lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H](CNc1nc(C[C@H](C)c2ccccc2)nc2sc(C(=O)O)c(C)c12)c1ccccc1
InChIKey: CEJBTTPBHVWKOC-OXJNMPFZSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.59, ALogP 5.84, HBA 6, HBD 2, PSA 84.34, QED 0.33
Compound (SMILES): Cc1ncccc1COc1cc(F)c(-c2ccnc(N3CCNCC3)c2)c(F)c1
InChIKey: CBTYKTDJZYPPTF-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.44, ALogP 3.72, HBA 5, HBD 1, PSA 50.28, QED 0.71
Compound (SMILES): CCc1cc2c(C)nc(C)nc2n1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1
InChIKey: RFUAZLCQZXGAQP-BQYQJAHWSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 431.63, ALogP 4.7, HBA 5, HBD 0, PSA 37.19, QED 0.54
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1C(=O)c2ccccc2C1=O
InChIKey: VMDBQXAIUGAYHI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.45, ALogP 2.81, HBA 6, HBD 2, PSA 101.21, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2cncc(F)c2)cc1)NO
InChIKey: UJMSWDIMIKNQKH-AATRIKPKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 25.66 nM (pChEMBL 7.590000152587891)
Descriptors: MW 329.33, ALogP 1.71, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc(C)nc2c(Cc3ccccc3)c[nH]c12.Cl
InChIKey: IWBJHNJQODGGSH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition measured after 10 mins by ELISA method
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 384.48, ALogP 4.95, HBA 4, HBD 1, PSA 54.04, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc2ccn(CCCOc3cc(C)c(Cl)c(C)c3)c2c1
InChIKey: JLFMBAGORNMYFO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.89, ALogP 5.56, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: FRCMFWOHRKPGFG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.29, ALogP 4.3, HBA 4, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): COc1cc(-n2c(C)cc(/C=C3\SC(=O)NC3=O)c2C)ccc1-c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: NPJBGTFYGDGDQQ-IHKZTNIUSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed in Escherichia coli BL21(DE3)pLysS using glutamine substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 531.62, ALogP 5.42, HBA 8, HBD 2, PSA 106.5, QED 0.42
Compound (SMILES): Clc1cc(-c2ccnc(N3CCNCC3)c2)cc(Cl)c1OCc1cccnc1-c1ccccc1
InChIKey: HRSDGDCCGJZJQA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.42, ALogP 6.11, HBA 5, HBD 1, PSA 50.28, QED 0.35
Compound (SMILES): N#Cc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl
InChIKey: LEJTWJZGMMVIOQ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using L-kynurenine as substrate measured after 20 hrs by LC-MS/MS method
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 266.64, ALogP 1.59, HBA 5, HBD 1, PSA 96.23, QED 0.91
Compound (SMILES): COc1ccnc(-c2cccc(C)c2[S+]([O-])c2nc3ccccc3[nH]2)c1
InChIKey: LUPGJVQXJQCKQB-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 363.44, ALogP 4.11, HBA 4, HBD 1, PSA 73.86, QED 0.55
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)NCc3ccc(F)cc3)cc2)o1
InChIKey: PSNLGZJTIXDHBZ-QQXSKIMKSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.52, ALogP 5.52, HBA 5, HBD 2, PSA 112.21, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccc(Br)cc1)CCCC3
InChIKey: ANVBNPRWZYGRQG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 74250 nM (pChEMBL 4.130000114440918)
Descriptors: MW 505.41, ALogP 5.8, HBA 5, HBD 1, PSA 74.44, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: LIRIIFLFWXDDJY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 565.99, ALogP 4.18, HBA 9, HBD 1, PSA 143.72, QED 0.17
Compound (SMILES): CCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@@H]1OC(=O)CCCCCCCCC.[Na+].[Na+]
InChIKey: WXPYQBAWLHDGLW-TXSLKJRISA-L
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production preincubated for 30 mins followed by LPS addition measured after overnight incubation in absence of light by NF-kappaB reporter gene assay
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 647.64, ALogP 3.97, HBA 9, HBD 6, PSA 218.38, QED 0.05
Compound (SMILES): CN(C(=O)COc1cccc2cccnc12)c1ccccc1N1CCOCC1
InChIKey: CQYDFYYQEBTAKH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 377.44, ALogP 3.11, HBA 5, HBD 0, PSA 54.9, QED 0.68
Compound (SMILES): Cc1nc(-c2cnn3c2CN(CC2CCCC2)CC3)c2c(=O)[nH]cnn12
