lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MEKJTABNPYXUNE-AQJXLSMYSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1219.42
Compound (SMILES): CN(c1ccc(/C=C/C(=O)O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: YBOJGPZJNMJSJA-YIXHJXPBSA-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 417.49, ALogP 5.85, HBA 5, HBD 3, PSA 81, QED 0.36
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2ccncc2)CC1
InChIKey: VYWKCEASGDXGCL-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 507.59, ALogP 2.13, HBA 6, HBD 2, PSA 120.94, QED 0.36
Compound (SMILES): CCCCSc1cc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZKNCSFGGLWNCKJ-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 494.7, ALogP 5.81, HBA 4, HBD 2, PSA 75.27, QED 0.32
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(C2CCOCC2)CC1
InChIKey: ZKLIHPOOFUHXRM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 458.53, ALogP 2.35, HBA 9, HBD 1, PSA 100.78, QED 0.5
Compound (SMILES): Cc1c(Oc2cccc(C(=O)O)c2)c2ccccc2n1-c1cnn(C)c1
InChIKey: VCQBLWRYLBZDOX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.37, ALogP 4.16, HBA 5, HBD 1, PSA 69.28, QED 0.6
Compound (SMILES): CCCCCc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RNZKJGJMVKNVAO-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 477.65, ALogP 5.04, HBA 4, HBD 2, PSA 88.16, QED 0.47
Compound (SMILES): CSc1sc(C(N)=O)c2c1-c1oncc1CC2
InChIKey: TXXLEGOAEROBLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 266.35, ALogP 2.32, HBA 5, HBD 1, PSA 69.12, QED 0.85
Compound (SMILES): O=C1CCCC(=O)C1C(=O)COc1ccc(Cl)cc1
InChIKey: PKRKZPOUAOGMDA-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli JM109 using HPPA as substrate after 10 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 280.71, ALogP 2.23, HBA 4, HBD 0, PSA 60.44, QED 0.79
Compound (SMILES): Cc1cc(COc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)cc2=O)nn1C
InChIKey: ZTRRROXFCKAERO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at GPR84 (unknown origin) expressed in cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.53, ALogP 3.31, HBA 9, HBD 0, PSA 89.63, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C(C)=O
InChIKey: OPYKQIUPDCJAJG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 188.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 553.67, ALogP 4.84, HBA 8, HBD 2, PSA 104.62, QED 0.27
Compound (SMILES): O=C(O)C(CC(=O)C1(S)CCCCC1)Cc1ccc(-c2ccccc2)cc1
InChIKey: KMNQIPOXOHRNFD-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 382.53, ALogP 5.19, HBA 3, HBD 2, PSA 54.37, QED 0.65
Compound (SMILES): COc1ccc(-c2cc3nc(N4C[C@@H](C)O[C@@H](C)C4)nc(N4CCOCC4)c3s2)cn1
InChIKey: QXCFZAXKERMQIV-GASCZTMLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.56, ALogP 3.21, HBA 9, HBD 0, PSA 72.84, QED 0.61
Compound (SMILES): O=C(CCCCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: QMDGRZGTYIOOPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to N-terminal His tagged human recombinant JAK2 (1014 to 1132 residues) expressed in Escherichia coli after 60 to 90 mins by LC/MS analysis
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.4, ALogP 2.67, HBA 6, HBD 3, PSA 108.72, QED 0.31
Compound (SMILES): CCC(=O)Nc1cc(Nc2n[nH]c3ccccc23)ccc1N(C)CCN(C)C
InChIKey: UGNJEJYIEUAIFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 9726 nM (pChEMBL 5.010000228881836)
Descriptors: MW 380.5, ALogP 3.65, HBA 5, HBD 3, PSA 76.29, QED 0.56
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1cccc(Cl)c1
InChIKey: KAVRIXXAAAPKPP-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.75, ALogP 2.18, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)S(=O)(=O)CC3)cc1
InChIKey: ZXADRTUZWSITDT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 356.4, ALogP 2.14, HBA 5, HBD 2, PSA 88.4, QED 0.56
Compound (SMILES): CCC(C)(C)C(=O)NCc1ccccc1
InChIKey: YMGUJVAWXVMXMF-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 205.3, ALogP 2.74, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N1CCCN(c2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: NQWTYSNNDRMMQI-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 503.58, ALogP 0.04, HBA 8, HBD 4, PSA 170.5, QED 0.43
Compound (SMILES): CC(C)N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: BCUWRSBWUJESED-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.49, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3ccccc3)nc1)CCC2
