lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1CN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)C1
InChIKey: PRFXFFBSCJDVDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 397.44, ALogP 3.2, HBA 7, HBD 3, PSA 94.37, QED 0.43
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)CC(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIKey: LNCCPNVKXMXVRD-BRLBNAAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 440.52, ALogP 5.22, HBA 5, HBD 0, PSA 79.53, QED 0.55
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@@H](CO)CCCCCN)nc12
InChIKey: ZEKWUYMSRXCIGE-GOSISDBHSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.56, ALogP 3.9, HBA 7, HBD 4, PSA 100.5, QED 0.33
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(OC(F)(F)F)ccn1)nn2C1CC1
InChIKey: KFGSYHBYOZUCEO-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 352.28, ALogP 2.83, HBA 8, HBD 1, PSA 100.97, QED 0.77
Compound (SMILES): O=C(c1ccccc1-n1nccn1)N1CCCO[C@H]1Cn1ccc(-c2ccc(F)cn2)n1
InChIKey: VWFHAQXJYLRSEX-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 433.45, ALogP 2.55, HBA 8, HBD 0, PSA 90.96, QED 0.48
Compound (SMILES): Cc1ncn(C)c1-c1nnc([C@@H]2C[C@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)CCO2)[nH]1
InChIKey: LEKZBCFOSTUBJZ-CVEARBPZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as IP1 accumulation incubated for 1 hr by IP-one HTRF assay
Measurement: EC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.45, ALogP 3.52, HBA 6, HBD 1, PSA 88.93, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)O)c1sc(=O)n(C)c1-2
InChIKey: DUTKHMFROMXYEH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 428.9, ALogP 4.14, HBA 6, HBD 1, PSA 80.89, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(Br)cc1)OCC1CCNCC1
InChIKey: KKGVQDYTWPYXJH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.28, ALogP 4.8, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccccc4)c(C)nc23)C1
InChIKey: ZAUGELMMUXUMER-QGZVFWFLSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.44, ALogP 2.73, HBA 5, HBD 1, PSA 62.53, QED 0.79
Compound (SMILES): CCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2c1cnn2CCO
InChIKey: INOXANPEYZURJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 428.53, ALogP 2.39, HBA 7, HBD 3, PSA 109.38, QED 0.63
Compound (SMILES): CCCCn1c(=O)sn(-c2c(C)noc2C)c1=O
InChIKey: BRXLQFVCEKIWTE-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 269.33, ALogP 1.47, HBA 7, HBD 0, PSA 70.03, QED 0.84
Compound (SMILES): C/C=C/C=C/c1c(CC=C(C)C)cc2c(c1[C@H](Nc1ccccc1C(=O)O)[C@H]1c3c(CC=C(C)C)cc4c(c3[C@@H]3OC(=O)c5ccccc5N3[C@H]1/C=C/C)OC(C)(C)[C@H](O)C4=O)OC(C)(C)[C@@H](O)C2=O
InChIKey: XRTQQWGKSFIWFH-NKNUFQFVSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 947.14, ALogP 10.99, HBA 11, HBD 4, PSA 171.93, QED 0.06
Compound (SMILES): O=C(c1ccc(N2N=C(c3cccc(Br)c3)CC2c2ccc3ccccc3c2)cc1)N1CCOCC1
InChIKey: OJSLAQAZABPSNB-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 540.46, ALogP 6.43, HBA 4, HBD 0, PSA 45.14, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CC/C2=C\C(=O)c2cccc(F)c2)cc1
InChIKey: HRWQLGYNNSIOLB-RVDMUPIBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 374.39, ALogP 2.37, HBA 4, HBD 1, PSA 97.54, QED 0.66
Compound (SMILES): c1cn2cc(-c3cnc4c(n3)NCCO4)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: UMRZARFXLLZDPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 485.55, ALogP 2.25, HBA 11, HBD 2, PSA 104.97, QED 0.44
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2cc3ccccc3s2)cc(OC)c1OC
InChIKey: FPEARQOZGIFEFZ-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 480.63, ALogP 5.24, HBA 6, HBD 1, PSA 60.03, QED 0.5
Compound (SMILES): CC[C@@]12C=C(CN3C(=O)c4ccccc4C3=O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: CQJLVFWZQPGYMB-NAKRPHOHSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 50030 nM (pChEMBL 4.300000190734863)
Descriptors: MW 437.54, ALogP 4.88, HBA 4, HBD 0, PSA 45.55, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc2c(c1)CC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
