lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1C/C=C\CN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)[C@@H](CO)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QQXNEKWTYZAZMZ-YLGNQKEUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1527.8
Compound (SMILES): NS(=O)(=O)Oc1ccc2cc(-c3ccc(NC(=O)Cc4ccc(F)c(F)c4)cc3)c(=O)oc2c1
InChIKey: FAJLXCANOIGEDH-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 486.45, ALogP 3.5, HBA 6, HBD 2, PSA 128.7, QED 0.4
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3csc4ccsc34)CC1)CCCC2O
InChIKey: GNKPMACIWWMQOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 430.6, ALogP 3.02, HBA 8, HBD 1, PSA 61.6, QED 0.69
Compound (SMILES): O=C(O)C(CC(=O)C1(S)CCN(C(=O)c2ccccc2)CC1)Cc1ccc(Br)cc1
InChIKey: ZJXCUGXJZPWMAX-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 490.42, ALogP 4.26, HBA 4, HBD 2, PSA 74.68, QED 0.57
Compound (SMILES): Cc1cccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)c1
InChIKey: OMQCRKQPWYXIEX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 327.43, ALogP 5.23, HBA 3, HBD 1, PSA 29.33, QED 0.56
Compound (SMILES): S=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)Nc1ccc(Cl)cc1Cl
InChIKey: LGMCNQXMZUITBG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 519.26, ALogP 7.25, HBA 4, HBD 3, PSA 61.87, QED 0.25
Compound (SMILES): Fc1ccccc1-c1nn2c(-c3ccccn3)nnc2s1
InChIKey: QDEIEUSMSWBXQT-UHFFFAOYSA-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 297.32, ALogP 3.05, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): O=C(Cn1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nn1)Nc1cccc(C(F)(F)F)c1
InChIKey: LBGHHQKZVSKVLL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric method
Measurement: IC50 = 14450 nM (pChEMBL 4.840000152587891)
Descriptors: MW 547.57, ALogP 5.75, HBA 8, HBD 1, PSA 98.48, QED 0.25
Compound (SMILES): Cc1c(CC(=O)O)c2c(Cl)ccnc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: BUBIAPCEJNADFR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at DP2 receptor in human isolated eosinophils assessed as inhibition of DK-PGD2-induced shape change preincubated for 5 mins followed by DK-PGD2 addition measured after 5 mins by flow cytometry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.86, ALogP 3.08, HBA 5, HBD 1, PSA 89.26, QED 0.72
Compound (SMILES): COc1cccc(CNC[C@H]2C[C@@H]2c2cc(F)ccc2OC)c1.Cl
InChIKey: YJYPPXPIOCZZPT-CVLQQERVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(Br)cc3)cc2NC1=O
InChIKey: UEXQCVCUPABHBX-HSZRJFAPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 639.5, ALogP 4.47, HBA 8, HBD 3, PSA 135.3, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2cccc(C(=O)O)c2)cc1F
InChIKey: FLUHFYOPTZLAQG-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 412.4, ALogP 1.23, HBA 6, HBD 3, PSA 133.24, QED 0.44
Compound (SMILES): Cn1c(N2CCNC(c3cccc(Cl)c3)C2)nc(-c2ccncn2)cc1=O
InChIKey: BFNRSTMWRVWTKZ-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 382.86, ALogP 2.04, HBA 7, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): Cn1c(C(=O)Nc2cccnc2)cc2sccc21
InChIKey: GCJLIBXWJKDVRL-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 = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 257.32, ALogP 2.89, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CON(C)C(=O)c1ccc(-c2csc3c(N(C)C4CCN(C(=O)OC(C)(C)C)CC4)ncnc23)cc1
InChIKey: VFHGAHLILSMBQV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 511.65, ALogP 4.83, HBA 8, HBD 0, PSA 88.1, QED 0.45
Compound (SMILES): Cn1c(=O)[nH]c2cc(N3C(=O)c4cccc5c(CCCO)ccc(c45)C3=O)ccc21
InChIKey: OGFBLTYSHLJDTR-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of BRPF3 (592 to 711 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.42, ALogP 2.75, HBA 5, HBD 2, PSA 95.4, QED 0.51
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1ccn[nH]1
