lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc([C@H]2CCN[C@H]3C[C@H](Cc4ccccc4)[C@@H](C3)Oc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: AZDBWGCCPWIFEF-NTYBTQPHSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.64, ALogP 4.07, HBA 8, HBD 3, PSA 119.56, QED 0.33
Compound (SMILES): COC1=CC(=O)N(C(=O)[C@@H](CCC(Cl)(Cl)Cl)NC(=O)C(C)(C)C)[C@@H]1CCC(Cl)(Cl)Cl
InChIKey: WCKVHTWCIZSNPP-GHMZBOCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells transfected with PSA assessed as inhibition of R1881-induced PSA luciferase activity pretreated with compound followed by R1881 addition and measured after 48 hrs by luciferase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 545.12, ALogP 5.09, HBA 4, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): OB1OC(c2ccc(N3CCCCC3)cc2)c2ccccc21
InChIKey: JAUYRIGRSLGYJB-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 = 32960 nM (pChEMBL 4.480000019073486)
Descriptors: MW 293.18
Compound (SMILES): CNc1cc(-c2ccc3[nH]ccc3c2)nc(S(C)(=O)=O)n1
InChIKey: RTONKOFFKFVXAW-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 698.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.36, ALogP 2.07, HBA 5, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(Cl)nc(OCC(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIKey: QMOZZTDVAZMWRE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 505.84, ALogP 4.22, HBA 7, HBD 2, PSA 106.85, QED 0.37
Compound (SMILES): COc1ccccc1CNC1CC12CCc1ccccc12
InChIKey: MVSQWQVMMJIVKO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 852 residues) using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 279.38, ALogP 3.44, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(Sc5nn[nH]c5C(=O)O)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: FTXMYFXODHSEMB-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of recombinant human GOX expressed in Escherichia coli C41 (DE3) using glycolate as substrate preincubated for 10 mins followed by substrate addition measured by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 749.8, ALogP 5.8, HBA 11, HBD 4, PSA 207.04, QED 0.12
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(Br)c1
InChIKey: UPBADKIRCRGVGQ-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 373.22, ALogP 5.39, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n1-c1ccc2c(n1)[C@](C)(O)CC2
InChIKey: CPUSBTOJWMYYDF-GDLZYMKVSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 526.65, ALogP 3.12, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): CNC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: OGILNUGRWUNZJA-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 395.77, ALogP 4.45, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC(=O)NCc4cn(-c5ccc(Cl)c(Cl)c5)nn4)CC[C@]3(C)CC[C@]12C
InChIKey: QEHBPOUUPKQCRM-YXZQVLARSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 733.74, ALogP 8.36, HBA 8, HBD 2, PSA 123.41, QED 0.29
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1cnn2-c1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: PXGLFJMXEWAFQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 488.53, ALogP 4.49, HBA 7, HBD 1, PSA 124.2, QED 0.31
Compound (SMILES): CC(F)(F)CN1Cc2cc(C(F)(F)F)ncc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23
InChIKey: TVSLZNVEFBHYOJ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 564.49, ALogP 3.75, HBA 7, HBD 1, PSA 82.42, QED 0.57
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: KRTIYQIPSAGSBP-BRWVUGGUSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 410.92, ALogP 6.58, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): CN(C)c1ncc(F)c(-c2cnn3ncccc23)n1
InChIKey: ACJFYKQGYMOQEJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 258.26, ALogP 1.39, HBA 6, HBD 0, PSA 59.21, QED 0.69
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc([N+](=O)[O-])c5)c4n3)cc2)CC1
InChIKey: UHCFJKVIIWPIPB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 460.56, ALogP 5.15, HBA 8, HBD 1, PSA 87.43, QED 0.31
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(C)CC2)n1
InChIKey: HHJBYEXXZWJVBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 444.52, ALogP 0.34, HBA 10, HBD 1, PSA 132.36, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(-c3ccnc4[nH]c(-c5cnn(C)c5)nc34)cc2F)nc1
InChIKey: YZHMIJXZRFMSIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK Enzyme: Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; developed in-house) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT. 5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27° C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorilation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel. Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 457.47, ALogP 3.5, HBA 7, HBD 2, PSA 110.61, QED 0.4