InChIKey: JNAUIFVEKVIDOY-FQEVSTJZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 514.5, ALogP 5.58, HBA 5, HBD 1, PSA 84.84, QED 0.28
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1-c1ccccc1C2=O
InChIKey: UKFBYTVABAJJEH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human HeLa cells transfected with HRE-firefly luciferase and cytomegalovirus-promoter expressing Renilla luciferase incubated for 12 hrs under 1% O2 condition by dual luciferase reporter gene assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 260.3, ALogP 3.39, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cnco2)n2c(nc3ccccc32)N1
InChIKey: ZFCZKHLUYJCJKH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 338.37, ALogP 3.26, HBA 7, HBD 1, PSA 82.18, QED 0.74
Compound (SMILES): Cc1c2c(ccc3c(NCc4ccc(C(=O)NCC(C)(C)C)cc4)ncnc32)nn1C
InChIKey: AKJGKPUSUCMFKM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 416.53, ALogP 4.21, HBA 6, HBD 2, PSA 84.73, QED 0.51
Compound (SMILES): Cc1c(NCc2ccccc2-c2ccccc2)cnn(C)c1=O
InChIKey: JLOICACPNWZYGI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 305.38, ALogP 3.37, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CC1Cc2cccc3c2N1CCNC3
InChIKey: MTUQMRYBVFKQLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 188.27, ALogP 1.54, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C2CCOCC2)c1
InChIKey: LEQNBKIUGXBMTP-VWLOTQADSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Autotaxin LPC Cascade Assay: The efficacy of the Examples described herein, as inhibitors of ATX are demonstrated and confirmed by pharmacological in vitro assays. The following assays and their respective methods are carried out with the compounds according to the present invention. Activity possessed by the compounds may be demonstrated in vivo. Those skilled in the art will appreciate that a variety of assay formats may be used to determine the activity of the compounds of this invention.Autotaxin LPC Cascade Assay:Assay Buffer:100 mM Tris-HCl, pH=9500 mM NaCl5 mM MgCl25 mM CaCl20.05% Triton X 100Reagents:Enzyme Source Stock conc Working conc. Final conc. Autotaxin X-Chem 4.6 μM 20 nM 5 nM LPC Sigma L5254 8 mM in assay buffer 400 μM 100 μM Choline Oxidase Sigma C5896 50 U/mL in water 0.8 U/mL 0.1 U/mL HRP Sigma P8375 1000 U/mL in water 8 U/mL 1 U/mL Ampliflu Red Sigma 90101 100 mM in DMSO 400 μM 50 μM.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.63, ALogP 2.82, HBA 5, HBD 1, PSA 82.19, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2[C@H]1C[C@H](O)C1
InChIKey: KFZOOQPBZNQBCN-MGCOHNPYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 331.76, ALogP 2.55, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): CONC(=O)c1cn(Cc2cc(O)cc(O)c2)c2ccccc2c1=O
InChIKey: KPEZICXNXYLOPU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 340.34, ALogP 1.75, HBA 6, HBD 3, PSA 100.79, QED 0.63
Compound (SMILES): CNC(=O)[C@H](CC1CCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1)NC(=O)[C@H]1CCCC(=O)N1
InChIKey: SLKUTPSFHQUWLD-SJORKVTESA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 474.61, ALogP 0.86, HBA 6, HBD 3, PSA 125.43, QED 0.56
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: NBQHPIKFURQSJX-WAQYZQTGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 583.69, ALogP 6.03, HBA 4, HBD 5, PSA 129.33, QED 0.1
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCC[C@@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: GGEFNKYUDAADPY-LJQANCHMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.5, ALogP 3.67, HBA 7, HBD 0, PSA 81.73, QED 0.47
Compound (SMILES): CCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: PIVUMJCNAUHUPL-OLHLWXQYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 422.5, ALogP 4.65, HBA 5, HBD 3, PSA 113.29, QED 0.12
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JNDGZJLJIXVGLF-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 570.73, ALogP 6.81, HBA 5, HBD 1, PSA 54.82, QED 0.24
Compound (SMILES): c1cc(-c2nc(NC3CCNCC3)c3c4c(sc3n2)CCCC4)ccn1
