lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCO5)n[nH]3)cc2)CC1
InChIKey: OKFAZZUSWJWRJN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 1.336 nM (pChEMBL 8.869999885559082)
Descriptors: MW 419.49, ALogP 3.56, HBA 6, HBD 3, PSA 91.51, QED 0.59
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ccnc(N)c3Cl)c(F)c1)c(C)n2C
InChIKey: WBGKNJMCVWIKLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.93, ALogP 5.22, HBA 6, HBD 2, PSA 99.24, QED 0.41
Compound (SMILES): CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4)Cn4nnnc4-5)C[C@H]3F)C2=O)COC1=O
InChIKey: JRIWLLOBCGOEOS-HXIJRHRVSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK1 expressed in HEK293 cells by Tl+ flux assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 468.49, ALogP 0.83, HBA 9, HBD 1, PSA 113.68, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)(C)C)C(C)C
InChIKey: FNSWFBIRYBNLPJ-POGHTSQBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 2392.84
Compound (SMILES): CC(C)(C)Nc1cc(-c2ccncc2)nc2cnccc12
InChIKey: OLUIHIBCEWNDET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 278.36, ALogP 3.9, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): O=C(CCCCn1ccnc1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1
InChIKey: HEZMIBYFHMDJNE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin in healthy human plasma assessed as reduction in LPA level after 3 hrs by mass spectrometric analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 416.53, ALogP 3.01, HBA 6, HBD 1, PSA 75.94, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-c3ccccc3)cc2)n(C2CCCCC2)n1
InChIKey: BLTLZUGICACQHK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1825 nM (pChEMBL 5.739999771118164)
Descriptors: MW 373.5, ALogP 5.54, HBA 3, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N4CCC[C@H](C(=O)N5CCN(C)CC5)C4)c3c2)cn1
InChIKey: DZQVHAFGMMDEPH-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 446.56, ALogP 2.69, HBA 7, HBD 0, PSA 74.69, QED 0.61
Compound (SMILES): O=C(C1CCN(c2ccccn2)CC1)N1N=CC[C@H]1c1ccccc1
InChIKey: HSVTYNXDZSJJGW-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 334.42, ALogP 3.26, HBA 4, HBD 0, PSA 48.8, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CS)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KEXWSHQLPIJQAA-DEUZVQJMSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 2017.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O
InChIKey: VAOAZDOIIIEPGZ-JCYZGBPUSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate after 30 mins by fluorophotometric method
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 1576.88
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cnn(-c3ccccc3)c2C)c(=O)[nH]1
InChIKey: LLWAEAQGDHLXKV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 336.4, ALogP 2.42, HBA 4, HBD 2, PSA 79.78, QED 0.77
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(I)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: GDKPDNHXUQZPOR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 620.47, ALogP 2.61, HBA 7, HBD 2, PSA 124.16, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: OQNRYQMRIGYPGK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 340.43, ALogP 1.98, HBA 5, HBD 1, PSA 61.46, QED 0.93
Compound (SMILES): O=C(CCCCCCCNC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)NO
InChIKey: IUQBJPLGIIVXFD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length HDAC2 expressed in baculovirus expression system using Boc-l-Lys(Ac)-AMC as substrate preincubated up to 24 hrs and measured after 60 mins by fluorescence assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 442.54, ALogP 4.56, HBA 6, HBD 5, PSA 118.89, QED 0.18
Compound (SMILES): CC[C@](O)(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@](O)(CC)c3ccccc3)s2)s1)c1ccccc1
InChIKey: OLJCRCQTPILEMB-VSGBNLITSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Recombinant Enzyme Assay: No preinc (Column 4).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 580.74, ALogP 4.43, HBA 10, HBD 4, PSA 150.22, QED 0.17
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Br)cc2)n1