InChIKey: QMYRMPQYVOUAQB-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.42, ALogP 2.04, HBA 5, HBD 1, PSA 82.61, QED 0.83
Compound (SMILES): Nc1nc(NCCCCCCNC(=O)c2ccc(-c3sc(N)c(C(=O)c4ccccc4)c3-c3cccc(C(F)(F)F)c3)cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: LBKWWLLQIVWELQ-VNXSDAFKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 830.89, ALogP 5.65, HBA 14, HBD 7, PSA 223.76, QED 0.05
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1SCCCN1CCOCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ALKVCJSJYYETPY-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 566.77, ALogP 4.12, HBA 7, HBD 2, PSA 100.63, QED 0.31
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2coc3ccccc23)cc1F.Cl
InChIKey: KKYFRXFVTIMDCQ-IPZCTEOASA-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 method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.38, ALogP 4.73, HBA 3, HBD 0, PSA 25.61, QED 0.66
Compound (SMILES): O=C(C[C@]1(O)CC[C@@H](Cc2ccc(Cl)cc2)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: QTVZMFVEFDBDPE-FVUUGDKNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.89, ALogP 4.27, HBA 4, HBD 3, PSA 95.33, QED 0.58
Compound (SMILES): CC(=O)c1c(O)c(C(CC(C)C)c2c(O)c3c(c(C(C)=O)c2O)OC(C)(C)C=C3)c(O)c2c1OC(C)(C)C=C2
InChIKey: MAOJOOVKZCEFJE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human A549 cell microsomal membrane-derived mPGES-1 assessed as reduction in conversion of PGH2 to PGE2 preincubated for 15 mins followed by PGH2 addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 536.62, ALogP 6.46, HBA 8, HBD 4, PSA 133.52, QED 0.31
Compound (SMILES): c1ccc(CCC2CN(Cc3c[nH]c4ccccc34)CCO2)cc1
InChIKey: JNSNEWFLCREWMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.44, ALogP 4, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](C)C(N)=O
InChIKey: DQEMNHIUGLTOFP-OCMQTXBHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.0172 nM (pChEMBL 10.760000228881836)
Descriptors: MW 4123.5
Compound (SMILES): O=c1[nH]c(Cc2ccccc2)nc2sc3c(c12)CCCCC3
InChIKey: XMZDRVVDEKXTRX-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 310.42, ALogP 3.84, HBA 3, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)nn1
InChIKey: UAUOYPLPRRWOLB-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 455.52, ALogP 2.06, HBA 6, HBD 1, PSA 95.5, QED 0.61
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1Cc1ccc(OCc2ccccc2F)cc1
InChIKey: UTAPGZSFNPYXQF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 603.1, ALogP 6.53, HBA 7, HBD 3, PSA 117.95, QED 0.16
Compound (SMILES): CN1CCCN(Cc2ccccc2)[C@H](Cc2ccccc2)C1
InChIKey: FXHVHGGUMYYBCU-HXUWFJFHSA-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 membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 294.44, ALogP 3.44, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): C[N+](C)(C)CC#CCOC1=NOCC1.[I-]
InChIKey: XWEOIAMCTHLJJB-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 197.26, ALogP 0.45, HBA 3, HBD 0, PSA 30.82, QED 0.48
Compound (SMILES): CN1CCN(Cc2cn(C(=O)c3ccccc3Br)c3ccc(F)cc23)CC1
InChIKey: MYRSRMMKEDZZMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 430.32, ALogP 3.98, HBA 4, HBD 0, PSA 28.48, QED 0.63
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cn(Cc3ccccc3)cn2)COc2ccccc21
InChIKey: NMALKWDSCYKLFE-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 376.42, ALogP 2.09, HBA 5, HBD 1, PSA 76.46, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: BTRVPFGYGJVUQU-HKBQPEDESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to MCL1 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 614.17, ALogP 6.66, HBA 5, HBD 2, PSA 97.27, QED 0.18
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)cs1
InChIKey: YXKWLEWSXAFUHE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 538.67, ALogP 4.94, HBA 8, HBD 0, PSA 94.6, QED 0.35
Compound (SMILES): O=C1NC(=S)S/C1=C\c1coc2ccccc12
InChIKey: HQJUZPNMTYFBMY-YHYXMXQVSA-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 261.33, ALogP 2.92, HBA 4, HBD 1, PSA 42.24, QED 0.63
Compound (SMILES): CON1C(=O)[C@H](NC(=O)OCCCCC2CCCCC2)[C@@H]1C
InChIKey: MIJBCTJKRMUSHY-GXTWGEPZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 312.41, ALogP 2.62, HBA 4, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): O=S(=O)(Cc1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1)C1CC1
InChIKey: QEOPCZCCWMDUAX-OAQYLSRUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 415.56, ALogP 3.3, HBA 5, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): Cc1cc(NCCCO)n2nc(SCc3ccccc3)nc2n1