InChIKey: FGSYOTHLXJHGRS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant full-length human aPKCzeta using CREBtide as substrate incubated for 3 hrs in presence of ATP by Kinase Glo luminescent assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.51, ALogP 3.8, HBA 6, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccc(F)cc4)n3)cc2)nc1
InChIKey: YJCGQLIAXXQEBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 510.58, ALogP 4.23, HBA 9, HBD 2, PSA 126.83, QED 0.19
Compound (SMILES): COc1cccc(-c2ccc(COC3CN(C#N)C3)cc2)c1
InChIKey: XWMIVCPYFUSWCV-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 294.35, ALogP 3.04, HBA 4, HBD 0, PSA 45.49, QED 0.8
Compound (SMILES): C[C@@H]1C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC[C@H]1C(=O)O
InChIKey: RVOCLWFWWBLIOH-QUJKDZEBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 667.61, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2ccccc2Cl)cc(OC)c1OC
InChIKey: LSWOWMVINVLOQV-OWZKRDHZSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 458.99, ALogP 4.68, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): CCN(CCC/C=C1/OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1
InChIKey: YXFBPMFYVTVYNE-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.47, ALogP 4.52, HBA 5, HBD 0, PSA 48, QED 0.47
Compound (SMILES): N[C@@]1(C(=O)O)C[C@]2(CCCN2)C[C@@H]1CCCB(O)O
InChIKey: PSCPNUVNKVZTRE-DLOVCJGASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 270.14
Compound (SMILES): Cc1cccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: MHDRQXQQWMEREP-QJMCPCMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 584.76, ALogP 7.12, HBA 5, HBD 1, PSA 54.82, QED 0.22
Compound (SMILES): CCCCCCN(CCCCCC)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: CCACHCVWBHKPGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 308.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 529.79, ALogP 5.76, HBA 4, HBD 1, PSA 83.71, QED 0.23
Compound (SMILES): CC[C@@]12C=C(CNC(=S)NC(=O)c3ccc(OC)cc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: UGUZCEQAYOPFLN-UHSQPCAPSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 17030 nM (pChEMBL 4.769999980926514)
Descriptors: MW 500.67, ALogP 4.9, HBA 5, HBD 2, PSA 58.53, QED 0.49
Compound (SMILES): N#CCCN(CCc1ccccc1)CC(=O)N(CC#N)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: KECAIXMRWZWYDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.57, ALogP 1.69, HBA 6, HBD 1, PSA 131.29, QED 0.49
Compound (SMILES): CC(C)(C#N)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(-c2ccccc2)c1
InChIKey: YOJOQDKUUSYTLQ-FQEVSTJZSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of recombinant human full-length His-tagged CAMK1D expressed in baculovirus expression system using autocamtide-2 as substrate preincubated for 15 mins followed by ATP addition and measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 455.57, ALogP 3.71, HBA 7, HBD 3, PSA 133.95, QED 0.52
Compound (SMILES): CC1=C2CCc3c(-c4ccccc4)nc(-c4ccncc4)nc3[C@]2(C)C=C(C#N)C1=O
InChIKey: LBBFWHOPTZFAHE-AREMUKBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 404.47, ALogP 4.76, HBA 5, HBD 0, PSA 79.53, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(COC3(C4CC4)CN(C#N)C3)c(F)c2)cc1F
InChIKey: UQNAYFXNZPLVNU-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 370.4, ALogP 4.1, HBA 4, HBD 0, PSA 45.49, QED 0.72
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(/C=C/c3ccccc3)nc2c1
InChIKey: XYBYIMSNEPYKIJ-FMIVXFBMSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 327.32, ALogP 4.57, HBA 4, HBD 0, PSA 52.33, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FUSSZDFVXWOSHM-WBCJUMAPSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 2439 nM (pChEMBL 5.610000133514404)
Descriptors: MW 2325.78
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(C4CCN(C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: CNEAZWBYXISKKK-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.56, ALogP 5.56, HBA 5, HBD 0, PSA 43.82, QED 0.51