InChIKey: DSOXKWULPMAHIL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.43, ALogP 1.6, HBA 7, HBD 1, PSA 84.11, QED 0.77
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)C(=O)O
InChIKey: INJZQYHSHJHLEI-RGENBBCFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 379.22, ALogP 0.27, HBA 9, HBD 5, PSA 227.36, QED 0.23
Compound (SMILES): CCCCNC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccccc3)cc2NC1=O
InChIKey: YXMKQKZIZXMFTJ-AREMUKBSSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 601.7, ALogP 4.45, HBA 7, HBD 4, PSA 138.1, QED 0.2
Compound (SMILES): COc1ccc(Oc2ccc3cc4n(c(=O)c3c2)C(=S)NC4=O)cc1
InChIKey: MBQXDNGGYJAFEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 352.37, ALogP 2.68, HBA 6, HBD 1, PSA 69.56, QED 0.73
Compound (SMILES): CC(F)(F)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: ICWDCKIPFKRRBX-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.48, ALogP 7.28, HBA 4, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): Cc1nc(N=C(N)N)nc2cc(Br)ccc12
InChIKey: SVOKHUXQPPYMDM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 280.13, ALogP 1.61, HBA 3, HBD 2, PSA 90.18, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1
InChIKey: KCSQENQJCUBRRC-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 460.57, ALogP 5.72, HBA 5, HBD 1, PSA 71.89, QED 0.49
Compound (SMILES): O=C(O)[C@@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: YGMCIJNZJMRLKE-XMSQKQJNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.89, ALogP 3.67, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3c(F)ccc(F)c32)c1
InChIKey: IRQIUOHFOMFUET-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 289.29, ALogP 2.93, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ccc(C(F)(F)F)nn4)C5)cn3)n2)s1
InChIKey: YSKRDGWKNCPQSV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 572.64, ALogP 5.32, HBA 10, HBD 1, PSA 100.03, QED 0.34
Compound (SMILES): Cc1c(Cc2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)nn1-c1nc(C(=O)O)cs1
InChIKey: PUKJKOOHVOFNQN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 454.53, ALogP 3.24, HBA 7, HBD 2, PSA 128.17, QED 0.46
Compound (SMILES): Clc1ccc(/C=C/Cc2nn3c(-c4ccccn4)nnc3s2)cc1
InChIKey: HQWFVFDGGIRTAD-ONEGZZNKSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 353.84, ALogP 4.16, HBA 6, HBD 0, PSA 55.97, QED 0.55
Compound (SMILES): Cc1cc(Nc2cc(N3CCCCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: JNZKENWWCGIHDV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.53, ALogP 4.33, HBA 7, HBD 4, PSA 110.86, QED 0.44
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccccc4C(=O)OCC)c3)nc2n(CCC)c1=O
InChIKey: YINJRYLEFASZJA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 488.55, ALogP 2.8, HBA 9, HBD 1, PSA 116.8, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GXGKPVBYWWNYDE-UGPGGNGJSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 2160.6
Compound (SMILES): CCCOc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: APSBBSNKRNDWTN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 465.59, ALogP 4.1, HBA 5, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): COC(=O)C1=NNc2cc(-c3ccccc3)nn2C1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: WJOUPXRSFOIBCT-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Competitive inhibition of porcine liver carboxylesterase using varying levels of 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.28, ALogP 3.62, HBA 7, HBD 2, PSA 88.74, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: GFEBLWFWQAPHPF-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 484.53, ALogP 1.36, HBA 7, HBD 3, PSA 137.93, QED 0.25
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1
InChIKey: LPGLAJMJNPFEEB-WMZOPIPTSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as reduction of HBV DNA incubated for 5 days by quantitative PCR analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.51, ALogP 1.98, HBA 9, HBD 2, PSA 113.35, QED 0.59
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3F)CC2)ncn1
InChIKey: VZPZQGRLHHCOCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 507.88, ALogP 5.25, HBA 5, HBD 3, PSA 96.01, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@]1(C)CCCCCCCCCCCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: KKOWTLPVBSLPIT-FEHPWCPCSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Inhibition of TAMRA-labeled cRaf peptide binding to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1280.53
