lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: OMJFPKKWFFRADK-QYDYLWNGSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 701.85, ALogP 3.14, HBA 9, HBD 8, PSA 219.62, QED 0.04
Compound (SMILES): C#CCOc1ccc(/C=C2\CCn3c2nc2cc(NCCCN(C)C)c(F)cc2c3=O)cc1
InChIKey: SOWWHXMBLYWYSW-XDJHFCHBSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 446.53, ALogP 3.86, HBA 6, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C(F)(F)F)cn4)CC[C@@H]32)C1
InChIKey: AIWVTTHGPMLGPT-UZNJFETESA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 1601 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.56, ALogP 5.49, HBA 4, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: DDNCGNPWKAPRTO-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to recombinant human IL-2 by SPR assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 573.55, ALogP 6.03, HBA 8, HBD 1, PSA 94.7, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccc(N(C)C)c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: UJZUDKOBJGPFMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R 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 15 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 527.67, ALogP 5.17, HBA 7, HBD 3, PSA 88.76, QED 0.23
Compound (SMILES): CCCCCCCCCCCCc1c(O)c(O)cc(OC)c1OC
InChIKey: QMFXQLJYFCBVFD-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.49, ALogP 5.58, HBA 4, HBD 2, PSA 58.92, QED 0.36
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nc32)C1
InChIKey: OUQACONAQJDNGJ-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 623.13, ALogP 4.73, HBA 8, HBD 1, PSA 97.38, QED 0.4
Compound (SMILES): Cn1c(-c2ccnc(NC3CCOCC3)n2)cc2c1CCN(Cc1ccccc1)C2=O
InChIKey: UQFPBBSPMHMAFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 417.51, ALogP 3.27, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC2CCCC2)c1
InChIKey: NJYVMMACYXUWLA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 130.33 nM (pChEMBL 6.880000114440918)
Descriptors: MW 379.46, ALogP 2.37, HBA 6, HBD 2, PSA 91.34, QED 0.79
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4ccccc4)c(F)cc3F)cc1CC2
InChIKey: FLNCMMCXVVJPKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 497.5, ALogP 5.39, HBA 4, HBD 3, PSA 101.29, QED 0.34
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2ncccc21)NCc1ccccn1
InChIKey: ACIJUAXTIRFXDI-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 342.4, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): Cc1cc(C(=O)O)cc2sc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12
InChIKey: WSPLOCBXBHAPIN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 599.63, ALogP 7.45, HBA 8, HBD 1, PSA 97.92, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: SZRPQGHTPYYAMI-GVLRDWILSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 971.26, ALogP -0.18, HBA 11, HBD 14, PSA 370.59, QED 0.03
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccc(C)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: FCCSDYKLOXTQPP-JXMROGBWSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 7.12 nM (pChEMBL 8.149999618530273)
Descriptors: MW 654.6, ALogP 5.91, HBA 8, HBD 1, PSA 103.37, QED 0.28
Compound (SMILES): O=C(NO)c1ccc(NCc2csc3ccc(Br)cc23)cc1
InChIKey: WPCOIJFRGWCUHJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.26, ALogP 4.39, HBA 4, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)(F)F)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: AABPDGGGCNSJFP-QMMMGPOBSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 475.82, ALogP 3.2, HBA 9, HBD 3, PSA 151.19, QED 0.41
Compound (SMILES): Cc1cc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2F)ccn1
InChIKey: RJDUDNJPUMXPBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 442.42, ALogP 6, HBA 5, HBD 0, PSA 52.31, QED 0.36
Compound (SMILES): C[C@@](c1ccc(-c2cnc(N)nc2)nc1)(c1noc(-c2cnn(CC#N)c2)n1)C1CC1
InChIKey: VJOIZFPFILRHQK-OAQYLSRUSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 413.45, ALogP 2.61, HBA 10, HBD 1, PSA 145.22, QED 0.5
Compound (SMILES): Cc1cc(COc2cc(OS(=O)(=O)[O-])cc3oc(-c4ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c4)c(OS(=O)(=O)[O-])c(=O)c23)c(C)cc1COc1cc(OS(=O)(=O)[O-])cc2oc(-c3ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c3)c(OS(=O)(=O)[O-])c(=O)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ACGYSWJGWYYGDN-UHFFFAOYSA-F
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasmin assessed as loss of intrinsic tryptophan fluorescence at 250 uM by spectrofluorometric method
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1375.18
