lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1cc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)ccc1C(F)(F)F
InChIKey: FJKKHGDOBTXQCX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.52, ALogP 4.76, HBA 6, HBD 2, PSA 89.07, QED 0.42
Compound (SMILES): COc1ccccc1-c1c2n(c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(F)cc45)C3)c1=O)CCCC2
InChIKey: UTIVZIPVLJDFEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 544.67, ALogP 5.3, HBA 6, HBD 1, PSA 72.26, QED 0.31
Compound (SMILES): CCCCCc1ccc(N(CC2CCC(O)C(F)(F)C2)C(=O)Cc2ccc3ccccc3c2)cc1
InChIKey: OCDUOVNUVWQAOS-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 by FRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 479.61, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CCCN(CCCCCc1cc(O)ccc1O)[C@H]1CCc2nc(N)sc2C1
InChIKey: KSDFLICEBJWAMA-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2L dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 389.57, ALogP 4.12, HBA 6, HBD 3, PSA 82.61, QED 0.44
Compound (SMILES): C=CCNc1sc(C(=O)c2ccc(Cl)s2)c(N)c1C#N
InChIKey: HYZRUYIVRFEMQJ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.83, ALogP 3.75, HBA 6, HBD 2, PSA 78.91, QED 0.65
Compound (SMILES): COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(C(=O)Nc4ccc(C)nc4C)cccc23)n1
InChIKey: HLERYFGMPLDBRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.55, ALogP 4.68, HBA 8, HBD 3, PSA 122.64, QED 0.32
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2ccsc12
InChIKey: RGLATECFDUVBGN-CLBAZBJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): Nc1nccc2c(S(=O)(=O)NCCNC/C=C/c3ccc(-c4cccnc4)cc3)cccc12
InChIKey: PIQJKCOOFZBKSJ-DUXPYHPUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.58, ALogP 3.46, HBA 6, HBD 3, PSA 110, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCCO
InChIKey: DGMADNJBABYWES-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 477.58, ALogP 5.3, HBA 6, HBD 2, PSA 87.07, QED 0.48
Compound (SMILES): Cc1ccc(OCc2nn3c(-c4cccc(Br)c4)nnc3s2)cc1
InChIKey: JFHDHFQHCPOYRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 401.29, ALogP 4.5, HBA 6, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): OCCOCCn1cc(CN(Cc2ccccc2)Cc2cn(CCOCCO)nn2)nn1
InChIKey: AQYCKYGKVITBNQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.52, ALogP 0.09, HBA 11, HBD 2, PSA 123.58, QED 0.3
Compound (SMILES): O=c1cc(-c2ccccn2)oc2c1ccc1ccccc12
InChIKey: WMXPPYCXWKJFOU-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 273.29, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): CCCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIKey: JPFUYLMSZRZCFW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 436.56, ALogP 5.67, HBA 7, HBD 1, PSA 60.56, QED 0.42
Compound (SMILES): COCc1nnc(N2CCC(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: RSCIYXYYCBHILF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as decrease in calcium flux measured after 10 mins in presence of vasopressin by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 417.87, ALogP 3.6, HBA 7, HBD 0, PSA 65.3, QED 0.61
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@@H](O)CC3)ccc2n1
InChIKey: QLINYNLUSPOOLN-RCDCFZSISA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 444.5, ALogP 5.73, HBA 5, HBD 3, PSA 84.06, QED 0.45
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)CCOC3)cc1NS(C)(=O)=O
InChIKey: CEZPDVYYTANHKN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.66, ALogP 3.06, HBA 8, HBD 2, PSA 110.22, QED 0.52
Compound (SMILES): CNS(=O)(=O)NCC(N)(CCCCB(O)O)C(=O)O
InChIKey: GJVPPJSTKLXGBO-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human arginase 1 using L-arginine as substrate measured after 60 mins in presence of manganese chloride by o-phthaldialdehyde/primaquine diphosphate reagent based colorimetric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.14
Compound (SMILES): Cc1noc(C)c1Cn1c(=O)nc(-c2ccc(Cl)cc2)c2c3c(sc21)CC(C(C)(C)C)CC3
InChIKey: UZQQXARWMHAVIV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated H4 K5,8,12,16Ac peptide binding to GST-tagged BRD4 bromodomain1 (unknown origin) measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 482.05, ALogP 6.58, HBA 6, HBD 0, PSA 60.92, QED 0.33