InChIKey: NJYPQWMSGWLSMJ-DPWKNNTCSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 374.4, ALogP 2.37, HBA 4, HBD 4, PSA 107.11, QED 0.51
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: PEINCWDADMYOAX-NCCXDUJKSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 818.98, ALogP 1.78, HBA 7, HBD 8, PSA 244.94, QED 0.06
Compound (SMILES): Cc1nc(COc2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)cs1
InChIKey: GMGYEZVGNHJPOR-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 435.38, ALogP 4.81, HBA 6, HBD 1, PSA 50.28, QED 0.62
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: POFVJRKJJBFPII-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 496.66, ALogP 4.68, HBA 9, HBD 2, PSA 82.1, QED 0.47
Compound (SMILES): CC(=O)c1ccc(OCCCCCN2CCN(c3ccccn3)CC2)cc1O
InChIKey: IMGMAVHYEBYBML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 383.49, ALogP 3.36, HBA 6, HBD 1, PSA 65.9, QED 0.53
Compound (SMILES): Cc1cccc(-c2ccc3c(c2C)NC(=O)CO3)c1
InChIKey: WYBIZZSENMKJNE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (672 to 984 residues) expressed in HEK293T cells assessed as inhibition of aldosterone-induced transactivation activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 253.3, ALogP 3.3, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(C(=O)NCc2ccc(F)cc2)CC4)cn1
InChIKey: GFKFAJOPXOJYTI-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 503.54, ALogP 2.01, HBA 9, HBD 2, PSA 126.8, QED 0.43
Compound (SMILES): C=CCc1cc(OC)c(OC(C)C(O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: HMFWYEFLTIOYPR-IWFZROMOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.69, ALogP 7.13, HBA 6, HBD 1, PSA 66.38, QED 0.31
Compound (SMILES): N#CCc1nnc(Cc2nc3ccccc3[nH]2)o1
InChIKey: LUJWTVHNJBXBQP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.24, ALogP 1.6, HBA 5, HBD 1, PSA 91.39, QED 0.75
Compound (SMILES): CC1(C)NC(=O)c2c(Cl)cc(Nc3cc(N)ncn3)c(=O)n21
InChIKey: XRIMGCCVXQKXAF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 320.74, ALogP 1.05, HBA 7, HBD 3, PSA 114.93, QED 0.76
Compound (SMILES): N#Cc1c(F)cc(-c2cccc3ncnn23)cc1F
InChIKey: WWTWZEXZURTRAX-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 256.21, ALogP 2.55, HBA 4, HBD 0, PSA 53.98, QED 0.67
Compound (SMILES): CCN(CC)CCCCCOc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
InChIKey: ZCCVLZJUIKJUDQ-BMRADRMJSA-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 = 18980 nM (pChEMBL 4.71999979019165)
Descriptors: MW 410.56, ALogP 5.24, HBA 4, HBD 1, PSA 50.8, QED 0.36
Compound (SMILES): Cc1cc(OCCN(Cc2ccc3c(c2)OCO3)c2nc(C#N)ncc2F)cc(C)c1Cl
InChIKey: CPODKUQZWXZDIL-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 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 454.89, ALogP 4.57, HBA 7, HBD 0, PSA 80.5, QED 0.52
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCC(=O)O)ccc3C2=O)c(OC)c1
InChIKey: LTASRECSFOJROM-IDUWFGFVSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase assessed as enzyme-substrate-inhibitor complex using varying levels of xanthine as substrate by Line-weaver burk plot analysis
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 356.33, ALogP 2.78, HBA 6, HBD 1, PSA 91.29, QED 0.8
Compound (SMILES): Cc1ccc(NC2CCc3c(sc4ncn(Cc5cccc6cccnc56)c(=O)c34)C2)cc1
InChIKey: GYYDQMMQWJWUMZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 452.58, ALogP 5.33, HBA 6, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): COc1ccc(-n2nc3c(N)nc(C)cn3c2=O)cc1
InChIKey: JXUQLDZBZUFVAH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 271.28, ALogP 0.78, HBA 7, HBD 1, PSA 87.44, QED 0.74
Compound (SMILES): C=C(C)C1=CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O
InChIKey: UQPXBLKJDRUNMR-UQSMOYBCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate after 30 mins
Measurement: IC50 = 23590 nM (pChEMBL 4.630000114440918)
Descriptors: MW 679.13, ALogP 12.95, HBA 3, HBD 1, PSA 46.53, QED 0.13