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QMFFCYDQVJUDBI-HVUWTQPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 492.57, ALogP 2.58, HBA 7, HBD 3, PSA 106.61, QED 0.55
Compound (SMILES): COc1ccc(C2C(C#N)=C(NC(=O)CN3CCN(c4ccccc4)CC3)Oc3c2c(=O)oc2ccccc32)c(OC)c1
InChIKey: QOYSJRGYFROFDE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 578.63, ALogP 4.01, HBA 9, HBD 1, PSA 117.27, QED 0.32
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc1n2[C@H](CN2CCOCC2)C[C@H]1Cc1ccccc1
InChIKey: KDHKQAZRLZNKIT-PKTZIBPZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 442.56, ALogP 4.91, HBA 6, HBD 0, PSA 56.32, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: KSLDSZRNSNAHCP-OSLWOPQNSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 2028.48
Compound (SMILES): O=P(O)(O)C(CS)CCc1ccccc1
InChIKey: LBLDLPDKIAZAIG-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 246.27, ALogP 2.1, HBA 2, HBD 3, PSA 57.53, QED 0.55
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(Cl)cc3)cc2NC1=O
InChIKey: VUZWLQCMNZAQCT-HSZRJFAPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 595.05, ALogP 4.36, HBA 8, HBD 3, PSA 135.3, QED 0.28
Compound (SMILES): NCc1ccnc(F)c1
InChIKey: LPEUVSAZSYDINS-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Human LOXL2 Amine Oxidase Activity Assay: LOXL2 amine oxidase activity is evaluated by measuring Amplex Red fluorescence using 10-20× concentrated conditioned media from CHO cells stably expressing human LOXL2. To assay for amine oxidase activity, 10 μL of the concentrated conditioned media is incubated with 2 μL of test compound in DMSO and 73 μL Assay Buffer (50 mM Borate Buffer, pH8) for 2 h at 37° C. After the 2 h incubation, 5 μl of 10 mM 1,5-Diaminopentane (DAP) diluted in Assay Buffer and 10 μl of Amplex Red Mix (8.5 μl Assay Buffer+0.5 μl of 10 mM Amplex Red+1 μl of 500 U/ml Horseradish Peroxidase) are added and the plate mixed and immediately placed on the FlexStaion for fluorescence measurements. Fluorescence is read in kinetic mode every 2 min for 1 hour at excitation=544 and emission=590. The amine oxidase activity is calculated from the slope of the linear portion of the curve
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 126.13, ALogP 0.68, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): CCc1ccc(CCN(C)C2CCN(c3nc(N)n[nH]3)CC2)cc1
InChIKey: KCPPNISJBNUOCB-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human 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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 328.46, ALogP 2.09, HBA 5, HBD 2, PSA 74.07, QED 0.85
Compound (SMILES): Cc1cc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)no1
InChIKey: FVKOYFLAKSGBBV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.36, ALogP 2.33, HBA 8, HBD 1, PSA 104.88, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc3ccccc3n2CC(=O)NCc2ccccn2)o1
InChIKey: COXZOGYEXZWLMM-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 = 73070 nM (pChEMBL 4.139999866485596)
Descriptors: MW 345.4, ALogP 3.92, HBA 4, HBD 1, PSA 60.06, QED 0.6
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CC(=O)N2CCN(C)CC2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: DRLLWWLOQAXXGH-YEDACHSXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FKBP12 expressed in Escherichia coli assessed as inhibition of FK506 mediated FKBP12 binding to calcineurin using serine/threonine phosphatase as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by biomol green dye based spectrophotometric method
Measurement: IC50 = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 904.15, ALogP 3.23, HBA 14, HBD 3, PSA 201.91, QED 0.19
Compound (SMILES): N#Cc1cc2cc(Br)c(O)c(Br)c2oc1=O
InChIKey: BPHVAFNLKLONDJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 2333.46 nM (pChEMBL 5.630000114440918)
Descriptors: MW 344.95, ALogP 2.9, HBA 4, HBD 1, PSA 74.23, QED 0.75
Compound (SMILES): C=C1[C@H]2C[C@H]3C4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@]5(O)CC3([C@@H]1O)[C@@H]7C2
InChIKey: PECUPNIWNQRXJY-WOBFQVEASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylcholine chloride as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 313.44, ALogP 2.14, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3ccncn3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: XOLMGRAGEIGRIX-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.56, ALogP 4.06, HBA 6, HBD 1, PSA 64.6, QED 0.56
Compound (SMILES): CCOc1cc(NC(=O)CCCCCC(=O)Nc2ccccc2N)cc2c1OCC([N+](=O)[O-])=C2