Compound (SMILES): COc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: SXCAASBRTBWENF-MHZLTWQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 628.02, ALogP 6.41, HBA 7, HBD 1, PSA 76.3, QED 0.25
Compound (SMILES): CC(C)N1C(=O)COc2ccc(-c3cnc4ccccc4c3)cc21
InChIKey: JZTCMZPZGQEVDD-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 PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.38, ALogP 4.04, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@H](C(=O)O)C(C)(C)C)c3ccccc23)cc1
InChIKey: KOJOVCCTYFILOF-HSZRJFAPSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11010 nM (pChEMBL 4.960000038146973)
Descriptors: MW 500.57, ALogP 4.04, HBA 6, HBD 3, PSA 133.24, QED 0.4
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: YGTDEEHVYGUVIS-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 705.68, ALogP 3.62, HBA 7, HBD 4, PSA 155.59, QED 0.14
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccn1
InChIKey: VGHPVFACBOTLQP-AHWVRZQESA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using omniMMP fluorogenic substrate incubated for 5 to 10 mins by fluorescence spectrophotometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.63, ALogP 4.1, HBA 6, HBD 4, PSA 139.2, QED 0.2
Compound (SMILES): CN(C)C(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
InChIKey: BPWVZBNXFFHGMY-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.49, ALogP 4.63, HBA 6, HBD 1, PSA 75.94, QED 0.46
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCNCC5)cc4)n[nH]c3n2)c1Cl
InChIKey: DIWQOKGQGDKTJJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 527.41, ALogP 4.61, HBA 7, HBD 3, PSA 104.4, QED 0.34
Compound (SMILES): CCCNc1nc(-c2c(C)[nH]c3ncccc23)nc2cnccc12
InChIKey: UNCPXXHMXNEJCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 318.38, ALogP 3.7, HBA 5, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3cc(-c4ccccn4)ccc3F)o2)cc1
InChIKey: FXWUIEFJAFDYSH-UMSFTDKQSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 659.1, ALogP 8.43, HBA 7, HBD 1, PSA 98.73, QED 0.17
Compound (SMILES): N#Cc1cccc(-c2cccc(C(=O)NNS(=O)(=O)c3ccccc3)c2)c1
InChIKey: PELGKYNBWJWSFW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.43, ALogP 2.85, HBA 4, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): CO[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@H]1Cc1ccc(Cl)cc1
InChIKey: JTOFILOVFYOIGD-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 376.89, ALogP 1.95, HBA 6, HBD 2, PSA 83.3, QED 0.83
Compound (SMILES): CCOc1ccc(C(=O)N2CCC(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: XEEPXUKKEWDPRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 421.5, ALogP 4.07, HBA 6, HBD 0, PSA 73.78, QED 0.6
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: MEECQVFAHDYNNP-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP 3.84, HBA 6, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): CNC(=O)c1cc(Oc2cccc3nc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc23)ccn1
InChIKey: KXQLSPVERYRNCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 515.88, ALogP 6.1, HBA 5, HBD 3, PSA 105.24, QED 0.3
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2nc3ccccc3[nH]2)c2ccc(Cl)cc12
InChIKey: KNWBOPSQFRKUCC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.86, ALogP 3.98, HBA 5, HBD 2, PSA 80.14, QED 0.4
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(-c4cnccn4)c3)CC2)c(N)n1
InChIKey: DWMJVPYYXCZZRU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 348.41, ALogP 1.42, HBA 8, HBD 2, PSA 110.08, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2sc(CN3CCSCC3)cc2n1
InChIKey: BPTHGUSAINBRHY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 3631 nM (pChEMBL 5.440000057220459)
Descriptors: MW 387.51, ALogP 3.75, HBA 5, HBD 1, PSA 59.22, QED 0.74
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: LKFURJIBLRSBHC-LPCSYZHESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 546.16, ALogP 6.69, HBA 4, HBD 4, PSA 95.83, QED 0.14
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)CCNC1)N(Cc1ccccc1Cl)C1CC1