InChIKey: YBYDTCHBESPUCE-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 189.41 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.39, ALogP 5.11, HBA 7, HBD 0, PSA 62.46, QED 0.24
Compound (SMILES): O=c1ccc2c(C(O)CNCCCc3ccc(-c4ccccc4)cc3)ccc(O)c2[nH]1
InChIKey: OLKAFTZNOGTZBI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 0.1318 nM (pChEMBL 9.880000114440918)
Descriptors: MW 414.51, ALogP 4.16, HBA 4, HBD 4, PSA 85.35, QED 0.33
Compound (SMILES): COc1c(Cl)ccc2c(=O)c3ccc(C(C)(C)C)cc3n(CC(=O)O)c12
InChIKey: NTQTUCAAZNOLPM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Displacement of [3H]-cGAMP from mouse STING by filtration binding assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.84, ALogP 4.2, HBA 4, HBD 1, PSA 68.53, QED 0.7
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(C)c5)c4F)nn3)cc12
InChIKey: AWNCDMZXFFDAEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 497.49, ALogP 3.6, HBA 8, HBD 2, PSA 127.68, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: QNUBHBFHEBBGHJ-VRILYXGDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 2480.88
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: WTBBQBQOQODKQU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B receptor expressed in HEK293 cells co-expressing NR1 subunit assessed as reduction in glutamic acid/glycine-induced calcium ion influx by fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 434.37, ALogP 2.43, HBA 5, HBD 2, PSA 98.65, QED 0.6
Compound (SMILES): BP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(B)(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O1)[C@@H]2O
InChIKey: REKGSTHKDVHBIB-FBFDAKJPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells in presence of PFO by IFN reporter gene assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 666.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C)C(=O)O
InChIKey: AXQAJAKTGAQSNG-MXGZSICKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-URP or human [125I[-urotensin-2 from human urotensin 2 receptor expressed in HEK293 or CHOK1 cells after 2 hrs by gamma-counting assay
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 1075.28
Compound (SMILES): O=C(NCc1ccncn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: RCVPXWSOKBCANY-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 393.48, ALogP 2.07, HBA 7, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1
InChIKey: VUAVDEYXWUMLNC-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.57, ALogP 4.41, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): COc1cccc(OC)c1-c1cccc(Nc2cc(=O)n(O)c(=O)[nH]2)c1
InChIKey: RLSSIMDTXVXYRT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 355.35, ALogP 2.2, HBA 7, HBD 3, PSA 105.58, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccccc3)n2)c(OC)cc1N1CCC(C(N)=O)CC1
InChIKey: FQQIBHZUSATOSF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 180.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 515.57, ALogP 3.31, HBA 8, HBD 4, PSA 151.57, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)Nc1ccccc1C(=O)O
InChIKey: ULJYMNHMDLMTMC-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.18, ALogP 3.8, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCNC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O
InChIKey: GNTBQOIXPDGMJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 685.79, ALogP 0.09, HBA 11, HBD 7, PSA 230.05, QED 0.07
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@H](C)N)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: RKUKXSGMJKPRJO-YQYXAGEFSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.57, ALogP 5.19, HBA 3, HBD 1, PSA 59.22, QED 0.55
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: UYKRYTABMQHLSV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of MRS4174 binding to mouse P2Y14R expressed in HEK293 cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 492.5, ALogP 5.79, HBA 5, HBD 2, PSA 80.04, QED 0.37
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(F)cc1
InChIKey: CVJMUMOSXWYGMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 377.4, ALogP 2.11, HBA 5, HBD 1, PSA 102.06, QED 0.88