InChIKey: ZBSHWMXQVFRVFV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 2.52, HBA 7, HBD 2, PSA 75.34, QED 0.51
Compound (SMILES): COc1c(O)cc2c3c1-c1ccccc1CC3NCC2
InChIKey: NBDNEUOVIJYCGZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1R (unknown origin) transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 267.33, ALogP 2.81, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)Nc1ccncc1
InChIKey: MCLVPSHVIARKSO-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.57, ALogP 4.62, HBA 4, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): COC1=CC(=O)C(=O)C(CCCCCCCCO)=C1OC
InChIKey: ZHBZOZURNWAVFG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of A23187-induced product formation using arachidonic acid as substrate preincubated for 15 mins followed by substrate and A23187 addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 296.36, ALogP 2.29, HBA 5, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): COc1ccc(CNc2cnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc3c2OC)cc1
InChIKey: VMHLMPVYAVHOLL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 592.62, ALogP 6.01, HBA 8, HBD 2, PSA 111.67, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccccc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: CQLXPTMEVADPSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 3736 nM (pChEMBL 5.429999828338623)
Descriptors: MW 591.67, ALogP 4.95, HBA 7, HBD 3, PSA 121.77, QED 0.25
Compound (SMILES): C[C@@]1(Cl)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: CQGVBTRRZXYUGC-VPCXQMTMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase S282T mutant
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 516.61, ALogP -0.86, HBA 11, HBD 6, PSA 244.14, QED 0.18
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LCTZUJGQLQPULD-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 613.82, ALogP 2.42, HBA 8, HBD 4, PSA 122.57, QED 0.32
Compound (SMILES): COc1ccc2nc(-c3cc(O)ccc3O)c(=O)n(CC(=O)O)c2c1
InChIKey: RJYBOJCEFPNCMN-UHFFFAOYSA-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 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 342.31, ALogP 1.57, HBA 7, HBD 3, PSA 121.88, QED 0.62
Compound (SMILES): O=C(c1nnn(-c2cccc3ccccc23)n1)N1CCC(CO)CC1
InChIKey: RODMMJICQSCKCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 >= 4100 nM (pChEMBL 5.38700008392334)
Descriptors: MW 337.38, ALogP 1.66, HBA 6, HBD 1, PSA 84.14, QED 0.79
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1CCCc2ccccc2C1
InChIKey: ZXXIWRWFOAPPJP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 464.52, ALogP 4.74, HBA 5, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3nc(C)ccc23)c2ccc(F)c(O)c21
InChIKey: CIIHIZKWQHRFRR-BGUDKVOASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human glucocorticoid receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 434.43, ALogP 5.73, HBA 4, HBD 3, PSA 65.38, QED 0.46
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(C#N)cc3)c3ccccc23)CC1
InChIKey: NXGQCCLTZSICRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 394.5, ALogP 2.5, HBA 6, HBD 0, PSA 69.34, QED 0.68
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCCNC3)cc2)cc2sccc21
InChIKey: BAJBBYYUVNGYKO-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 [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 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 461.59, ALogP 5.2, HBA 6, HBD 2, PSA 64.52, QED 0.4
Compound (SMILES): CC1(C)OCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc21
InChIKey: IGRYEDIMNMEBBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.38, ALogP 4.14, HBA 7, HBD 3, PSA 101.31, QED 0.58
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(OC(F)(F)F)cc2sc(N3CC=CCC3)nc12
InChIKey: JLZQAPLSDXCVPA-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 438.43, ALogP 4.21, HBA 7, HBD 1, PSA 80.48, QED 0.6
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc2ccc3cccc4ccc1c2c34
InChIKey: BYPLKGHAMXDSGB-AWNIVKPZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 333.39, ALogP 5.88, HBA 2, HBD 0, PSA 29.96, QED 0.23
Compound (SMILES): O=C(CCC1CCCC1)N1CCCC1
InChIKey: QNSQANVPHXTUQU-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis EthR by SPR assay
Measurement: IC50 = 280000 nM (pChEMBL 3.549999952316284)