InChIKey: BVMONVKYWICDMH-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 555.04, ALogP 6.71, HBA 3, HBD 1, PSA 41.57, QED 0.22
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIKey: ULESJOXPFUVABR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 539.73, ALogP 6.24, HBA 7, HBD 3, PSA 96.76, QED 0.21
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2cnn(CC(=O)N3CCOCC3)c2)nc2[nH]ccc12
InChIKey: MTVNHNQRUBEGIO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 494.5, ALogP 2.75, HBA 9, HBD 3, PSA 130.06, QED 0.33
Compound (SMILES): O=C(c1cccc(Nc2c(NC3C[C@@H]4CC[C@H]3C4)c(=O)c2=O)c1O)N1CCCC1
InChIKey: ZFEXFHOZIDYWSO-IMSGDLLMSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) stably expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in IL-8-induced intracellular calcium change incubated for 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 395.46, ALogP 2.57, HBA 6, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): Cc1ccc(F)c(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)n1
InChIKey: MVQQRESEQQSWDP-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 424.51, ALogP 3.12, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CCCN(CCC)C(=O)[S-].[Na+]
InChIKey: VNUIAWXFZUYFRE-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 161.27, ALogP 2.16, HBA 1, HBD 1, PSA 20.31, QED 0.63
Compound (SMILES): N#Cc1cccc(-c2ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc2)c1
InChIKey: DONZXTXFCDZQJM-GOSISDBHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 380.4, ALogP 2.59, HBA 4, HBD 3, PSA 127.49, QED 0.61
Compound (SMILES): C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)[C@H]3/C(=C(O)\C=C\C=C\C)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O
InChIKey: OFOUJHGWJJEVMF-SZJYFORJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant PPAR gamma LBD (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by fluorescence titration assay
Measurement: Kd = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 496.56, ALogP 3.25, HBA 8, HBD 4, PSA 133.52, QED 0.26
Compound (SMILES): COc1ccc(CCCCCCC(=O)N2CCCC2)cc1
InChIKey: WVFSCPQXEJJUKW-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.42, ALogP 3.81, HBA 2, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1)c1ccccc1F
InChIKey: ONXOTJRJQKYTIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 632.04, ALogP 5.64, HBA 8, HBD 1, PSA 105.9, QED 0.24
Compound (SMILES): CC1(C)COC(=O)[C@@H]1OC(=O)c1ccc(Cl)cc1
InChIKey: FKCAYAVTCDYQNP-JTQLQIEISA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Mus musculus
UniProt: P19096
Assay: Inhibition of mouse FAS preincubated for 30 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 19190 nM (pChEMBL 4.71999979019165)
Descriptors: MW 268.7, ALogP 2.45, HBA 4, HBD 0, PSA 52.6, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCN([C@@H](CCC(N)=O)C(N)=O)C(=O)[C@@H]2C)C1=O
InChIKey: FMTAQWMOLHFOLT-VJANTYMQSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to p300-CH1 domain (unknown origin)
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 494.64, ALogP -0.57, HBA 6, HBD 3, PSA 159.14, QED 0.35
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3I)ccc12
InChIKey: HIXSBKGVUREKKC-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 464.26, ALogP 4.22, HBA 4, HBD 1, PSA 76.74, QED 0.45
Compound (SMILES): Cc1c(N2CCN(C(=O)OCc3ccccc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: CABZVEJAJZITBK-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 589.64, ALogP 3.8, HBA 8, HBD 1, PSA 102.8, QED 0.34
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OCCCN(C)C)nc3c2C[C@@H](C)[C@H](c2c(C)ccc4[nH]ncc24)C3)CC1
InChIKey: SYUXRGGHYDEZOV-NHCUHLMSSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as increase in accumulation of GDP bound KRAS G12C mutant protein incubated for 6 hrs
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 517.68, ALogP 3.34, HBA 7, HBD 1, PSA 90.48, QED 0.36
Compound (SMILES): Cc1cc(Cl)ccc1OCc1nnc(-c2cccc(F)c2)o1
InChIKey: DJMFDCAWHOECHU-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.74, ALogP 4.42, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): Cc1ccc(Cl)cc1-n1nnnc1Oc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1