Compound (SMILES): C[C@H]1OC(=O)[C@]2(NCC(=O)O)C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: HJPVFIVUFRUWOI-BCTLWZHMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in KNRK cells assessed as inhibition of agonist-induced intracellular calcium mobilization by fluorimetric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 478.56, ALogP 4.7, HBA 5, HBD 2, PSA 88.52, QED 0.59
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC1CC1
InChIKey: AFOVOYRODSYDMK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.32, ALogP 3.22, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: VUVJUQNDSAIPOG-JBACZVJFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitoxantrone IC50 at 1 uM after 72 hrs by CCK8 assay (Rvb = 50.66 +/- 6.88 nM)
Measurement: IC50 = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 469.58, ALogP 3.49, HBA 5, HBD 2, PSA 100.73, QED 0.63
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC(C)C
InChIKey: LLEBMWLDBMFHNV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL-IPTSPITTTYFFFKKK peptide and ATP as substrate incubated for 60 mins by fluorescence based caliper assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.44, ALogP 3.61, HBA 6, HBD 3, PSA 78.94, QED 0.66
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccccc4)cn3c2)cc1
InChIKey: RCAVBQYIUMUXTI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 410.47, ALogP 5.16, HBA 4, HBD 1, PSA 63.83, QED 0.43
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)COc5ccccc5)C4)cc(C)nn23)cc1OC
InChIKey: WJCOOKMOVRRQDM-OAQYLSRUSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.59, ALogP 3.8, HBA 8, HBD 1, PSA 90.22, QED 0.39
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CSC[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: GTAYPYFUGIRKPJ-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 449.52, ALogP 3.19, HBA 8, HBD 0, PSA 81.73, QED 0.47
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(Nc4ccccc4)cc3)sc2c1
InChIKey: PTZIKDBJCFRPDZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 375.45, ALogP 5.3, HBA 5, HBD 2, PSA 63.25, QED 0.5
Compound (SMILES): CCOC(=O)N1C=C/C(=C2\c3ccc(Cl)cc3CC(O)c3cccnc32)CC1
InChIKey: HPWKQBHTRDJRLM-ZHZULCJRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 396.87, ALogP 4.5, HBA 4, HBD 1, PSA 62.66, QED 0.77
Compound (SMILES): CCCCCNC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: BDIXSSLITTWUQI-KESTWPANSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 558.55, ALogP 6.76, HBA 6, HBD 3, PSA 90.38, QED 0.24
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1
InChIKey: PHWQETUJUHDLNN-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 370.17, ALogP 5.37, HBA 4, HBD 0, PSA 52.33, QED 0.58
Compound (SMILES): COc1ncc(-c2ccc3ncn(C[C@@H](C)C(N)=O)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: OZWFJIOGODEIRL-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.98, ALogP 3.18, HBA 8, HBD 2, PSA 146.27, QED 0.35
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5F)cc4)cccn23)cn1.Cl
InChIKey: RDEVKUSEAMHGFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 480.54, ALogP 5.84, HBA 5, HBD 1, PSA 68.52, QED 0.32
Compound (SMILES): COc1cc2ccnc([C@H](C)c3ccc(OC)c(OC)c3O)c2cc1OC
InChIKey: BYSHLXLOJYWNSC-GFCCVEGCSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human CE2 using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.42, ALogP 4.13, HBA 6, HBD 1, PSA 70.04, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)N3CCN(C)CC3)cc2)n1
InChIKey: LROSTRBOAUSAAK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A (unknown origin) incubated for 30 mins by Kinase Glo luminescent assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 408.46, ALogP 2.51, HBA 8, HBD 1, PSA 110.61, QED 0.7
Compound (SMILES): CCNC(=O)c1cc(C(=O)NC)c(=O)n(Cc2ccccc2)c1
InChIKey: XFWIXXZNFMSKTP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 313.36, ALogP 1.01, HBA 4, HBD 2, PSA 80.2, QED 0.86
Compound (SMILES): CC[C@@]12C=C(CO/C(=N/c3ccc(F)cc3)SC)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: PPRUYTARHWYAHC-IXUGJBATSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 30090 nM (pChEMBL 4.519999980926514)