Descriptors: MW 195.31, ALogP 2.58, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1cc2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c2cc1C
InChIKey: JENSCYWJQSTTOZ-SHTZXODSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 298.43, ALogP 3.53, HBA 4, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(C)c1=O
InChIKey: KDAYICBOZNVFSY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 449.98, ALogP 4.58, HBA 5, HBD 3, PSA 100.43, QED 0.34
Compound (SMILES): Cc1ccc(-c2cnc(N)c(-n3cc(C)nn3)c2)cc1
InChIKey: SRJNTNYYXFMJJU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 265.32, ALogP 2.53, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCN1CCCCC1
InChIKey: GXMWXTXGYXFVDJ-FYWRMAATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.54, ALogP 4.99, HBA 4, HBD 1, PSA 50.8, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)[nH]n1
InChIKey: GQRDQHBEISYDSO-LZYBPNLTSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 302.33, ALogP 1.88, HBA 5, HBD 4, PSA 110.6, QED 0.51
Compound (SMILES): CC(C)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: VTJHGMZHVOXJPG-QGZVFWFLSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 569.56, ALogP 5.15, HBA 7, HBD 2, PSA 118.51, QED 0.32
Compound (SMILES): CCC(CC)Oc1ccc2c(c1)CCN(C(=O)c1cccc(Cl)c1)C2COc1ccc(OC)cc1
InChIKey: ZFGMPVOPIDNVGW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 494.03, ALogP 6.73, HBA 4, HBD 0, PSA 48, QED 0.33
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN(C)C)cc1)c1ccccc1
InChIKey: WNMAXXDDBQOLPI-DQSJHHFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system preincubated for 10 mins followed by FAM-labeled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 492.58, ALogP 5.26, HBA 6, HBD 2, PSA 75.6, QED 0.27
Compound (SMILES): Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(F)cc1
InChIKey: NEEGNYKRJDHJNX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [3H]dofetilide binding displacement assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.52, ALogP 5.55, HBA 3, HBD 0, PSA 17.4, QED 0.57
Compound (SMILES): O=C(CSC(=S)NN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2
InChIKey: AMEYZLRGIFKIJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1
Measurement: IC50 = 0.699 nM (pChEMBL 9.15999984741211)
Descriptors: MW 446.56, ALogP 1.17, HBA 9, HBD 2, PSA 91.85, QED 0.63
Compound (SMILES): COC(=O)c1[nH]c(Cc2ccc(O)cc2)c2oc3ccccc3c(=O)c12
InChIKey: FIBUVEQRGJUWTI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 349.34, ALogP 3.36, HBA 5, HBD 2, PSA 92.53, QED 0.55
Compound (SMILES): NC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: KKKJHPCFHYZPJA-NQIIRXRSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.51, ALogP 3.04, HBA 8, HBD 5, PSA 133.39, QED 0.29
Compound (SMILES): C[C@@]1(C=O)[C@H](O)CC[C@@]2(C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@@]3(CC[C@H]12)CO3
InChIKey: LJPDAOKWTRPQPZ-RZDOUPJZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 435.54, ALogP 5.06, HBA 4, HBD 1, PSA 62.72, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: GGJWXZIZVSUOEY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 521.62, ALogP 4.39, HBA 8, HBD 4, PSA 141.48, QED 0.17
Compound (SMILES): Nc1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)nc(NCCCN3CCOCC3)c2c1
InChIKey: NBULRWWNQWXTQT-RUDMXATFSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 457.5, ALogP 4.54, HBA 6, HBD 2, PSA 76.3, QED 0.4
Compound (SMILES): O=C(/C=C/C#Cc1ccccc1O)NC1=C(C(=O)O)CCCC1
InChIKey: LRWGJXOTGDGXJE-WUXMJOGZSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 311.34, ALogP 2.33, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(O)cc2Cl)c1
InChIKey: FFFUYAAIQHIBGO-SNAWJCMRSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 274.7, ALogP 3.91, HBA 2, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): CCN1C(Nc2nc3ccc(OC)cc3s2)=NCC12CN1CCC2CC1
InChIKey: IANXFXWOSCOLOE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.51, ALogP 2.87, HBA 7, HBD 1, PSA 52.99, QED 0.9
Compound (SMILES): Cc1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(/C=C/C#N)cc4C)c4sccc4n3)CC2)cc1
InChIKey: UPOLOQZPGHKPJO-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 509.68, ALogP 7.02, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1
InChIKey: VZAFGXCWAWRULT-UONOGXRCSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of Halo-tagged histone H3.3 from NanoLuc-tagged full length human PCAF bromodomain expressed in HEK293 cells after 18 hrs by NanoBRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.29, ALogP 2.44, HBA 5, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): O=C1C[C@H]2Oc3ccc(Cl)cc3[C@@H]3O[C@@]4(C(=O)N(Cc5ccccc5)c5ccccc54)[C@@H](c4ccc(Br)cc4)[C@]23N1