InChIKey: UVFGLTLANGYMIN-CVEARBPZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by automated electrophysiological patch clamp assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 398.85, ALogP 2.69, HBA 7, HBD 2, PSA 107.95, QED 0.68
Compound (SMILES): CCCCc1ccc(C(=O)C2CCN(C(=O)c3ccc(F)c(O)c3)CC2)cc1
InChIKey: ZHQIHJFXLFNJRR-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cell homogenates pre-incubated for 30 mins in presence of [1,2,3-3H]2-OG by liquid scintillation spectroscopy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.46, ALogP 4.61, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): C[C@H](NC(=O)NC(C)(C)CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)(C)O
InChIKey: KGYBADCNFZWZHV-FYSMJZIKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP-1alpha from CCR1 in human THP-1 cells after 12 h by scintillation proximity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 468.04, ALogP 3.41, HBA 4, HBD 4, PSA 101.9, QED 0.51
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](c2cn(CCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: YHDSTBXXZLKRQU-ZDJXJEJPSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of MraY in Bacillus subtilis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 708.73, ALogP -0.61, HBA 16, HBD 6, PSA 246.5, QED 0.07
Compound (SMILES): Cc1[nH]cnc1CSCCNc1ccnc(NCC(C)(C)C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FMKZRIZNCGRGJA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 10 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.49, ALogP 3.31, HBA 6, HBD 3, PSA 78.52, QED 0.64
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@@H]2CCOC2)cc(OC)c1OC
InChIKey: JOJVJYUHAXMDPF-ZLHKHBAESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 595.03, ALogP 6.01, HBA 9, HBD 2, PSA 113.06, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: RDZNGZAQRWVXQR-APKGMPDHSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human KLK5 expressed in expressed in Pichia pastoris X-33 cells using Boc-VPR-MCA as susbtrate measured every 60 secs for 10 mins by fluorescence based assay
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1626.8
Compound (SMILES): CNC(=O)C1CCN(CC(c2ccccc2)N2CCN(CCOC)CC2)CC1
InChIKey: XITVSNCRBUEUFF-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 388.56, ALogP 1.45, HBA 5, HBD 1, PSA 48.05, QED 0.73
Compound (SMILES): CCOc1ccc2[nH]cc(C3=CCN(Cc4ccc(OC)cc4)CC3)c2c1
InChIKey: QNKSLKGYJQJCTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 362.47, ALogP 4.86, HBA 3, HBD 1, PSA 37.49, QED 0.68
Compound (SMILES): Cc1cc(N(C)C)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: VPCGCEOCVJEURF-MRVPVSSYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 235.28, ALogP 1.87, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nc4c(N5CCC(O)CC5)nccn34)ccc2N1
InChIKey: SZQMMRIOKUZAEQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel gamma-8 subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VHW5
Assay: Negative allosteric modulation of TARPgamma8 in rat hippocampal neurons assessed as inhibition of glutamate-induced current at 10 uM at -60 mV holding potential by patch-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.48, ALogP 3.66, HBA 6, HBD 2, PSA 82.76, QED 0.51
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)c2)cc1.O=C(O)C(F)(F)F
InChIKey: UVRLDCGMTFEYQJ-OAZHBLANSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 620.5, ALogP 5.53, HBA 6, HBD 5, PSA 148.32, QED 0.15
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](Cc2ccccc2)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: USRDEKUETGSQIB-RUDZZUMUSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2905.53
Compound (SMILES): CC(=O)N1Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2CC1C.O=C(O)C(F)(F)F
InChIKey: DCOBERIFSIXXRS-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.49, ALogP 3.77, HBA 6, HBD 1, PSA 70.59, QED 0.63
Compound (SMILES): Cc1cc2nncn2c2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c12
InChIKey: KWEKEHDGPHUQIL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 469.47, ALogP 3.06, HBA 8, HBD 2, PSA 119.45, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(OCCCN2CCCC2)cc1)c1ccc(OCCCN2CCCC2)cc1O