InChIKey: YZKKZTIXDNMFHV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 468.51, ALogP 4.21, HBA 7, HBD 3, PSA 145.82, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LZWWLMPAJOADTQ-RHIRRUEXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHOK1 cell membranes after 30 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 711.95, ALogP -0.58, HBA 10, HBD 9, PSA 278.09, QED 0.05
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccnc4)cc3)c12
InChIKey: XLXUBQMGJVAQIF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 344.38, ALogP 3.97, HBA 4, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): N#CC1=Cc2cn(S(=O)(=O)c3cccc4ccccc34)c3cccc(c23)O1
InChIKey: PSFIYMABNVWJEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.41, ALogP 4.29, HBA 5, HBD 0, PSA 72.09, QED 0.53
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5C[C@@H](C)N(C)[C@@H](C)C5)c(C)c4)nc32)C1
InChIKey: MUXKEVHCFMXAJB-ZEVJAHDQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 888.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 630.77, ALogP 5.16, HBA 8, HBD 1, PSA 97.38, QED 0.38
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NC4CCC4)cc3)c12
InChIKey: JUOMNDDZSZDPDK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 321.38, ALogP 3.61, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3cc(C(F)(F)F)n[nH]3)c2C(N)=O)C(C)(C)O1
InChIKey: IITIFTPSUWOGJB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.43, ALogP 3.43, HBA 5, HBD 3, PSA 110.1, QED 0.71
Compound (SMILES): C#CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: RETKEJUHMKGUFW-FFQJLOJNSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 401.47, ALogP 1.71, HBA 5, HBD 0, PSA 54.37, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: BCKIIDKDXZHTEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as substrate in presence of ATP by Z-LYTE kinase assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 517.61, ALogP 4.65, HBA 8, HBD 2, PSA 87.55, QED 0.3
Compound (SMILES): CSc1nc(Nc2ccccc2)c2ccn(CC(Cl)c3ccccc3)c2n1
InChIKey: FJQQPDTVQFJFJW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Src expressed in Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.93, ALogP 5.88, HBA 5, HBD 1, PSA 42.74, QED 0.25
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(N(CC)CC)cc1O
InChIKey: WYAYYGUHSRNCJQ-LTGZKZEYSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 507.65, ALogP 5.18, HBA 7, HBD 2, PSA 73.63, QED 0.35
Compound (SMILES): CC(C)(C)N1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: NZKBXBZXBCLGRH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of human DCN1-mediated cullin neddylation assessed as reduction in transfer of fluorescein-5-maleimide-tagged NEDD8 from N-terminally acetylated human UBE2M to CUL2-CTD measured for 10 sec by pulse-chase assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 477.53, ALogP 5.73, HBA 4, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2cccc(Oc3cc(CN)ccn3)c2)cc1.Cl
InChIKey: BGTKGPGTVXXSCS-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.39, ALogP 3.59, HBA 5, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: AMTRDAGYBPKFPS-OGKRBCGNSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1595.83
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc[nH]c(=O)c21
InChIKey: LXTIJBUYZHCORC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 316.36, ALogP 4.33, HBA 3, HBD 1, PSA 47.02, QED 0.61
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CNC2)cc1F
InChIKey: KRBZMGJRGYZYBD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.89, ALogP 2.76, HBA 6, HBD 3, PSA 83.12, QED 0.68
Compound (SMILES): S.S.S
InChIKey: PITRLQVCKQARGI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 34.08, ALogP 0.11, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)C3C(C2=O)C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)cc1
InChIKey: HJGDRSSZNLREKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 553.08, ALogP 3.32, HBA 4, HBD 1, PSA 97.54, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccccc1Cl)CCCC3
InChIKey: VDTPCUQTXBXFJD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 460.96, ALogP 5.69, HBA 5, HBD 1, PSA 74.44, QED 0.51
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3nccs3)nc3sc(C)c(C)c23)C1=O
InChIKey: DBDGTNASZUPGNR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human wild-type FLT3 (564 to end residues) D835Y mutant expressed in baculovirus infected sf21 cells using Abltide as substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 21.44 nM (pChEMBL 7.670000076293945)
Descriptors: MW 371.45, ALogP 3.07, HBA 8, HBD 1, PSA 88.08, QED 0.71
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccccc3S(N)(=O)=O)c12
InChIKey: BPVCLISCVQALND-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.33, ALogP 0.73, HBA 6, HBD 3, PSA 151.54, QED 0.63
