lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of recombinant human His-tagged PRKACA catalytic domain expressed in Escherichia coli by Z'-LYTE assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length recombinant human His-tagged PRKCI expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant human His-tagged PRKCQ expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of full-length recombinant human PRKCZ expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of full-length recombinant human His-tagged PTK6 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human GST-tagged RAF1 Y340D/Y341D mutant expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human GST-tagged ROCK1 catalytic domain expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 (1 to 552 residues) catalytic domain expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of full-length recombinant human His-tagged RPS6KA3 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of full-length recombinant human GST-tagged RPS6KB1 catalytic domain expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human GST-tagged SGK catalytic domain expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of full-length recombinant human GST-tagged SPHK1 by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of full-length recombinant human His-tagged SRC expressed in baculovirus expression system by Adapta assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of full-length recombinant human His-tagged SRPK1 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: Inhibition of full-length recombinant human His-tagged STK22D expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length recombinant human N-terminal GST-tagged cytoplasmic SYK expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: Inhibition of recombinant human GST-tagged TAOK2 catalytic domain expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of full-length recombinant human GST-tagged TBK1 expressed in insect cells by Z'-LYTE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant human GST-tagged cytoplasmic TEK expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal GST-tagged cytoplasmic TYK2 (833 to 1187 residues) catalytic domain expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of full-length recombinant human His-tagged cytoplasmic ZAP70 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): N#Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1C1=CCCCC1
InChIKey: TVSSJSQXPQYVJM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of recombinant human PD1 (25 to 167 residues)/human PDL1 (19 to 238 residues) interaction after 40 mins by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 399.5, ALogP 4.28, HBA 6, HBD 3, PSA 93.86, QED 0.51
Compound (SMILES): Cc1nc(-c2cc(NC(=O)CC(=O)NN)ccc2NC(=O)c2cc(Br)c(Br)[nH]2)no1
InChIKey: RCYDVAAQJRSRLL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 541.16, ALogP 2.47, HBA 7, HBD 5, PSA 168.03, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: OZFPBHYXHGGURU-BSLKFNIFSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 3730.23
Compound (SMILES): Cc1ncccc1Oc1sc(C(N)=O)c2c1-c1c(cnn1C)CC2
InChIKey: IUIDISNVIBKQQL-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of Kinase tracer 236 from recombinant full-length human N-terminal GST-fused CDK8 (1 to 464 residues)/cyclin C (1 to 283 residues) expressed in baculovirus expression system after 60 mins by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 340.41, ALogP 2.84, HBA 6, HBD 1, PSA 83.03, QED 0.79
Compound (SMILES): Cl.NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(F)c(F)c3)c2)cc1-c1ccc(F)cc1
InChIKey: XCYGFHMOEJOENF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 27720 nM (pChEMBL 4.559999942779541)
Descriptors: MW 462.47, ALogP 6.03, HBA 3, HBD 2, PSA 64.35, QED 0.35
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCc3sc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1
InChIKey: JXFAWTZWNJZBCZ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 517.65, ALogP 3.3, HBA 6, HBD 2, PSA 89.95, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNC23CC4CC(C)(CC(C)(C4)C2)C3)ccc1O
InChIKey: WNFUMUQEERORCE-VQHVLOKHSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1a/GluN2A (unknown origin) expressed in Xenopus laevis oocytes at -60 mV holding potential by voltage clamp method
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 426.6, ALogP 4.65, HBA 4, HBD 3, PSA 70.59, QED 0.4
Compound (SMILES): CN(C)CC/C=C/C(=O)Nc1ccc(N2CC[C@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F
InChIKey: SXGSVRQWHVYATD-UNXSQXSZSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 584.51, ALogP 4.42, HBA 6, HBD 4, PSA 122.46, QED 0.26
Compound (SMILES): Cn1nc(NC(CN)c2ccccc2)c2cc(-c3ccccc3Cl)ccc21
InChIKey: XZDILHZITONSPY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based high throughput DNA gyrase assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.89, ALogP 5.01, HBA 4, HBD 2, PSA 55.87, QED 0.51
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(CO)CCNC3)nc12
InChIKey: AUZGEDPWRMYCLE-QFIPXVFZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CycH/MAT1 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.52, ALogP 2.85, HBA 7, HBD 4, PSA 86.51, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)ccc2Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: LZQZNFCYICMVKC-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P01106