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1.Cl
InChIKey: PZRURKATEIHBEZ-CLSOAGJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of Fc-fused BACE1 (1 to 460 residues) (unknown origin) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.61, ALogP 3.4, HBA 4, HBD 3, PSA 81.67, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1)c(C)n2-c1ccc(C)cc1
InChIKey: XXIMBTCYDITJPW-HKBQPEDESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 595.72, ALogP 5.03, HBA 6, HBD 2, PSA 106.5, QED 0.24
Compound (SMILES): COc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC
InChIKey: MYTWFJKBZGMYCS-RXVVDRJESA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 476.58, ALogP 3.82, HBA 7, HBD 2, PSA 101.74, QED 0.36
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccccc3)C(=O)[C@@]12C
InChIKey: XPFSFYYQNTXFRI-JYFCICGUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 419.43, ALogP 3.68, HBA 7, HBD 3, PSA 112.93, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(OC(C)c2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: DVHDXQFGYGFJJO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human N-terminal His-tagged FGFR4 cytoplasmic domain (781 to 133 residues) expressed in baculovirus expression system using tyr 04 peptide as substrate measured within 90 mins by Z-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.39, ALogP 6.12, HBA 7, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: XHONWISZXFLCRH-VEELZWTKSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 372.31, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CCc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)nn12
InChIKey: WATJRODZCIKBCB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.84, ALogP 4.16, HBA 5, HBD 1, PSA 72.42, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NXIJMSYERUBLFR-QVNYDZTLSA-N
Target: Dedicator of cytokinesis protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92608
Assay: Inhibition of Rac1 binding to biotinylated DOCK2 (unknown origin) by ELISA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 4044.89
Compound (SMILES): Cc1ccccc1Cc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1
InChIKey: RCIWGMPJRLNMEL-HKUYNNGSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.41, ALogP 4.82, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): Cc1cc(-c2cccc3ncnn23)ccc1C#N
InChIKey: VWOHQDZHCQQGLW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 234.26, ALogP 2.58, HBA 4, HBD 0, PSA 53.98, QED 0.65
Compound (SMILES): CCCCCCc1c(C(=O)C(C)(C)CCC(=O)O)c2cc(Cl)ccc2n1C
InChIKey: HUBUVNNFEDAIDO-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 391.94, ALogP 6.03, HBA 3, HBD 1, PSA 59.3, QED 0.4
Compound (SMILES): CCCCNc1nc(N)nc2ccn(Cc3cn4ccccc4n3)c12
InChIKey: BPNWDECZZIIHTE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.42, ALogP 2.92, HBA 7, HBD 2, PSA 86.06, QED 0.53
Compound (SMILES): CCCNC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: XHZSACWYOPNPPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.37, ALogP 3.46, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): Cc1c(C(=O)NCc2nc3ccccc3[nH]2)nc2ccc(Cl)cc2c1O
InChIKey: BQOBNNLKPBBCGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.81, ALogP 3.71, HBA 4, HBD 3, PSA 90.9, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(CNc2nc3ccc(OCCC4CCCCN4)cc3s2)cc1
InChIKey: HAKYKVLFZUWNJF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 536.1, ALogP 7.12, HBA 6, HBD 4, PSA 87.31, QED 0.18
Compound (SMILES): CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: ALODLRYLTVWWDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.46, ALogP 3.59, HBA 4, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): COc1ccc2nc(/C=C/c3ccc(O)c(OC)c3)c(=O)n(CC(=O)O)c2c1
InChIKey: RXJXFYYNSASIBG-ZZXKWVIFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 382.37, ALogP 2.37, HBA 7, HBD 2, PSA 110.88, QED 0.67
Compound (SMILES): NCCCCNCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DUELZTVOMUBGEX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of recombinant human topoisomerase-2alpha expressed in Saccharomyces cerevisiae JEL1 harboring topoisomerase1 deletion mutant assessed as reduction in enzyme-mediated [gamma32P]ATP hydrolysis using relaxed pBR322 DNA as substrate after 8 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 1.7, HBA 8, HBD 5, PSA 129.98, QED 0.21