InChIKey: IQPYZNCCRQXWJD-NTEUORMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.63, ALogP 5.02, HBA 6, HBD 1, PSA 62.24, QED 0.25
Compound (SMILES): O=c1cc(Nc2ccc(-c3ccccc3O)cc2)[nH]c(=O)n1O
InChIKey: AHXMHRUMMWVBGD-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 nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 311.3, ALogP 1.89, HBA 6, HBD 4, PSA 107.35, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(N)c3nc(-c4ccccc4)sc3n2)c1
InChIKey: SGGUOPWXHFAGDQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced increase in cAMP accumulation preincubated for 10 mins followed by NECA addition by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.4, ALogP 4.01, HBA 6, HBD 1, PSA 73.92, QED 0.61
Compound (SMILES): CCOC(=O)CCc1ccc(CN2CC(C(=O)N3CCc4nc(SC5CCCCC5)n(-c5ccccc5)c(=O)c4C3)C2)cc1
InChIKey: QCUZJELBRROKIZ-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of recombinant human MGAT2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 614.81, ALogP 5.17, HBA 8, HBD 0, PSA 84.74, QED 0.23
Compound (SMILES): C[C@H](NC(=O)c1c(C2CCCC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: IEYYQBVOSPHDNA-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 486.49, ALogP 5.19, HBA 5, HBD 2, PSA 97.11, QED 0.48
Compound (SMILES): Cc1ccccc1N(C)CC(=O)Nc1ccc2ncn(C)c2c1
InChIKey: DFKCBYDGPVVDCO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 308.39, ALogP 2.96, HBA 4, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): COC(C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)OC
InChIKey: QEHVAYQQSJAVFD-VAGZOATASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 446.67, ALogP 5.92, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BJWRURJYDNSRGJ-YJTWLHSUSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1565.73
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(S)nc3)c(O)cc2Br)C1=O
InChIKey: XCQUHARIBKJJTG-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 454.33, ALogP 3.48, HBA 8, HBD 2, PSA 92.62, QED 0.42
Compound (SMILES): O=C(O)C[C@@H]1C(=O)O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4ccccc4C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@H]1[C@H](O)C(=O)O3
InChIKey: BMIPCEAXHCNRNV-SBZOXHHDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 906.67, ALogP 0.88, HBA 23, HBD 10, PSA 386.4, QED 0.06
Compound (SMILES): c1ccc(-c2cnc[nH]2)c(OCCC2CCCCC2)c1
InChIKey: GJAYHLZXWRUTCL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 270.38, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): CC[C@H](NC(=O)c1ccc2c(ccn2S(=O)(=O)c2cccc3ccccc23)c1)c1ccccc1
InChIKey: SEVOIRSEDVSYGP-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to N-terminal His6-tagged human PPARgamma (205 to 477 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance assay
Measurement: Kd = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 468.58, ALogP 5.91, HBA 4, HBD 1, PSA 68.17, QED 0.34
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Br)cc12
InChIKey: YWIRIDSOBLIDPR-WEVVVXLNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.33, ALogP 5.2, HBA 4, HBD 1, PSA 41.05, QED 0.51
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1
InChIKey: XQMOONXKQNTLOT-FDEXAWBASA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of fluorescent labeled tracer binding to Menin (unknown origin) after 1 hr by fluorescence polarization competitive binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 779.04, ALogP 4.24, HBA 9, HBD 1, PSA 105.74, QED 0.28
Compound (SMILES): COc1ncc(Cl)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: CYZPAHBXJQKHQH-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 498.92, ALogP 5.19, HBA 6, HBD 1, PSA 87.48, QED 0.5
Compound (SMILES): Cc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(NC(C)C)ccc3c12
InChIKey: WXQVBIJFIJSDTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full length human recombinant BTK expressed in baculovirus using fluoresceinated peptide substrate after 60 mins by fluorescent electrophoretic separation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.57, ALogP 6.61, HBA 3, HBD 4, PSA 100.01, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: AICSJAMKKBBOCF-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase1 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 406.51, ALogP 3.88, HBA 6, HBD 2, PSA 80.48, QED 0.5