Assay: Inhibition of His6-tagged homogeneously purified recombinant Myc bHLH-LZ domain (unknown origin)/His6-tagged Max (151 residues) (unknown origin) interaction assessed as reduction in Myc/Max/DNA ternary complex formation using fluorescently-tagged (FAM) E-Box-containing double-stranded oligonucleotide by EMSA relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.36, ALogP 4.55, HBA 7, HBD 2, PSA 131.39, QED 0.37
Compound (SMILES): Cc1ncccc1Oc1sc(C(N)=O)c2c1-c1c(cnn1C)CC2
InChIKey: IUIDISNVIBKQQL-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of Kinase tracer 236 from GST-fused CDK19/cyclin C (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 340.41, ALogP 2.84, HBA 6, HBD 1, PSA 83.03, QED 0.79
Compound (SMILES): C[C@@H](Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FKFBPBIKLNMVHO-OAHLLOKOSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3/NCOR2 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.42, ALogP 4.69, HBA 3, HBD 3, PSA 67.15, QED 0.59
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(CO)CCNC3)nc12
InChIKey: AUZGEDPWRMYCLE-QFIPXVFZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cycE1 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.52, ALogP 2.85, HBA 7, HBD 4, PSA 86.51, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: BTIIUKSFWMYFNV-UHFFFAOYSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 510.52, ALogP 4.06, HBA 7, HBD 2, PSA 102.93, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: BTIIUKSFWMYFNV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed in baculovirus expression system using biotin-labelled Ttds-YISPLKSPYKISEG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 25 mins presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 510.52, ALogP 4.06, HBA 7, HBD 2, PSA 102.93, QED 0.4
Compound (SMILES): CCC(c1ccccc1)N(C)c1ccc(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: ORTXFBYCNLCMDW-UHFFFAOYSA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.98, ALogP 5.18, HBA 5, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of full-length recombinant human GST and His-tagged AMPK alpha1/beta1/gamma1 expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full-length recombinant human GST and His-tagged CDK5/P25 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full-length recombinant human His-tagged CDK9/cyclin T1 expressed in baculovirus expression system by Adapta assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full-length recombinant human His-tagged PIK3P110D/P85A expressed in baculovirus expression system by Adapta assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(CO)CCNC3)nc12
InChIKey: AUZGEDPWRMYCLE-QFIPXVFZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/CycH/MAT1 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.52, ALogP 2.85, HBA 7, HBD 4, PSA 86.51, QED 0.47
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of full-length recombinant human GST and His-tagged AMPK alpha1/beta1/gamma1 expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): O=C(CN(Cc1ccc(-c2ccccc2)cc1)Cc1cccc(C(=O)O)c1)NO
InChIKey: JPFWPOAASKFDDU-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.44, ALogP 3.56, HBA 4, HBD 3, PSA 89.87, QED 0.4
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\[C@H](C)/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: SKCZBQSPGJHKOX-OCJZLHTRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): Nc1ccc2nsnc2c1
InChIKey: JRJPKRSKPOCUEV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 39130 nM (pChEMBL 4.409999847412109)
Descriptors: MW 151.19, ALogP 1.27, HBA 4, HBD 1, PSA 51.8, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)Nc2cnn(-c3ccc(C)cc3)c2)cc1OC
InChIKey: XCEUUSPWEPDPKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 351.41, ALogP 3.38, HBA 5, HBD 1, PSA 65.38, QED 0.74
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(Br)ccc2N1C(C)=O
InChIKey: YRENEJOIDBVWLH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.29, ALogP 4.6, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CSc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: KSODUSBOZVEUQK-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as [3H]-inositol phosphate accumulation measured after 90 mins by anion exchange chromatographic method
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 514.24, ALogP -1.07, HBA 13, HBD 6, PSA 244.4, QED 0.13
Compound (SMILES): COc1ccc(CCCCCCCc2ccc(O)cc2)cc1OC
InChIKey: OHZGDEBISOBPKP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q9JM51
Assay: Inhibition of mPGES1 in mouse 3T3L1 cells assessed as reduction in PGE2 production after 1 hr by ELISA
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 328.45, ALogP 5.15, HBA 3, HBD 1, PSA 38.69, QED 0.61
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccc(Br)cc2)CC1)c1ccccc1
InChIKey: SYLPLDIFJUXTNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 3187 nM (pChEMBL 5.5)
Descriptors: MW 439.38, ALogP 3.27, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): c1ccc2c(NCCCCCC[Se][Se]CCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: BOTNTWZLTLBAIF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 720.77