Compound (SMILES): Cn1c(N2CCNC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: FUNQYVHHYVHMGM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 365.41, ALogP 2.13, HBA 6, HBD 1, PSA 63.05, QED 0.77
Compound (SMILES): O=C(O)C1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)OC1
InChIKey: IJJJIHLGDRRLBO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): CC(C)=CCCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZJGWPJWFIGEAFD-UHFFFAOYSA-J
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of recombinant rat GGTase1 expressed in Escherichia coli using GGDP as substrate measured after 2 hrs by dansyl-GCVLS dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.25, ALogP 1.25, HBA 5, HBD 4, PSA 145.77, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: DDQGRQBTSMKNEA-ZBJIVTJNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1861.28
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIKey: ZEWKQKCTPFEECJ-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 376.41, ALogP 4.94, HBA 5, HBD 1, PSA 73.59, QED 0.7
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(C3CN(C4COC4)C3)cn2)c1=O
InChIKey: PJFOJTLHFUGPAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 621.74, ALogP 3.46, HBA 10, HBD 2, PSA 117.75, QED 0.32
Compound (SMILES): C[C@@H]1[C@@H](c2ccc(F)cc2)OC(=O)N1c1cccc(C#N)c1
InChIKey: YESJMOPOKUWXHE-BZNIZROVSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 296.3, ALogP 3.78, HBA 3, HBD 0, PSA 53.33, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccc(F)c(F)c2)cc1
InChIKey: IHZARDTVDRKTHM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 476.49, ALogP 3.21, HBA 7, HBD 2, PSA 128.17, QED 0.44
Compound (SMILES): CC(C)N(C)C(=O)N(C)Cc1cc(F)cc(F)c1F
InChIKey: RWWBZKZDTRIDCO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 274.29, ALogP 3, HBA 1, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCOc1ccc2nc3cc(NCC4=CC=CCC4=S)ccc3c(N)c2c1
InChIKey: VMXQOAWIYMAFDG-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88506
Assay: Inhibition of TAMRA-labelled WNK4 binding to recombinant rat C-terminal GST-fused SPAK (452 to 553 residues) expressed in Escherichia coli BL21 measured for 15 secs by FCS assay
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 375.5, ALogP 5.04, HBA 5, HBD 2, PSA 60.17, QED 0.48
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC2CC3CCC2O3)cc1F
InChIKey: PJIHSPMTVBOMNJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.89, ALogP 3.47, HBA 6, HBD 2, PSA 80.32, QED 0.8
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(CCCc2ccccc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: RDVGZSSWPZESNP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.58, ALogP 6.18, HBA 4, HBD 0, PSA 70.4, QED 0.29
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)cc2)c1
InChIKey: ZBXKCENUEFHXCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 566.66, ALogP 7.34, HBA 6, HBD 4, PSA 111.8, QED 0.14
Compound (SMILES): Cc1ccc(Cn2cc(CNc3c4c(nc5ccccc35)CCCC4)nn2)cc1
InChIKey: LRTXOYQPPVNEBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 383.5, ALogP 4.67, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): N[C@H]1C[C@@]1(F)c1ccc([N+](=O)[O-])cc1
InChIKey: HJZSOKHKIONGRG-DTWKUNHWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 196.18, ALogP 1.49, HBA 3, HBD 1, PSA 69.16, QED 0.58
Compound (SMILES): CNc1nc(CCc2ccc(NC(C)=O)cc2)nc2sc(C(=O)O)c(C)c12
InChIKey: NYXNSMIKDVGNAG-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 384.46, ALogP 3.48, HBA 6, HBD 3, PSA 104.21, QED 0.6
Compound (SMILES): CSCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: GXKLFRIHXYRVFR-YZNLMDIWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1461.76
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4cccc(F)c4)ccc3C)CC2)ncn1
InChIKey: RQRVQHKKOKADDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 419.46, ALogP 3.89, HBA 5, HBD 3, PSA 96.01, QED 0.56
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(C)c1O