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(C1CCCCC1)CN=C2NC1CCN(C(C)C)CC1
InChIKey: CEYUGMZUIYBLTQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Binding affinity to human His-tagged G9a expressed in Escherichia coli Rosetta (DE3) after 30 mins by MST binding assay
Measurement: Kd = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 523.77, ALogP 5.44, HBA 7, HBD 1, PSA 61.69, QED 0.44
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Br)cc4)cc3)c12
InChIKey: GFJXEPLYKXJYHL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 94840 nM (pChEMBL 4.019999980926514)
Descriptors: MW 478.35, ALogP 3.73, HBA 4, HBD 4, PSA 112.9, QED 0.32
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(Cl)cc3)cccc21
InChIKey: UQPXWVLDBXSRJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 327.88, ALogP 4.84, HBA 2, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCCC(NCc2ccccc2)CC1
InChIKey: CDGFWVWZPIOXIK-UHFFFAOYSA-N
Target: Gastrotropin (SINGLE PROTEIN), Homo sapiens
UniProt: P51161
Assay: Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP6 expressed in Escherichia coli NEB cells by surface plasmon resonance method
Measurement: Kd = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 282.41, ALogP 1.59, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C(O)c1cc(F)cc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1
InChIKey: NPUGEEUFWHZEFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.37, ALogP 4.85, HBA 3, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): CCC(=O)Nc1nnc(N2CCC(Oc3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1
InChIKey: UMCWGKIMDJUTMJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 473.58, ALogP 2.97, HBA 10, HBD 2, PSA 122.23, QED 0.51
Compound (SMILES): CCOc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: GMIZJSJFNDLUOV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 332.4, ALogP 4.08, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): Nc1nonc1/C(=N/O)N[C@H]1Cc2ccccc21
InChIKey: OFIMOHDSAAYGBN-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells stimulated with IFNgamma using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 245.24, ALogP 0.67, HBA 6, HBD 3, PSA 109.56, QED 0.31
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XLCQCLZRXCTVSS-AWPBVRHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 2843.49
Compound (SMILES): C=CC(=O)NCCN(C)c1ccc(C(F)(F)F)c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: FTOWJFUJOYDBBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 482.46, ALogP 3.49, HBA 4, HBD 3, PSA 94.3, QED 0.36
Compound (SMILES): CON(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2OC(=O)N(C)OC)c1
InChIKey: AQLMMTAPNXATMS-OUKQBFOZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 414.41, ALogP 3.57, HBA 7, HBD 0, PSA 94.61, QED 0.39
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
InChIKey: NUHZHQQSDOJFDC-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by absence of doxycycline by MTT assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 314.73, ALogP 3.77, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@H](C)C(=O)N4CCOCC4)ncnc3n2C)c1C
InChIKey: FCVYQXINZPUIGX-GFCCVEGCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.47, ALogP 1.21, HBA 9, HBD 1, PSA 102.99, QED 0.69
Compound (SMILES): Oc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MMNQEFJTQDLXSH-XSFVSMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 294.4, ALogP 3.48, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)NN)CC1=O
InChIKey: QKRANWMIHBZHSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 326.38, ALogP -0.71, HBA 5, HBD 3, PSA 135.59, QED 0.38
Compound (SMILES): CN(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2OC(=O)N(C)C)c1
InChIKey: LCPCXORRDYBCGA-OUKQBFOZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 382.42, ALogP 3.7, HBA 5, HBD 0, PSA 76.15, QED 0.58
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OCc3ccccc3)nc2N1C1CCCC1
InChIKey: FUNAYLLIFYNRND-HHHXNRCGSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 1796.9 nM (pChEMBL 5.75)
Descriptors: MW 568.72, ALogP 5.98, HBA 7, HBD 2, PSA 99.69, QED 0.33