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(-c2cccs2)cc1
InChIKey: HVFLMSZNLZOPNZ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.82, ALogP 5.02, HBA 3, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): CNC(=O)c1cncc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: XHVPXAXIOGEDCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 426.49, ALogP 3.76, HBA 6, HBD 1, PSA 80.49, QED 0.55
Compound (SMILES): C[C@H](Oc1cccc(F)c1F)C(=O)Nc1ccc2oc(-c3ccc(O)cc3)nc2c1
InChIKey: AXUPMHOERPXXSQ-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.38, ALogP 4.88, HBA 5, HBD 2, PSA 84.59, QED 0.49
Compound (SMILES): CCc1c(C)c(C(=O)NCc2ccccc2OCC(C)C)n(C)c1Cl
InChIKey: VUSQFZQVUHQGGJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 362.9, ALogP 4.51, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: ZGACJRITTJMLJD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 637.22, ALogP 7.93, HBA 6, HBD 2, PSA 85.25, QED 0.13
Compound (SMILES): O=C1Nc2cc3c(c(Cc4ccccc4)c2OC1c1ccccc1)OCO3
InChIKey: FHTMMMNYZACVKX-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.38, ALogP 4.08, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(Cl)c(-c4ccc(OCCOC)cc4C)c3c2)cc1
InChIKey: HBZJNEIAOHUMMA-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 573.12, ALogP 7, HBA 7, HBD 1, PSA 82.15, QED 0.14
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: VMJXRWMYHUEWPT-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 27410 nM (pChEMBL 4.559999942779541)
Descriptors: MW 314.36, ALogP 2.49, HBA 3, HBD 1, PSA 43.78, QED 0.95
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)NC(=O)CN3S(C)(=O)=O
InChIKey: QVYDSTSPZGBXPN-NSHDSACASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.47, ALogP 2.56, HBA 5, HBD 2, PSA 108.72, QED 0.64
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2ccnc(CN3CCC3)c2)cc1F
InChIKey: MAYGSDYVUPPWIX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells by automated patchXpress electrophysiology method
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 565.48, ALogP 6.45, HBA 7, HBD 1, PSA 84.42, QED 0.26
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3c(F)cc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: XWWGQKZEWGNOAE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 496.54, ALogP 3.45, HBA 5, HBD 0, PSA 94.37, QED 0.55
Compound (SMILES): CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)NC(=O)OC(C)C)s1
InChIKey: GBKSJGHKSZVXAI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 461.61, ALogP 4.68, HBA 7, HBD 1, PSA 90.29, QED 0.53
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3nc[nH]c3n2)C[C@H]1F
InChIKey: CSAIINNXPJUNPK-NXEZZACHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.41, ALogP 0.67, HBA 9, HBD 3, PSA 125.88, QED 0.51
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc2c(c1)CCCC2
InChIKey: UWCOUBGRFHQYRP-HKOYGPOVSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant full length EPAC2 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.26, ALogP 5.05, HBA 4, HBD 1, PSA 65.25, QED 0.46
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccccc4)cc(Cl)cc32)cc(C)c1F
InChIKey: UFIACYYRVQTXGN-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S1 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 448.97, ALogP 5.57, HBA 4, HBD 1, PSA 33.09, QED 0.44
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(c2ccccn2)CC3)c1
InChIKey: VLZGQZMNYQBDLX-NRFANRHFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 599.71, ALogP 5.41, HBA 9, HBD 1, PSA 106.12, QED 0.26
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4)ccc3OCC)nn12
InChIKey: OHUQSMQMNUAQHM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 461.52, ALogP 3.45, HBA 7, HBD 3, PSA 121.61, QED 0.27
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)N(c2ccnc(N4CCOCC4)n2)C(=O)C3(C)C)cn1
InChIKey: PTBUXRUQTQKMPV-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIM1
Assay: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.49, ALogP 3.03, HBA 7, HBD 0, PSA 84.34, QED 0.65
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)C2CCN(S(C)(=O)=O)CC2)n1
InChIKey: SCCBWYVZTGKRBL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): NCCNc1nccc(N2CCCCCC2)n1
InChIKey: JCUKFHHQQDCCBU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of SDF-1 binding to CXCR4 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 235.33, ALogP 1.23, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1C[C@@]1(C(=O)NCc1ccccc1)c1ccccc1
InChIKey: VJQFYEQXDIOFEK-NPYGKZQNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 480.65, ALogP 5.19, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(CN(C)C)c(C(F)(F)F)c2)c(F)c1
InChIKey: KHAIGKZESPRVDY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 491.49, ALogP 4.84, HBA 4, HBD 2, PSA 74.43, QED 0.44
Compound (SMILES): C=CS(=O)(=O)N1CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIKey: NBQFDYMBHFXBAY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 511.6, ALogP 0.69, HBA 7, HBD 0, PSA 111.2, QED 0.58
Compound (SMILES): CC(C)c1ccc(Cc2nnc(-c3ccn(Cc4ccc(F)c(F)c4)n3)[nH]2)cc1
InChIKey: NTXMDWIHQBXDSP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 393.44, ALogP 4.71, HBA 4, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1ccn(CCC(=O)O)n1