InChIKey: ICGSKBBQBPYFGC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 326.42, ALogP 3.85, HBA 4, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: QFOYNDFIBXQVIO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 isoform long bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.42, ALogP 2.66, HBA 5, HBD 1, PSA 77.4, QED 0.78
Compound (SMILES): CCn1c(C(=O)Nc2cccc(COC)c2COc2ccc(OC[C@@H]3CCNC3)cc2)cc2sccc21
InChIKey: XTIUXFVWQDSKHY-HXUWFJFHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 519.67, ALogP 5.69, HBA 7, HBD 2, PSA 73.75, QED 0.27
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN(C)CCOC
InChIKey: VDPBSLCNBPIBGQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 309.46, ALogP 2.09, HBA 6, HBD 2, PSA 76.3, QED 0.61
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(C)C
InChIKey: AHTVZGHNJWEFAC-NRFANRHFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 480.59, ALogP 3.31, HBA 6, HBD 3, PSA 117.09, QED 0.34
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(N3CCSCC3)nc12
InChIKey: SANVHAQNNWQZIJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 408.94, ALogP 3.75, HBA 7, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): C[C@@H](O)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: HENNVFJIHLEGPO-QRWLVFNGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.46, ALogP 2.3, HBA 5, HBD 3, PSA 102.23, QED 0.38
Compound (SMILES): Cn1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCOCC4)c4c2CN(C(N)=O)CC4)CCC3)cn1
InChIKey: UZNAWORAPXOQDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 511.58, ALogP 4.09, HBA 7, HBD 1, PSA 94.44, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2nc3ccccc3n(Cc3ccccc3)c2=O)c1
InChIKey: VJELAGOVJXSLIG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.38, ALogP 3.98, HBA 4, HBD 0, PSA 58.68, QED 0.57
Compound (SMILES): CC1(C)Oc2cc(-c3cccc(OC(F)(F)F)c3)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: XQCVSHDYVMNZRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human N-terminal His-tagged COX2 expressed in baculovirus infected Sf21 insect cells assessed as decrease in PGE2 release using arachidonic acid as substrate preincubated for 15 mins followed by arachidonic acid addition measured after 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.87, ALogP 7.73, HBA 3, HBD 1, PSA 47.14, QED 0.3
Compound (SMILES): Cn1c(C(=O)Nc2cccc(OCc3ccncc3)c2)cc2sccc21
InChIKey: GXBHKOLQVFLATK-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 363.44, ALogP 4.47, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): CC(C)CN1CC(C(=O)Nc2ccc(CN(C)C3CCOCC3)cc2)=Cc2ccc([N+](=O)[O-])cc2C1=O
InChIKey: BSPWQNJFVSHAKT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Positive allosteric modulation of human CCR5 expressed in HEK293T cells co-expressing CAMYEL assessed as increase in CCL4-induced inhibition of forskolin-stimulated cAMP accumulation after 10 mins by BRET assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 506.6, ALogP 4.34, HBA 6, HBD 1, PSA 105.02, QED 0.42
Compound (SMILES): NS(=O)(=O)Oc1ccc2cc(-c3cc(F)c(F)c(F)c3)c(=O)oc2c1
InChIKey: FUFBFPMPBXIIQP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 371.29, ALogP 2.46, HBA 5, HBD 1, PSA 99.6, QED 0.56
Compound (SMILES): CC(C)(C)N1CCN(C(=O)C#Cc2cccc3nc([C@@H]4CCCN4c4ncnc(N)c4C#N)n(-c4ccccc4)c(=O)c23)CC1
InChIKey: YTYADKILQROQGF-MHZLTWQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 601.71, ALogP 3.27, HBA 10, HBD 1, PSA 137.27, QED 0.35
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: SYZDUUPRTIXLRT-MNDPQUGUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 343.41, ALogP 1.34, HBA 4, HBD 1, PSA 92.83, QED 0.91
Compound (SMILES): CCCCCn1cc(C(=O)c2ccccc2OC)c2ccccc21
InChIKey: NJRFLQZVMFTRAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in mouse AtT-20 cells co expressing GIRK by FLIPR assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 321.42, ALogP 5.07, HBA 3, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)CC2CC2)n1
InChIKey: GLWKFUQNDIJFBU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 326.33, ALogP 2.63, HBA 6, HBD 0, PSA 71.27, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)NCCc2cccc3[nH]ccc23)cc1)NO
InChIKey: DFVAUEUMTWHQIL-RMKNXTFCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 using Fluor-de-Lys as substrate after 60 mins by spectrofluorimetric analysis
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 385.45, ALogP 2.21, HBA 4, HBD 4, PSA 111.29, QED 0.28