Compound (SMILES): NCCCNC(=O)c1cc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc2[nH]1
InChIKey: NEFMYAUTOXJRLT-DEOSSOPVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as reduction in viability incubated for 3 days by CyQUANT Direct Cell proliferation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.95, ALogP 1.82, HBA 5, HBD 5, PSA 140.55, QED 0.24
Compound (SMILES): C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)OC[C@@H]2C1
InChIKey: WVMYEIUNCJOMQJ-HNNXBMFYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by preventing recognition between KRAS G12C mutant and Ras binding domain of N-terminal Avi/GST-tagged Raf-1 (51 to 149 residues) preincubated for 4 hrs followed by SOS1 and GTPgammaS addition by FRET assay
Measurement: IC50 = 8857 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.94, ALogP 4.34, HBA 5, HBD 1, PSA 74.35, QED 0.45
Compound (SMILES): CCCCC(C(=O)Nc1ccc(Cl)cc1)n1nc(C)cc(Cc2ccccc2OC)c1=O
InChIKey: WAYQJMZLTQEUPE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.97, ALogP 5.17, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1
InChIKey: PAKGLIDSBPIWCA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 515.54, ALogP 4.15, HBA 6, HBD 2, PSA 110.26, QED 0.38
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)C1CCCCC1
InChIKey: ADZJIEUIYRWVJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 481.43, ALogP 2.73, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1ccc(C2=NN(C3CN(c4ncnc5ccsc45)C3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: OTBLMOBBDWRQQX-ZWKOTPCHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 475.57, ALogP 3.73, HBA 8, HBD 0, PSA 80.15, QED 0.52
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(NCc4cccnc4)nc3)c(O)cc2Br)C1=O
InChIKey: RXURIBFHCOXIAA-SWNXQHNESA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 528.39, ALogP 4.2, HBA 9, HBD 2, PSA 117.54, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(-c3cccc(Br)c3)c(C#N)c(N)n2)cc1
InChIKey: VRGKDTFQDYCZFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 380.25, ALogP 4.64, HBA 4, HBD 1, PSA 71.93, QED 0.72
Compound (SMILES): COc1cc(N(CC2CC2)c2ccc(Cl)c3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: GAJVRXZWMXIAIF-OALUTQOASA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in zymosan-stimulated human PBMC assessed as inhibition of LTC4 production preincubated for 45 mins followed by zymosan stimulation and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 9.41 nM (pChEMBL 8.029999732971191)
Descriptors: MW 450.92, ALogP 5.35, HBA 5, HBD 1, PSA 79.73, QED 0.47
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3F)cn(C)c(=O)c2[nH]1
InChIKey: CMCPHDRIQLBEGG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.58, ALogP 4.32, HBA 6, HBD 2, PSA 110.26, QED 0.38
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ACDCYCJFOFUBMM-CMFWCFCVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 2845.43
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(C)CCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: OPRGODKFTJAISW-FMQUCBEESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) in MDCK-MDR1 assessed as inhibtion of hoechst 33342 transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 627.78, ALogP 7.7, HBA 8, HBD 0, PSA 83.53, QED 0.05
Compound (SMILES): CC1NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)C1=O
InChIKey: XGSZBYDXXITCLF-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.87, ALogP 1, HBA 5, HBD 2, PSA 115.89, QED 0.7
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)NC(C)c3ccccc3)CC2)n1
InChIKey: FNHKUHMKWHDZML-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 359.47, ALogP 4.23, HBA 2, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): COc1ccc2c(n1)CCN(C(C)=O)C2C(=O)Nc1ccc(OCc2ccccc2Cl)cc1
InChIKey: SBLXUTDYBJYLLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at His-tagged human RORgammaT assessed as induction of biotinylated SRC-1 peptide recruitment after 1 hr by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.94, ALogP 4.41, HBA 5, HBD 1, PSA 80.76, QED 0.58
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3cc(Nc4cnccn4)ncc3C(N)=O)CC2)nc1
InChIKey: AHKJLHKIXKMIAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 415.46, ALogP 2.06, HBA 9, HBD 3, PSA 145.74, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(Cc1ccc(F)cc1)cn2CCCCCCC(=O)NO
InChIKey: RQYNXNGSTYGHRK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 463.55, ALogP 6.1, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): CC(C)CC(NC(=O)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1)C(=O)N(C)N(C)C#N
InChIKey: MKAMNFYJFXAVNX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S expressed in Escherichia coli
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 456.57, ALogP 2.69, HBA 6, HBD 1, PSA 110.58, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1Cl
InChIKey: MNVVTDMXTCLNGL-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.98, ALogP 4.75, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): O=C1COc2ccc(-c3ccc(O)cc3)cc2N1
InChIKey: SXIKJXXVQJVRAR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 241.25, ALogP 2.39, HBA 3, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: KRYZOVLAJZECOT-ALNXNBDASA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1905.22
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCN4CCCC4C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: KPUYUWAXSWCZMI-FPSALIRRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Fluorescence Polarization Assay: Expression and purification of the BRD4(I) recognition domain: colonies of newly transformed plasmid DNA from E. coli BL21(DE3)-condon plus-RIL cells were cultivated in 50 mL of Terrific Broth medium containing 50 μg/mL kanamycin and 34 μg/mL chloramphenicol at 37° C. overnight (starting culture). The starting culture was then diluted 100-fold in 1 L of fresh TB medium and the cells were grown at 37° C. to an optical density of about 0.8 at  and then the temperature was lowered to 16° C. When the system was equilibrated at 16° C., the optical density at  was approximately 1.2, and protein expression was induced with 0.2 mmol of isopropyl-β-D-thiogalactopyranoside (IPTG) overnight at 16° C. Bacteria were harvested by centrifugation (4000×g, 20 minutes, 4° C.) and stored as a pellet at −80° C. The cells expressing His 6-tagged protein was resuspend in lysis buffer [50 mmol 4-hydroxyethylpiperazineethanesulfonic acid (HEPES), 25° C., pH 7.5, 500 mmol NaCl, 10 mmol imidazole, 5% glycerol and freshly added 0.5 mmol of tris(2-carboxyethyl)phosphine hydrochloride (TCEP) and 1 mmol of phenylmethanesulfonyl fluoride (PMSF)] and lysed at 4° C. using JN 3000PLUS high pressure homogenizer (JNBIO-Guangzhou, China). The lysate was clarified by centrifugation (12,000×g for 1 hour at 4° C.) and applied to a nickel-nitriloacetate agarose column. The column was washed once with 50 mL of wash buffer containing 30 mmol of imidazole. The protein was eluted using imidazole in an elution buffer in a stepwise elution (100-250 mmol imidazole in 50 mmol HEPES, 25° C., pH 7.5, 500 mmol NaCl, 5% glycerol). All fractions were collected and monitored by SDS-polyacrylamide gel electrophoresis (Bio-Rad Criterion TM Precast Gels, 4-12% Bis-Tris, 1.0 mm, from Bio-Rad, CA). After 1 mmol of dithiothreitol (DTT) was added, the eluted proteins were treated with tobacco plaque virus (TEV) protease overnight at 4° C. to remove the His6 tag. The protein was concentrated and further purified by size exclusion chromatography on a Superdex 75 16/60 HiLoad gel filtration column. The samples were monitored by SDS-polyacrylamide gel electrophoresis and concentrated to 8-10 mg/mL with gel filtration buffer, 10 mmol Hepes pH 7.5, 500 mM NaCl, 1 mmol DTT, and used for protein binding assays and crystallization.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 553.71, ALogP 4.28, HBA 7, HBD 0, PSA 77.81, QED 0.48
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(C5CC5)c4n3)ccc2C2(CC2)C1
InChIKey: CYHVHTLYJWSDLN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 in human NCI-H1299 cells assessed as reduction in Cdc2 phosphorylation at Tyr15 residue measured after 6 hrs by ELISA
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 518.45, ALogP 6.32, HBA 6, HBD 1, PSA 63.05, QED 0.34