Compound (SMILES): NCCOc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: JCSACTFCEWJZAC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 362.39, ALogP 1.47, HBA 8, HBD 2, PSA 113.46, QED 0.56
Compound (SMILES): Cc1ccc(Cc2ccc(-c3csc(N)n3)cc2)cc1
InChIKey: UROBPTNBHBUGKT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of N-terminal (His)6 and Xpress-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as increase in aminopeptidase activity by measuring p-nitroanilide release using L-Alanine-p-nitroanilide incubated for 10 mins by UV plate reader based assay
Measurement: AC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 280.4, ALogP 4.29, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c(F)c1
InChIKey: OEVHCFAPNLQUHQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.33, ALogP 6.49, HBA 3, HBD 2, PSA 64.35, QED 0.35
Compound (SMILES): Nc1nc(C(=O)Nc2cc(-c3ccc(CN[C@H]4CC[C@H](N)CC4)nc3)ccc2Cl)co1
InChIKey: VBZOXFYOTDGWNN-WKILWMFISA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.94, ALogP 3.58, HBA 7, HBD 4, PSA 132.09, QED 0.46
Compound (SMILES): N#Cc1cnc(N2CCC(Oc3ccccc3)CC2)c(NC(=O)c2ccccn2)c1
InChIKey: LGHULQNYWPCATG-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.45, ALogP 3.65, HBA 6, HBD 1, PSA 91.14, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=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](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: OESLKDYDTIVDDH-YWGIGJDSSA-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 = 27412 nM (pChEMBL 4.559999942779541)
Descriptors: MW 1554.78
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)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)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: YVVMHVPLUSNESJ-KUBORUBFSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1952.13
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccc(-n2nccn2)nc1
InChIKey: ZLCHFWUTPNJXCP-JXAWBTAJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been described by Patricelli et al. (Biochemistry. 1998, 37(43), 15177-87). The transmembrane domain-deleted Fatty Acid Amide Hydrolase (FAAH) genes were cloned into pET15b (Novagen, #69661) (human FAAH)/pET 28a (Novagen, #69864-3) (rat FAAH gene) plasmids and expressed in E coli BL21 DE3. Chaperone protein groEL-groES in pGRO7 plasmid (Takara Bio Inc, Japan) was co-expressed with Fatty Acid Amide Hydrolase (FAAH) to improve solubility of the protein expressed in E coli. The protein was expressed and enriched as described in Mileni et al. (Proc Natl Acad Sci USA. 2008, 105(35),12820-4). Briefly, the bacterial cultures in Luria Broth (2 L) were induced with arabinose (2 mM) and Isopropyl (β-D-1-thiogalactopyranoside, IPTG (1 mM), for 20 h at room temperature. The cultures were centrifuged at 1200×g for 10 min and the cell pellet was resuspended in 100 mL buffer containing of 20 mM NaPi (pH 7.4), 100 mM NaCl, Benzonase (500u), Aprotinin (1 μg/mL) and Leupeptin (1 μg/mL). Cells were lyzed by sonication (Amp 20%, Pulse 15 s×15, on ice) and the cell debris removed by centrifugation at 5000×g for 20 min. The supernatant was enriched via ultracentrifugation at 100,000×g for 1 h and the cell pellet was resuspended in 16 mL buffer containing 20 mM NaPi (pH 7.8), 500 mM NaCl, 1% Triton X-100. The resuspended cell extract was subjected to ultra-centrifugation at 100,000×g for 1 h and the enriched supernatant was used in the in vitro assay. All protein extraction steps were carried out on ice or at 4° C.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.52, ALogP 5.62, HBA 7, HBD 1, PSA 94.82, QED 0.35
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=C\c6cccc(Br)c6)/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: AHXGWQCUMYHNRK-KJHAQDOSSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 = 75400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 677.77, ALogP 9.02, HBA 3, HBD 4, PSA 111.56, QED 0.11