InChIKey: WLQYRNJPPJMNEU-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 382.3, ALogP 2.3, HBA 6, HBD 2, PSA 112.37, QED 0.68
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCC(=O)N1CCNCC1
InChIKey: CWZCSGSKLRWZIA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 446.58, ALogP 1.39, HBA 7, HBD 3, PSA 92.68, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4C)cccn23)cc1.Cl
InChIKey: BXBVPBYAQLMYRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 400.48, ALogP 5.37, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): Cc1csc(NC(=O)c2cc(C(C)c3cncnc3)cc3cccnc23)n1
InChIKey: ZWPZCBGYUSAISS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 375.46, ALogP 4.19, HBA 6, HBD 1, PSA 80.66, QED 0.58
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c(F)c(-c3ccc(F)cc3)ccc12
InChIKey: ZUQLLUKYIUOIIZ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.3, ALogP 3.83, HBA 2, HBD 3, PSA 90.39, QED 0.66
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)NCc1cnccn1
InChIKey: NRZOWTVGDWUZQW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 65920 nM (pChEMBL 4.179999828338623)
Descriptors: MW 305.34, ALogP 1.95, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCOCCOc2c(C)cccc2C)CC1.Cl
InChIKey: NUBMGKAYXIYCOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHOK1 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.52, ALogP 3.53, HBA 5, HBD 0, PSA 34.17, QED 0.62
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3ccccc3)ccc12
InChIKey: RIHFHHINQBTKCB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 3.47, HBA 4, HBD 1, PSA 59, QED 0.85
Compound (SMILES): C#Cc1cccc2[nH]c(C)c(CC(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)c12
InChIKey: KALFBLVRZCDEML-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.5, ALogP 3.98, HBA 5, HBD 2, PSA 89.01, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NS(C)(=O)=O)cc2)cc1
InChIKey: WTZGAELXZHNOTN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 459.55, ALogP 2.81, HBA 6, HBD 1, PSA 106.61, QED 0.58
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1F
InChIKey: YESMPPOFBZMNNV-DNGCBJQESA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A catalytic domain (580 to 919 residues) expressed in Escherichia coli BL21 (Codonplus) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 483.93, ALogP 4.1, HBA 8, HBD 1, PSA 97.31, QED 0.38
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCN(C)C)C2)c1
InChIKey: WCDPSRJZKOXEJJ-KZQYXEPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 541.71, ALogP 4.96, HBA 5, HBD 2, PSA 82.11, QED 0.37
Compound (SMILES): O=C(NC1CCCCC1)OCc1cn(Cc2ccccc2)nn1
InChIKey: SCCLTNRIIKWYFD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain FAAH preincubated for 10 mins followed by [3H]-anandamide substrate addition after 30 mins by liquid scintillation counting method
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 314.39, ALogP 2.89, HBA 5, HBD 1, PSA 69.04, QED 0.92
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
InChIKey: JTSYEFFXDXXYAL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45 mins by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 493.83, ALogP 3.89, HBA 5, HBD 2, PSA 77.15, QED 0.58
Compound (SMILES): O=C1C=Cc2ccc3ccccc3c2C1=O
InChIKey: NKGGYWQZHFAHRK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 208.22, ALogP 2.62, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccccc3NC(=O)[C@H]2Cc2ccc(Cl)c(Cl)c2)cc1
InChIKey: OHGZCAVATPTWID-OAQYLSRUSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 469.32, ALogP 4.9, HBA 3, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): c1ccc2c(c1)nc1n2C[C@]2(CN3CCC2CC3)O1
InChIKey: SVWIWEJABCYSCI-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins prior to 5-HT addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 255.32, ALogP 1.89, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): CCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O
InChIKey: OBXOTRNPBOZHNG-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 430.5, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): CC1(NCc2cc3ccccc3s2)COC1
InChIKey: JLQODSQAZYJASU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb80-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 233.34, ALogP 2.78, HBA 3, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(CC(O)c2ccc(-c3ccncc3)cc2)c([N+](=O)[O-])c1
InChIKey: KDXHAEBKKQBDPC-UHFFFAOYSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 468.44, ALogP 5.35, HBA 6, HBD 1, PSA 94.08, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CC(F)(F)C2)ccc1F
InChIKey: NTLMMHADDCGYAL-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepAD38 cells assessed as reduction in tetracycline-induced cccDNA formation by measuring reduction in HBe antigen secretion after 14 days by ELISA
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.33, ALogP 3, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1
InChIKey: NBZFRTJWEIHFPF-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 550.55, ALogP 5.42, HBA 7, HBD 2, PSA 108.28, QED 0.34
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)CCC2CCCC2)CC1
InChIKey: OKRWRZHPSNRHIC-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 720.91, ALogP 7.12, HBA 9, HBD 1, PSA 93.32, QED 0.18