Compound (SMILES): Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)C=O)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIKey: GXMQSMQCFYBLLU-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 5 mins followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 563.03, ALogP 4.3, HBA 8, HBD 0, PSA 101.29, QED 0.26
Compound (SMILES): O=C(O)c1cc2c(oc1=O)c(-c1ccccc1F)cc1cc(C(=O)O)c(=O)oc12
InChIKey: UHTOOJSTXDOXGL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.28, ALogP 3.1, HBA 6, HBD 2, PSA 135.02, QED 0.4
Compound (SMILES): CC#CCOc1ccc(C[C@H](NC(=O)CCCCC)C(=O)O)cc1
InChIKey: QYEQTSZQCUMIJO-KRWDZBQOSA-N
Target: Integrin subunit alpha 2b/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q8R2H2
Assay: Inhibition of fibrinogen binding to rat platelet integrin alpha2b beta3 by ELISA based solid phase binding assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 331.41, ALogP 2.78, HBA 3, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4cnn5ccccc45)c3)cc2C(F)(F)F)CC1
InChIKey: FJXSNMQHEUMWBC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 564.61, ALogP 5.3, HBA 6, HBD 2, PSA 81.98, QED 0.32
Compound (SMILES): N#Cc1nc2c(Cl)cccc2s1
InChIKey: RKSFAGLRRUAFLU-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 194.65, ALogP 2.82, HBA 3, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): O=C(O)/C=C/c1ccncc1-c1ccc2cc[nH]c2c1
InChIKey: HCFPJWWQXYFZLK-ONEGZZNKSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 264.28, ALogP 3.33, HBA 2, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)c(OC)c1OC
InChIKey: NMKYBPIVWZNNLH-WGARJPEWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 541.61, ALogP 3.04, HBA 10, HBD 2, PSA 147.13, QED 0.24
Compound (SMILES): CN(C)CCNC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: LWABJCINXRLBKX-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.83, ALogP 4.23, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccccc2C(F)(F)F)C1
InChIKey: YMHFTYUNAKCSHW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 902.01, ALogP 9.03, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3nc4cc(C)cc(C)c4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: SGUMFQAXVXTERN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 425.58, ALogP 5.45, HBA 4, HBD 2, PSA 70.83, QED 0.46
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(C(N)=O)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: HLVBBFWIDPIYBY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 630.21, ALogP 5.73, HBA 7, HBD 2, PSA 110.32, QED 0.26
Compound (SMILES): CC(O)(CCCCCCOCCOCc1cn(CCOCCOCCOCCOCCOCCS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)nn1)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QYTZZTIUVFAOPY-FFGRDAFISA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH3T3 cells preincubated for 2 hrs followed by SAG stimulation and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1197.37
Compound (SMILES): CC(C)n1nccc1-c1nc2ccc(NC(=O)NCc3ccncc3)cn2n1
InChIKey: QOZWENYLVDKOTG-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT assessed as increase in NMN production by fluorescence based analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 376.42, ALogP 2.89, HBA 7, HBD 2, PSA 102.03, QED 0.56
Compound (SMILES): CC(Oc1ccc(Cl)c(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: PZIGYQHVJAFLAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with compounds for 20 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 383.28, ALogP 2.65, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): CCCC(Oc1cc(N(C)c2nc(C)nc3ccccc23)ccc1OC)C(=O)NO
InChIKey: YGUZTEOQALKHNY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.47, ALogP 3.77, HBA 7, HBD 2, PSA 96.81, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=S)Nc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: YTHGUKNIARZOBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 434.5, ALogP 1.67, HBA 8, HBD 3, PSA 140.71, QED 0.4
Compound (SMILES): N#CCNC(=O)CN(Cc1ccccc1)C(=O)c1ccccc1
InChIKey: VNYJIQSFPVUFDT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.35, ALogP 1.97, HBA 3, HBD 1, PSA 73.2, QED 0.83
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)C(=O)O
InChIKey: BJZLUOFFHKRKBP-HWPZZCPQSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.79, ALogP 3.5, HBA 4, HBD 3, PSA 95.86, QED 0.62