InChIKey: WDRLOQIEXFTKNZ-GAWUZERZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 627.92, ALogP 6.42, HBA 4, HBD 1, PSA 67.87, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: PBPXEAHPKCTEAW-KMSCUOMXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 888.83, ALogP 3.39, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1c(Br)c(Br)c(C[C@@H]2C[C@H]2C(=O)O)c(Br)c1OC
InChIKey: MLKYCVYECBSALL-NTSWFWBYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 472.95, ALogP 4.25, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN(C)CC(C)C)c3)c(=O)n12
InChIKey: ULPOBFJXLIDZJG-IBGZPJMESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 515.69, ALogP 4.77, HBA 9, HBD 2, PSA 112.34, QED 0.33
Compound (SMILES): CCc1nc2cc(C)c(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: VBUZZRDEXJVIEQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC (16:0) as substrate after 30 mins by horseradish peroxidase/choline oxidase coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 562.72, ALogP 4.62, HBA 8, HBD 1, PSA 77.21, QED 0.35
Compound (SMILES): N#CCN1CCC(n2c(=O)cnc3cnc4ccc(-c5ccc(N)nc5)cc4c32)C1
InChIKey: BAEYAMDRDPMTJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.44, ALogP 2.36, HBA 8, HBD 1, PSA 113.72, QED 0.42
Compound (SMILES): O=C(O)CCc1nc2cc(Cl)ccc2s1
InChIKey: UMBLVHSXXWQLDL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal Avi-tagged/C-terminal His6-tagged HDAC6 zinc-finger ubiquitin binding domain (1109 to 1215 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) after 30 secs by SPR assay
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 241.7, ALogP 2.97, HBA 3, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: YNFZCLOZANIMIN-QUFBTCJSSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 574.62, ALogP 3.9, HBA 6, HBD 4, PSA 161.54, QED 0.17
Compound (SMILES): Cc1cc(Nc2ccc(C#N)cc2)nc(-c2ccccc2)n1
InChIKey: DOADUGSFXRAUQJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 286.34, ALogP 4.07, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(CNc3cccc(C(=O)NCc4ccccc4C(F)(F)F)c3)n2C)ccn1
InChIKey: VOIYQCDERIEJJM-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 523.52, ALogP 4.4, HBA 7, HBD 3, PSA 113.83, QED 0.32
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc12
InChIKey: FUYYEXHWLUVIMW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 386.34, ALogP 2.65, HBA 8, HBD 0, PSA 140.51, QED 0.29
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Cl)c2F)cc1
InChIKey: IKHLAWPVIAIQDV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 495.65, ALogP 7.27, HBA 1, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): CN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: JFHPNLALJKIFQH-IVZQSRNASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 466.43, ALogP 4.37, HBA 4, HBD 0, PSA 43.86, QED 0.67
Compound (SMILES): O=C1C(c2ccc(Cl)cc2)N(C(=O)c2ccc(Cl)cc2)CCN1Cc1cnc(-c2ccccc2)o1
InChIKey: CEWDZNHEKJNCKS-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.39, ALogP 5.87, HBA 4, HBD 0, PSA 66.65, QED 0.34
Compound (SMILES): NC(=O)Cc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: AMBHFJHBILUQIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 306.37, ALogP 2.31, HBA 4, HBD 2, PSA 80.9, QED 0.73
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCC(=O)Nc3ccc(C(=O)Nc4cccc5cccnc45)cc3)nc12
InChIKey: VADYPHREEXKWAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 residues) expressed in baculovirus infected Sf9 cells using biotinylated NAD+ as substrate measured after 2 hrs
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 477.52, ALogP 4.6, HBA 5, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(F)cc3F)cc2O)n1
InChIKey: SDKJZBQEODPXEQ-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 323.28, ALogP 2.68, HBA 6, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GCKALZNYTZTPLF-BESZUINWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 1153.32
Compound (SMILES): CCCCn1cnc2c(N3CCOC[C@@H]3C)cc(-c3ccc(NC(=O)NCC)cc3)nc21
InChIKey: WFSMNHREZAJPDI-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Kinase-Glo plus luminescence kinase assay or and ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 436.56, ALogP 4.26, HBA 6, HBD 2, PSA 84.31, QED 0.58