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2ccsc12
InChIKey: VNXAZAVJEAIILC-ONEGZZNKSA-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 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 540.65, ALogP 6.62, HBA 9, HBD 1, PSA 117.21, QED 0.15
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)C(C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(C)=O)CC1)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: ONBVKLTUVXERKS-UOBYWILFSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1735.06
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1
InChIKey: ITOJSNQMABUYST-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 395.41, ALogP 3.28, HBA 5, HBD 2, PSA 97.46, QED 0.66
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(O)cc2)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: YEVSANTYOWPTLX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 465.47, ALogP 5.33, HBA 8, HBD 2, PSA 106.71, QED 0.34
Compound (SMILES): COc1ccc(/C=N/Nc2nc(=O)[nH]c3[nH]ncc23)cc1
InChIKey: XDKSKWKHJWWVOT-MKMNVTDBSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 284.28, ALogP 1.1, HBA 6, HBD 3, PSA 108.05, QED 0.49
Compound (SMILES): O=C1c2ccccc2NC(c2ccccn2)N1c1ccc(OCCn2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: DACOWXGRVXSCTE-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 537.62, ALogP 6.95, HBA 6, HBD 1, PSA 72.28, QED 0.24
Compound (SMILES): COc1ccc(N2C[C@H]3[C@@H](CS[C@]4(C(=O)Nc5cccc(Br)c54)[C@@H]3c3ccc(Br)cc3)CC2=O)cc1
InChIKey: CINQLVZJEDMXEK-VVAOOJQESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 628.39, ALogP 6.57, HBA 4, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): CC1(C)OCCN(c2cccc(-c3cc(Cl)c4c(N)ncnn34)c2)C1=O
InChIKey: QNKJDNOTCJIIQY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 371.83, ALogP 2.77, HBA 6, HBD 1, PSA 85.75, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)[C@@H]1O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccccc3)[C@@]13NC(=O)C[C@H]3O2
InChIKey: XAFUDMIRNBBUDM-QNHDIUOPSA-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 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 528.61, ALogP 5.31, HBA 4, HBD 1, PSA 67.87, QED 0.39
Compound (SMILES): O=C1c2ccccc2OC1Cc1ccc(O)c(O)c1
InChIKey: PSVKQCKKLNUATG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 27810 nM (pChEMBL 4.559999942779541)
Descriptors: MW 256.26, ALogP 2.28, HBA 4, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(S(=O)(=O)NCCN(C)C)cc2)C1)c1cccc2ccccc12
InChIKey: NIBNVKBNBRPMHY-IRLDBZIGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 466.65, ALogP 3.61, HBA 5, HBD 2, PSA 64.68, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(C)(C)C)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)C(CC(C)(C)C)NC1=O
InChIKey: HBWBMLKOCYUNSK-QFYHAKEISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human GFP-fused ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 40 mins in presence of 17beta-estradiol by fluorescence polarization assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1595.89
Compound (SMILES): C=C(C)c1ccc2c(Cc3cccc(C(=O)O)n3)c(-c3ccccc3)nn2c1
InChIKey: ZRSKQGABHYUEHQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 369.42, ALogP 4.72, HBA 4, HBD 1, PSA 67.49, QED 0.55
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)C(C)C)CC1
InChIKey: FSMNBDKNVOOGTF-NRFANRHFSA-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 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 508.64, ALogP 1.64, HBA 6, HBD 2, PSA 125.12, QED 0.33
Compound (SMILES): Cl.c1ccc2c3c([nH]c2c1)CC(NC1CCOCC1)CC3
InChIKey: KSYCZGHTSFRBDQ-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.38, ALogP 2.79, HBA 2, HBD 2, PSA 37.05, QED 0.88
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)NC3CCN(C4CCCCC4)C3)nc12
InChIKey: OYKBBGDFAVSPDF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using sheared DNA as substrate measured after 1 hr in presence of NAD+