Compound (SMILES): O=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: OWZNLIDYKYZVFB-OQKWZONESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 449.92, ALogP 2.15, HBA 6, HBD 2, PSA 108.3, QED 0.7
Compound (SMILES): CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
InChIKey: VPIZCATWBQGZCY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 16960 nM (pChEMBL 4.769999980926514)
Descriptors: MW 315.37, ALogP 2.61, HBA 3, HBD 2, PSA 50.94, QED 0.85
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CCCC5)noc4c3)n[nH]c2n1
InChIKey: YBYJCNBWSAQMHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 320.36, ALogP 3.9, HBA 6, HBD 2, PSA 92.52, QED 0.59
Compound (SMILES): Cc1nc(-c2ccccc2)oc1COc1ccc(OCC(=O)O)c(F)c1
InChIKey: QTIRSJUIMIHYLE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 357.34, ALogP 3.83, HBA 5, HBD 1, PSA 81.79, QED 0.69
Compound (SMILES): COc1ccc([C@H]2C[C@@H](Nc3nc4cc[nH]c4c(=O)n3C)CN(C)C2)cc1
InChIKey: ZMRCUARHLNGBGM-LSDHHAIUSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 367.45, ALogP 2.17, HBA 6, HBD 2, PSA 75.18, QED 0.74
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UCYIAMRYKDQNQJ-DNMBGJDJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 2844.49
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: ABFKXWAFYUBSPG-ZBHXJECTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1819.15
Compound (SMILES): COc1c(C(=O)CCC2CCN(CC3CCCCC3)CC2)ccc2[nH]ccc12
InChIKey: DZXRSFAKIAKMMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min time interval for 10 mins by Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 382.55, ALogP 5.43, HBA 3, HBD 1, PSA 45.33, QED 0.65
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1nc2c(c(-c3cn(C)c4ccc(F)cc34)n1)CSCC2
InChIKey: CTYMHZHFCDMGON-FLIBITNWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using biotin as substrate in presence of ATP by mobility shift assay based ELISA
Measurement: IC50 = 1689 nM (pChEMBL 5.769999980926514)
Descriptors: MW 631.82, ALogP 6.46, HBA 9, HBD 2, PSA 87.55, QED 0.18
Compound (SMILES): COC(=O)c1cscc1-c1ccc(C(=O)N2CCOCC2)o1
InChIKey: ABPLYGSLQBCCGB-UHFFFAOYSA-N
Target: Gastrotropin (SINGLE PROTEIN), Homo sapiens
UniProt: P51161
Assay: Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP6 expressed in Escherichia coli NEB cells by surface plasmon resonance method
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 321.35, ALogP 2.27, HBA 6, HBD 0, PSA 68.98, QED 0.81
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3(C(F)(F)F)CC3)c2)[nH]1
InChIKey: MSZDCVYTMBDQJG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 5.28, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: WOVCBURLFNDFID-OUCSHCIASA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of GST-tagged human ROS cytoplasmic domain (1883 to 2347 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 467.62, ALogP 2.91, HBA 8, HBD 4, PSA 119.64, QED 0.49
Compound (SMILES): Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1CC(=O)O
InChIKey: OEOAAVRNUOTLAC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at Gal4-LBD fused RXRbeta (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 338.49, ALogP 5.88, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2nc(-c3ccc(S(N)(=O)=O)cc3)no2)cc1
InChIKey: FXFZYRWPWIGSQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 326.34, ALogP 1.92, HBA 6, HBD 1, PSA 122.87, QED 0.78
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4ccc5nn(C)cc5c4)ncn3)c2)cc1
InChIKey: PZCJVFWKOFSFBK-VMPITWQZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 546.64, ALogP 5.08, HBA 8, HBD 3, PSA 117.07, QED 0.22
Compound (SMILES): COc1ccc(Cn2c(=O)n(C)c3c4cc(-c5cnc6ccccc6c5)ccc4ncc32)cc1
InChIKey: HVYJBSUHDFURHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as reduction in p70S6K phosphorylation
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 446.51, ALogP 5.16, HBA 6, HBD 0, PSA 61.94, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCCl
InChIKey: MLGWYENUTJPYQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 491, ALogP 5.19, HBA 7, HBD 2, PSA 84.31, QED 0.25