors: MW 226.28, ALogP 2.85, HBA 2, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): CN1CCC(COC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)CC1
InChIKey: GGUFXFJFGJKSMI-SEAIMCLSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 748.88, ALogP 4.38, HBA 10, HBD 6, PSA 173.45, QED 0.06
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CN[C@@H](CO)C(=O)O
InChIKey: GTVRRTHRXCLDRW-QFIPXVFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 27.31 nM (pChEMBL 7.559999942779541)
Descriptors: MW 435.48, ALogP 3.42, HBA 6, HBD 3, PSA 105.09, QED 0.35
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccc(F)cc3)cc2/C1=C/c1ncc[nH]1
InChIKey: ARFFNYVERDMEJU-GDNBJRDFSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.34, ALogP 3.29, HBA 3, HBD 3, PSA 86.88, QED 0.63