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.44, ALogP 1.8, HBA 4, HBD 3, PSA 104.11, QED 0.78
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccc([N+](=O)[O-])cc4)c3c(=O)n12
InChIKey: JMWNCVXIRFFUJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 587.6, ALogP 3.58, HBA 12, HBD 1, PSA 185.45, QED 0.17
Compound (SMILES): Nc1nc2c(ccn2CC(COCCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: OFIGZZUXNPHUGI-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as the substrate by spectrophotometric method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 440.29, ALogP -0.73, HBA 8, HBD 6, PSA 210.22, QED 0.19
Compound (SMILES): O=C(O)c1ccc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=S)[nH]c2=O)o1
InChIKey: UZFRBCUPGPEJOJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 442.5, ALogP 4.91, HBA 5, HBD 2, PSA 88.23, QED 0.39
Compound (SMILES): COc1cc2c(cc1O)CN1C(=O)OCC1C2
InChIKey: SJIKWWNJSSFFTI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.24, ALogP 1.28, HBA 4, HBD 1, PSA 59, QED 0.8
Compound (SMILES): Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1c1ccccc1)C2
InChIKey: QRVIHLRCMHRVCQ-UTLLKELSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant KOR expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 426.6, ALogP 4.98, HBA 3, HBD 1, PSA 26.71, QED 0.75
Compound (SMILES): CN(CCc1ccc(C(C)(C)C)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: IVVWECVNHGBUAT-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 356.52, ALogP 2.83, HBA 5, HBD 2, PSA 74.07, QED 0.86
Compound (SMILES): Oc1ccccc1/C=C/c1cc(O)c(F)c(O)c1
InChIKey: RILTXHFRAXAVMU-AATRIKPKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate measured at 12 secs interval for 10 mins by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 3.11, HBA 3, HBD 3, PSA 60.69, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: HROQLEWKASEJJL-FQEVSTJZSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.51, ALogP 4.54, HBA 4, HBD 2, PSA 79.79, QED 0.69
Compound (SMILES): C[n+]1c(/C=C/c2cc3ccccc3[nH]2)cc(N2CCOCC2)c2ccccc21.[I-]
InChIKey: FBTQRTOCSHSOBR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 370.48, ALogP 4.15, HBA 2, HBD 1, PSA 32.14, QED 0.55
Compound (SMILES): C[C@H]1CNC(=N)N1CCc1ccc(Cl)nc1
InChIKey: RUBKLGVUMFJSBC-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 238.72, ALogP 1.51, HBA 2, HBD 2, PSA 52.01, QED 0.79
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)n(-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1
InChIKey: XMRLZAVVMIIWID-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.54, ALogP 5.34, HBA 4, HBD 1, PSA 58.36, QED 0.46
Compound (SMILES): CNC(=O)N1CCC[C@H](c2csc(-c3ccccc3NC(=O)c3ncc[nH]3)n2)C1
InChIKey: WYAVPRZAWSGBHO-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.5, ALogP 3.3, HBA 5, HBD 3, PSA 103.01, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(/C=N/n2c(S)nnc2-c2cccnc2)cc1
InChIKey: ZLVOEPHLPMYFJD-RGVLZGJSSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.45, ALogP 3.81, HBA 6, HBD 1, PSA 55.96, QED 0.58
Compound (SMILES): Cc1cnsc1N1CCC2(CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)C1=O
InChIKey: SNUAAINMNKBCLX-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 441.55, ALogP 2.98, HBA 7, HBD 1, PSA 82.97, QED 0.73
Compound (SMILES): C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UJQGHJBZCXNROA-SJKGZIKISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1351.49
Compound (SMILES): O=C1C=C(c2ccc([N+](=O)[O-])cc2)c2c(c(-c3ccccc3)cn2S(=O)(=O)c2ccccc2)C1=O
InChIKey: YKQQKUFEUKWSGY-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to human full length recombinant His-tagged HuR expressed in Escherichia coli Rosetta DH5alpha assessed as inhibition of interaction with single-strand Bi-AU RNA probe by AlphaScreen assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 484.49, ALogP 4.5, HBA 7, HBD 0, PSA 116.35, QED 0.23