Descriptors: MW 475.63, ALogP 6.79, HBA 5, HBD 0, PSA 29.76, QED 0.31
Compound (SMILES): CC(=O)c1csc(NC(=O)[C@H]2CNCCN2CCC2CCC(F)(F)CC2)n1
InChIKey: XAAULFWATXYIOV-OAHLLOKOSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of recombinant human N-terminal GST-tagged ATAD2 bromodomain (981 to 1146 residues) expressed in Escherichia coli using biotinylated peptide SGRGK(Ac)GGKGLGKGGAKRHRKVLRDNGSGS as substrate incubated for 3 hrs by TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 400.5, ALogP 2.77, HBA 6, HBD 2, PSA 74.33, QED 0.72
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc(F)cc2)c2cc(-c3nc(CN4CCC(C)CC4)cs3)ccc21
InChIKey: YBOQWIOSDNAARQ-FJEPWZHXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.65, ALogP 5.92, HBA 6, HBD 1, PSA 62.52, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CSC3c3ccc(Cl)cc3)s2)cc1
InChIKey: BZGAJFGXNPCENH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by picogreen dye-based spectrofluorometric method
Measurement: IC50 = 39430 nM (pChEMBL 4.400000095367432)
Descriptors: MW 541.1, ALogP 4.1, HBA 9, HBD 1, PSA 109.33, QED 0.35
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2nc(-c3cnn(C)c3)ncc2C#N)C[C@H]1C
InChIKey: ZXXHAWWIMOPNIX-XJKCOSOUSA-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 p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CC(C)C(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: AHMKSRLWZGMLEO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 530.63, ALogP 5.68, HBA 6, HBD 2, PSA 97.6, QED 0.29
Compound (SMILES): O=c1[nH]c2cc3c(cc2cc1CN(CCO)C(=S)NCc1ccco1)OCCO3
InChIKey: JCAPWCWGGKDVOV-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 415.47, ALogP 1.76, HBA 6, HBD 3, PSA 99.96, QED 0.52
Compound (SMILES): COc1ccc(CC2(CCCCCCC(F)CF)C(=O)NC(=O)NC2=O)cc1
InChIKey: ZJVORNZEDYXDGJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 396.43, ALogP 3.24, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): C=CC(=O)NCCOc1cc(C(OC2CCOCC2)c2ccccc2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: OMVXKKLBMUFPBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 586.64, ALogP 6.61, HBA 5, HBD 3, PSA 101.26, QED 0.12
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](c2ccc(-c3ccccc3)cc2)O1.[I-]
InChIKey: MUQJZAPXKBFEGH-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.43, ALogP 3.52, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): CCC(=O)CCCCCC(Oc1ccc2ccccc2c1)c1ncc(Cc2ccncc2)[nH]1
InChIKey: XCFMNCOBLCFTKZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 441.58, ALogP 6.6, HBA 4, HBD 1, PSA 67.87, QED 0.25
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(C)n(-c3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2C)c(=O)[nH]1
InChIKey: HQAHZUWVVKNTRB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC-K(Ac)GL as substrate by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.65, ALogP 4.11, HBA 6, HBD 5, PSA 145.32, QED 0.13
Compound (SMILES): O=C(NC1CC1)c1cc(Cc2ccc(C(F)(F)F)nc2)c[nH]1
InChIKey: OGTJHCLOYICNNZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.29, ALogP 2.91, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CCn1c(-c2ccc(Br)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: SHHNQVOPQPBWRC-LVZFUZTISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 9067.2 nM (pChEMBL 5.039999961853027)
Descriptors: MW 438.37, ALogP 3.88, HBA 5, HBD 1, PSA 77.45, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccccc1)c1ccc(Cl)cc1
InChIKey: GFECLJIWAGCCIV-FOEZPWHWSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of full-length C-terminal His6 tagged TVMV-pFBgate fused human DGKalpha expressed in baculovirus infected Sf9 insect cells using liposome as substrate preincubated for 10 mins followed by compound addition and measured after 1 hr in presence of ATP by LIPGLO luminescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 509.01, ALogP 4.63, HBA 7, HBD 0, PSA 88.95, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccco4)c(C)nc23)C1