Compound (SMILES): CC(C)(N)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JOSXSNSRYPKOEK-MIZPHKNDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 598.56, ALogP 5.36, HBA 4, HBD 2, PSA 89.26, QED 0.36
Compound (SMILES): NCCCCC1(C(=O)O)CC(Cc2ccccc2)CCP1(=O)O
InChIKey: OWYIPXCIDKTXAY-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.37, ALogP 2.86, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)NCCc1cccc(Cl)c1
InChIKey: CPFFDGFFVKSWCC-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 342.79, ALogP 1.8, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@H]7CCC[C@@H](NC(=O)OC)C(=O)N76)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
InChIKey: PYADIRWBEZFPNH-ULFTUPBMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 794.91, ALogP 5.47, HBA 10, HBD 4, PSA 193.1, QED 0.17
Compound (SMILES): COc1ccc(-c2cc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc3n(C)c2=O)cc1
InChIKey: GTFQUQGCWGESDG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.49, ALogP 3.15, HBA 8, HBD 1, PSA 103.18, QED 0.51
Compound (SMILES): O=C(O)c1cc(COc2ccc(Cl)cc2Cl)ccc1Cl
InChIKey: IFUJVPIGXKXYTF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.58, ALogP 4.92, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(NC1CCN(CCO)CC1)c1cccc2c1CCN2c1cc(Cc2ccc3c(c2)CCO3)ccn1
InChIKey: LEBMZKYJFOTHLV-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 498.63, ALogP 3.49, HBA 6, HBD 2, PSA 77.93, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)c1cccc(F)c1)N1CCOCC1
InChIKey: GDYKYSXRFPSYRG-XNTDXEJSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 265.29, ALogP 1.22, HBA 3, HBD 1, PSA 53.93, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(C(F)(F)F)c(Cl)c2)cc(C(=O)O)c1
InChIKey: CKXIUACFNMKSTD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 344.72, ALogP 4.94, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CC(=O)NC1CCN(C(=O)c2nn(CC(=O)N3CCN(c4cccc(C)c4Cl)CC3)c3c2C2CCCCC2C3)CC1
InChIKey: XQOSVVPTVIHSPY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells incubated for 48 hrs by fluorescence microplate reader assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 581.16, ALogP 3.76, HBA 6, HBD 1, PSA 90.78, QED 0.58
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCN(C(=O)c5ccc(C(=O)NO)cc5)CC4)c4ncnc(N)c34)ccc2o1
InChIKey: FEHMSOXLBSZWRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 527.55, ALogP 2.47, HBA 11, HBD 4, PSA 191.31, QED 0.19
Compound (SMILES): CCCC(=O)CCc1cccc(O)c1O
InChIKey: WNEQRSCYKZLZJY-UHFFFAOYSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 208.26, ALogP 2.4, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cn1
InChIKey: DURGJOGRWTUVSP-PHIMTYICSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 377.37, ALogP 3.19, HBA 7, HBD 3, PSA 112.54, QED 0.75
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3cccnc3cc2OC)[nH]1
InChIKey: LBLZRRPKVKWPQM-IZLXSDGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 571.77, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.22
Compound (SMILES): O=c1c2cc(NCc3cc(F)ccc3O)ccc2nc2n1CCC2
InChIKey: PDTGQFZPCGXYQE-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 addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.34, ALogP 2.8, HBA 5, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): COc1cc(/C=C/c2nc(NCc3ccc(C)cc3)c3sccc3n2)cc(OC)c1OC
InChIKey: WAULYOROXYPURJ-MDZDMXLPSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of LPS induced NO-dependent iNOS activity in mouse RAW 264.7 cells preincubated for 1 hrs followed by LPS stimulation and measured after 24 hrs by Griess reagent based assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 447.56, ALogP 5.81, HBA 7, HBD 1, PSA 65.5, QED 0.37
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2nc(Cc3ccccc3)n[nH]2)COc2cccnc21
InChIKey: XUZICJHIIJCKQQ-ZDUSSCGKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Fluorescent Polarization Binding (FP Binding) assay: Assay was performed in polystyrene low volume 384-well black plate, at Room Temperature (RT) in a final volume of 10.1 μl/well using 10 nM of GST-hRIPK1 (8-327) enzyme and 5 nM of fluorescent labeled ligand (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino) propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2″,3″]indolizino[8″,7″:5′,6]pyrano[3′,2′:3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate.Test Compounds were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final). In each well of a 384-well Plate were dispensed 0.1 μL of compound solution (or DMSO for controls) followed by 5 μL of GST-hRIPK1 (8-327) at twice the final concentrations in assay buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 50 mM MgCl2, 0.02% CHAPS, 0.5 mM DTT and 0.01% Pluronic F127). For negative control the enzyme addition was replaced by assay buffer only.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.39, ALogP 0.94, HBA 6, HBD 2, PSA 113.1, QED 0.7