Compound (SMILES): COc1cc2nc(C3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: CXHSPDIJBBFXBC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 384.52, ALogP 4.2, HBA 6, HBD 1, PSA 59.51, QED 0.83
Compound (SMILES): C#CC(O)[C@H]1CC[C@]2(OCOC)[C@@H]3CC[C@]4(O)C[C@@H](OCOC)C[C@H]5OC(C)(C)OC[C@]54[C@H]3[C@H](OCOC)C[C@]12C
InChIKey: GWFVRNRITRYEHT-KCUWWNPASA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 582.73, ALogP 2.83, HBA 10, HBD 2, PSA 114.3, QED 0.29
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cccc(O)c1
InChIKey: PTCUSSCTSQTZEN-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIKey: FDPZAWSJSORHNP-XDHOZWIPSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 326.35, ALogP 2.62, HBA 5, HBD 1, PSA 69.15, QED 0.69
Compound (SMILES): NC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: JJUHKRNDDMOYGK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) using KKGRSRSRSRSRSR as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 344.37, ALogP 4.09, HBA 3, HBD 4, PSA 104.03, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)c2ccccc21
InChIKey: SYSATCXGWFAQTN-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 527.57, ALogP 4.96, HBA 5, HBD 1, PSA 82.19, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1-c1ccccc1
InChIKey: RGZDIZCMNGDABB-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 > 16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 506.6, ALogP 4.19, HBA 8, HBD 1, PSA 76.05, QED 0.48
Compound (SMILES): Nc1cccc(C(Cc2cccnc2-c2cc(Cl)cc(Cl)c2)c2cccnc2)n1
InChIKey: DNNDYWJRPGRJRR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 421.33, ALogP 5.8, HBA 4, HBD 1, PSA 64.69, QED 0.44
Compound (SMILES): CC(C)COCCCCCCCCCCC[C@@H]1OC[C@@H](N)[C@@H]1O
InChIKey: ISLQSJQSEVULTD-QYZOEREBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.53, ALogP 3.65, HBA 4, HBD 2, PSA 64.71, QED 0.48
Compound (SMILES): CN1C[C@H](O)[C@@H](n2/c(=N\C#N)[nH]c3cc(/C=C4\c5ccccc5COc5cc(F)ccc54)ccc32)C1
InChIKey: FMRCXWHCSOZFKE-WADMIHMQSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after 2 hrs by Microbeta scintillation counting method
Measurement: Ki <= 10 nM (pChEMBL 8)
Descriptors: MW 481.53, ALogP 3.82, HBA 6, HBD 2, PSA 89.57, QED 0.43
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC=C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SDPNPJFEVFGTNT-DMJQPPRDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1466.76
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)c(F)c2)nn1-c1ccccn1
InChIKey: KBRBXIZYOCIACM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PHOSPHO-AKT IN-CELL WESTERN ASSAY: The resulting chemiluminescence was read with a Luminomitor within 10 minutes to minimize changes in signal intensity. After reading the chemiluminescence, the cells were washed 1× with wash buffer and 1× with PBS by plate washer. The plate was tapped onto paper towels to remove excess liquid from wells and air-dried at ambient temperature for 5 minutes.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 383.43, ALogP 2.6, HBA 8, HBD 2, PSA 94.12, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCCN(Cc3ccccc3)C1)C2
InChIKey: LKYMOSKDWXXCSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1ccc2cc(-c3ccccc3)nn2c1Cn1nc(C(=O)O)cc1C
InChIKey: UGFWWEDIMCNJAR-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.39, ALogP 3.26, HBA 6, HBD 1, PSA 81.65, QED 0.59
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(O)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: KROZKNXHTBFRNQ-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 454.42, ALogP 2.44, HBA 8, HBD 5, PSA 184.09, QED 0.17
Compound (SMILES): c1ccc(-c2nc(CN3CCCN(c4nccc5cccnc45)CC3)cs2)cc1
InChIKey: KMPNLVRREJEJEA-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.54, ALogP 4.47, HBA 6, HBD 0, PSA 45.15, QED 0.5