InChIKey: BWVWJSPQZYKWNB-CQSZACIVSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.4, ALogP 2.32, HBA 6, HBD 1, PSA 75.67, QED 0.79
Compound (SMILES): CC1(C)CCCC2=C1C[C@@H](C(=O)O)[C@H](c1ccccc1)C2
InChIKey: DGZJSAYDKDDZNL-JKSUJKDBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 284.4, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)ccc12
InChIKey: HEAZJBVATSYWFQ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 catalytic activity using supercoiled pRYG DNA as substrate measured after 45 mins in presence of ATP by agarose gel electrophoresis
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 513.42, ALogP 6.3, HBA 4, HBD 1, PSA 76.38, QED 0.33
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: VQPWTWAHHMNJBR-XLQCLRHOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 666.61, ALogP 7.26, HBA 4, HBD 5, PSA 129.33, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccc(F)c(F)c2)cc1
InChIKey: QHTJHXXAIVWEIR-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.29, ALogP 2.36, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CN1[C@@H](c2ccc(OCc3ccccc3F)cc2)CC[C@H]1C(N)=O
InChIKey: AIWAPOROUVENTO-MSOLQXFVSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.39, ALogP 3.03, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): Nc1ccc(-c2ccc3ccncc3c2)cc1
InChIKey: LVBSGFYSYKBMIG-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFKC as substrate measured by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 220.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): CCS(=O)(=O)Oc1cccc2ccccc12
InChIKey: HWLRYEWWNVJBAZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using butyrylthiocholine as substrate measured after 15 sec by Ellman's method
Measurement: IC50 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 236.29, ALogP 2.57, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)n3C)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: SXICYQPEXXYOMZ-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 691.53, ALogP 5.24, HBA 9, HBD 2, PSA 130.31, QED 0.32
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2cccc3ccccc23)C1
InChIKey: WNXYNWFSYYZAPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 301.43, ALogP 4.93, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(c1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIKey: PWJWODCOLZLKIZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 539.58, ALogP 4.39, HBA 6, HBD 0, PSA 61.68, QED 0.39
Compound (SMILES): CCc1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1
InChIKey: VBUFZLSUDGCPNO-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 448.77, ALogP 4.48, HBA 5, HBD 2, PSA 84.22, QED 0.71
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccc(F)cc4)n3)cc2)no1
InChIKey: PGDLAIFDDVHUEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 499.55, ALogP 4.43, HBA 9, HBD 2, PSA 127.08, QED 0.2
Compound (SMILES): COc1cc([C@@H]2CC(=O)Oc3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(/C=C/c4ccc(O)cc4)c32)ccc1O
InChIKey: MMFWMMAUSUDYPZ-KYQZKZLUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.56, ALogP 1.6, HBA 12, HBD 7, PSA 195.6, QED 0.12
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CC5(COC5)C4)cc3)c2n1
InChIKey: IUESGRQIZDYJES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.48, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.46
Compound (SMILES): Cc1ncn(CC#N)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: SSBZIXQQXRYQNX-MAUKXSAKSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 447.46, ALogP 4, HBA 5, HBD 1, PSA 91.02, QED 0.75
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1ccccc1
InChIKey: FKJKARGXIBDHQH-CCUPELQVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 435.48, ALogP 3.06, HBA 7, HBD 0, PSA 66.46, QED 0.54
Compound (SMILES): COc1cc(N2CC(NC(=O)c3ccc4c(C)n(C)nc4c3)C2)c(Cl)cn1
InChIKey: SSQRPWSQFSZSQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 3882 nM (pChEMBL 5.409999847412109)
Descriptors: MW 385.86, ALogP 2.56, HBA 6, HBD 1, PSA 72.28, QED 0.75