Compound (SMILES): C=CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NC)C[C@@H]2CCCC[C@@H]21
InChIKey: DRVRBPKACRMBQV-MUGJNUQGSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 408.5, ALogP 1.68, HBA 4, HBD 2, PSA 102.3, QED 0.7
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(CCN(C)C)c12
InChIKey: MLFNEYBKBWPFBI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.44, ALogP 2.72, HBA 7, HBD 1, PSA 89.18, QED 0.57
Compound (SMILES): O=C(Nc1nccc2c1[nH]c1cc(-c3cccnc3)ccc12)C1CC1
InChIKey: UYAZBLXABZPYKX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.38, ALogP 4.13, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CC(C)CCCN1C(=N)N([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C[C@H]1[C@@H](C)O
InChIKey: RTAGHVKFHFPGNU-YJWDFKAOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 545.86, ALogP 4.74, HBA 4, HBD 4, PSA 92.92, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cc(C2CCCC2)c(O)c(C2CCCC2)c1)C(=O)O
InChIKey: KAFAQRZARHZWOC-GENUFQOQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1668.03
Compound (SMILES): Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIKey: CNHAKFYAPGFFRH-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate incubated for 30 mins in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 = 2516 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.91, ALogP 3.8, HBA 7, HBD 1, PSA 93.95, QED 0.52
Compound (SMILES): Cn1ncc(Nc2ccc(CCN)cc2)c(Br)c1=O
InChIKey: CIUXKWFQVPTMEQ-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 323.19, ALogP 1.79, HBA 5, HBD 2, PSA 72.94, QED 0.9
Compound (SMILES): COc1ccc(C(Nc2ccc(Cl)cc2)n2c(=O)ccc3cc(O)ccc32)cc1
InChIKey: WEARDTFJGJLEFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR-TK (unknown origin) by ELISA
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 406.87, ALogP 5.03, HBA 5, HBD 2, PSA 63.49, QED 0.49
Compound (SMILES): Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(-c3noc(=S)[nH]3)cc(=O)n(C3CC3)c12
InChIKey: ORDBGTIGMPYICC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG after 60 mins by scintillation counting method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 441.53, ALogP 3.81, HBA 7, HBD 2, PSA 93.08, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(OC(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIKey: GWKSBYDIISKREG-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 360.71, ALogP 4.82, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: JMQRXLDQVOPBLV-ZSQFBXSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 569.69, ALogP 3.78, HBA 5, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4ccc(Cl)cc43)cs2)C[C@@H]1O
InChIKey: IMAHPWNULQNTBO-ANXSEOOKSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 565.07, ALogP 2.86, HBA 10, HBD 3, PSA 153.73, QED 0.35
Compound (SMILES): C[N+](C)(C)[C@H](Cc1c[nH]c2ccccc12)C(=O)O.[Cl-]
InChIKey: NZXZRRFENSICAK-BTQNPOSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortex
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 247.32, ALogP 1.87, HBA 1, HBD 2, PSA 53.09, QED 0.81
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(F)cc1
InChIKey: HGPABBRYQVLRQX-SAPNQHFASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 1617 nM (pChEMBL 5.789999961853027)
Descriptors: MW 268.33, ALogP 2.32, HBA 4, HBD 1, PSA 56.84, QED 0.42
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)o2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIKey: NKLWMFLCTSEIFM-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated for 10 mins followed by PHA addition and measured after 20 to 24 hrs by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.4, ALogP 4.55, HBA 5, HBD 1, PSA 77.13, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nn2cccc12
InChIKey: BRKORYRRMKMZLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.4, ALogP 4.02, HBA 8, HBD 1, PSA 111.92, QED 0.57
Compound (SMILES): O=C(O)c1cc(Br)cc(COc2ccc(C(F)(F)F)cc2Cl)n1
InChIKey: VZZWALQOKPULPK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 410.57, ALogP 4.79, HBA 3, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)c2cccc(C(F)(F)F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: JFVFEEFTJRPTGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 65.33 nM (pChEMBL 7.179999828338623)
Descriptors: MW 506.53, ALogP 6.19, HBA 6, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): CNc1nccc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1
InChIKey: QMWVXRWLWOVZNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.36, ALogP 4.97, HBA 5, HBD 3, PSA 88.17, QED 0.56
Compound (SMILES): Cc1ccc(-c2n[nH]c3ccc(-c4nncn4C(C)C)cc23)cc1-n1cnc(C2CC2)c1
InChIKey: LTKQPFZJBFWCNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 423.52, ALogP 5.44, HBA 6, HBD 1, PSA 77.21, QED 0.41
Compound (SMILES): O=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: WIQYSGZABYMFMD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.85, ALogP 3.22, HBA 4, HBD 3, PSA 103.95, QED 0.62
Compound (SMILES): Cc1c(NC(=O)[C@@H]2CCCN2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: PBIIQUVWVDRMLM-ODDCISTRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 354.39, ALogP 2.65, HBA 3, HBD 4, PSA 86.02, QED 0.64
Compound (SMILES): CC(C)(C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1CCNCC1
InChIKey: ZLVJSFFKLGIXIS-CLCZQPDDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 667.66, ALogP 5.31, HBA 5, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): CC(C)C(C(=O)NCCN(C)C)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: ZNTWSPAREKPGSB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 409.51, ALogP 3.75, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): NCCCC[C@@]1(C(=O)O)CN(Cc2ccc(F)cc2-c2cncnc2)CCP1(=O)O
InChIKey: OMPACBMICGZNQY-FQEVSTJZSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.42, ALogP 2.32, HBA 6, HBD 3, PSA 129.64, QED 0.42
Compound (SMILES): COc1cc(CCc2cnc3[nH]ccc3c2)cc(OC)c1
InChIKey: RIKRPKXSOVGMHC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 282.34, ALogP 3.37, HBA 3, HBD 1, PSA 47.14, QED 0.78
Compound (SMILES): Cc1ccccc1CNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
InChIKey: CNQVDZXBQOZYPQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.29, ALogP 3.99, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: XCUBLKYPOKUFNZ-MJNIQHBBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1, Ile8] from recombinant human AT1R transfected in human HEK293 cells incubated for 2 hrs by liquid scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 952.13, ALogP 1.04, HBA 10, HBD 12, PSA 327.05, QED 0.03
Compound (SMILES): CC(Nc1ccc2sncc2c1)c1ncc(Cl)s1
InChIKey: CFYZUKGYHMTWHK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 295.82, ALogP 4.58, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc(Cc2ccccc2)n1
InChIKey: HJJSDEMGKRTLIU-VQFNDLOPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.41, ALogP 1.41, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)NCCCNC(=O)NC(=N)NCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: IAIZTRAAUSPLQL-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1107.29
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1c(F)cccc1F
InChIKey: IBMBNWGBJKHVFT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 382.41, ALogP 4.19, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): NCc1ccc(-c2ncc(OCCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: XERAQXXRISRMAW-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 454.57, ALogP 5.3, HBA 6, HBD 2, PSA 86.2, QED 0.38
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)c3ccccc3)c2F)c1
InChIKey: DENXCWXVTOPLRK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 484.45, ALogP 4.82, HBA 5, HBD 3, PSA 93.17, QED 0.34
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](COCc2ccc(Cl)cc2)O[C@H]1n1c(NCc2ccc(Cl)c(Cl)c2)nc2cncnc21
InChIKey: UBNBDBJCRJSLSN-YYTDSSBASA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 550.83, ALogP 4.23, HBA 9, HBD 3, PSA 114.55, QED 0.3
Compound (SMILES): CSc1ccccc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: VEFKQCVWZLAVCM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 365.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 410.58, ALogP 4.85, HBA 4, HBD 2, PSA 50.36, QED 0.43
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(N3CCNCC3)cc2)cc1
InChIKey: WSFBMGNYFAVWEJ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 458.61, ALogP 3.06, HBA 7, HBD 3, PSA 88.33, QED 0.5
Compound (SMILES): N#Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1ccc2c(c1)OCCO2
InChIKey: CJCNMXQYXKRQRK-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PDL1 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 418.48, ALogP 3.35, HBA 7, HBD 2, PSA 96.27, QED 0.68
Compound (SMILES): N#CCCN1C(=O)[C@@H](O)C[C@@H]1C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: DAMUTXRZSRPVKZ-QEXRHJMMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 693.61, ALogP 4.5, HBA 6, HBD 2, PSA 127.57, QED 0.33