Compound (SMILES): COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)c(F)c1
InChIKey: FOZFBBKUKXGMND-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP addition measured after 30 mins by IMAP assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 483.57, ALogP 3.09, HBA 9, HBD 0, PSA 73.89, QED 0.43
Compound (SMILES): CCCn1c(Nc2cccc(C(F)(F)F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: VSYYYHKLAUXMCY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 405.42, ALogP 4.95, HBA 5, HBD 2, PSA 75.6, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N(Cc1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIKey: CGDKADYMISCUCS-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 494.41, ALogP 6.64, HBA 3, HBD 0, PSA 46.61, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: YKGKVGZCRHEOMU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.43, ALogP 2.21, HBA 6, HBD 1, PSA 92.26, QED 0.8
Compound (SMILES): Cc1[nH]c(C(=O)NC2CCN(C(=O)CCC(=O)O)CC2)c(Cl)c1Cl
InChIKey: PDXQCNMMQTWDKP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.24, ALogP 2.22, HBA 3, HBD 3, PSA 102.5, QED 0.73
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1O
InChIKey: JMWOZTMZDJYKCC-XGICHPGQSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.23, ALogP 3.48, HBA 4, HBD 2, PSA 78.87, QED 0.62
Compound (SMILES): COc1ccc(CN2CCc3nc4c(N5CCOCC5)nc(-c5cnc(N)nc5)cn4c3C2)cc1
InChIKey: FWPHLCXDKXEMJC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 472.55, ALogP 2.17, HBA 10, HBD 1, PSA 106.93, QED 0.47
Compound (SMILES): CC[C@H]1[C@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: CVAGOWUXEANSJG-NWDGAFQWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 264.71, ALogP 2.09, HBA 3, HBD 1, PSA 64.33, QED 0.89
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(-n3ccnc3)cc1)C(=O)N([C@H]1CCOC[C@@H]1O)C2
InChIKey: BIYOPGCIPREALP-GOTSBHOMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization preincubated for 10 mins followed by acetylcholine addition by Fluo-8-AM dye based FLIPR assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 403.48, ALogP 2.88, HBA 5, HBD 1, PSA 67.59, QED 0.73
Compound (SMILES): COc1ccc(CC(=O)N2CN(c3ccc(N4CCCCC4=O)cc3)C(=O)c3cc(OC)ccc32)cc1
InChIKey: QHVQINGHKZVLOB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 499.57, ALogP 4.41, HBA 5, HBD 0, PSA 79.39, QED 0.5
Compound (SMILES): COc1ccc(C(=O)C(CCC2CCN(Cc3ccccc3)CC2)C(C)=O)cc1
InChIKey: YDLQPOBMELLPLH-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 by spectrophotometric analysis
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 393.53, ALogP 4.78, HBA 4, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): COc1cc(C)c(Cl)cc1-c1cc2c(NCP(=O)(O)O)ncnc2s1
InChIKey: SGVUALIHOKIEBF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 399.8, ALogP 3.88, HBA 6, HBD 3, PSA 104.57, QED 0.56
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCN(CCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: KKWWZCBHIFWDNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 480.03, ALogP 5.35, HBA 3, HBD 2, PSA 65.2, QED 0.39
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1
InChIKey: QWZIDVNWQAJVOG-ABPFYNCLSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 897.11, ALogP 3.99, HBA 9, HBD 4, PSA 182.8, QED 0.13
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
InChIKey: JBDVEYSPMQRWAN-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate by coupled spectrophotometric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 363.4, ALogP 3.3, HBA 5, HBD 2, PSA 106.84, QED 0.53
Compound (SMILES): CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CCN(CC)CC4)cc3OC)nc2N1C(C)C
InChIKey: NVZUHQUNIGVGBQ-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human FLAG-tagged PLK1 expressed in baculovirus infected sf21 cells using Biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 561.67, ALogP 4.32, HBA 10, HBD 2, PSA 124.23, QED 0.41