Compound (SMILES): COc1ccccc1CN(C)CCNC(=O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: UPSZMGCFGBQPNK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 14030 nM (pChEMBL 4.849999904632568)
Descriptors: MW 548.59, ALogP 3.82, HBA 9, HBD 2, PSA 119.7, QED 0.27
Compound (SMILES): O=C(CNc1ccccc1Cl)N/N=C/c1ccncc1
InChIKey: CRCXVUPEEHXBFZ-GIJQJNRQSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 288.74, ALogP 2.3, HBA 4, HBD 2, PSA 66.38, QED 0.66
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccncn1
InChIKey: XSCKDAQIWACLGU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 435.44, ALogP 3.09, HBA 7, HBD 2, PSA 97.62, QED 0.46
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CN(c4nc5cc(Cl)ccc5o4)CC32)c1
InChIKey: JWCHVZKNVFIZEJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 448.91, ALogP 3.72, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: KMYGGZYNDYWFNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged human recombinant JAK2 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.4, ALogP 5.18, HBA 3, HBD 3, PSA 77.59, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: RCORIQNPILXJRC-MYOMABOUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R 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 914.87, ALogP 3.91, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)ccc3C)cc12
InChIKey: LUIDEMBRIXHMJX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 520.56, ALogP 5.78, HBA 5, HBD 2, PSA 97.12, QED 0.3
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3nccs3)c(C)c2)ncn1
InChIKey: QLRVUAWHXYPDCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.41, ALogP 3.72, HBA 7, HBD 3, PSA 101.06, QED 0.64
Compound (SMILES): NC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIKey: KACCGMRCUUFUSQ-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by caliper assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 419.51, ALogP 3.55, HBA 7, HBD 4, PSA 113.16, QED 0.35
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIKey: VQKRYESCJYNAOI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]NMS from human mAChR1 receptor expressed in F1pIn CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 408.46, ALogP 2.06, HBA 6, HBD 1, PSA 82.02, QED 0.7
Compound (SMILES): Cc1nc(-c2cccc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c2)no1
InChIKey: LQDSPOUZGCEGTF-HXUWFJFHSA-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 ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 379.46, ALogP 3.58, HBA 6, HBD 1, PSA 71.62, QED 0.68
Compound (SMILES): COc1cc(OC)cc(/C(=N\NC(N)=S)c2cc(Br)cc(Br)c2)c1
InChIKey: WEMAYPWYCKKXGC-HKWRFOASSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin-B using Z-RR-AMC as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by fluorometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.19, ALogP 3.81, HBA 4, HBD 2, PSA 68.87, QED 0.39
Compound (SMILES): O=C(COc1ccc2cc(C(=O)Nc3cccc(Cl)c3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: VLVYSVPEIDIMGU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5B SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 636.87, ALogP 4.38, HBA 7, HBD 6, PSA 200.95, QED 0.13
Compound (SMILES): COc1ccc2cccc(C(CO)CNC(=O)C(F)F)c2c1
InChIKey: XZEYGNFLOALHLU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 309.31, ALogP 2.31, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WMJHSRKPVWJMCZ-IXQSKEPISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 949.17, ALogP -1.4, HBA 13, HBD 10, PSA 330.42, QED 0.09
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1c(NC(=O)C(F)(F)I)sc2c1CCCCC2
InChIKey: KQAJYDGVGGEVQF-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells assessed as reduction of ATP-induced in chloride conductance preincubated for 5 mins followed by ATP addition by short-circuit current assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 508.3, ALogP 5.37, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): Cc1ccc([C@@H]2C(=O)N([C@H]3CC[C@H](N)CC3)[C@H]2c2ccc(C#N)cc2)cc1
InChIKey: TTXJPBZNVLUHPV-CMOCDZPBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3(1-21)K4(Me1) biotin peptide as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.47, ALogP 3.8, HBA 3, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(C(=O)c4ccccc4)C3)c(N)c2c1C
InChIKey: JTHGDLMFBPVMCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 381.46, ALogP 2.14, HBA 6, HBD 2, PSA 101.21, QED 0.72
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(N5CCN(C)CC5)c4)cc3)c12
InChIKey: FTTJIZHHPOGNQH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 441.54, ALogP 4.33, HBA 5, HBD 3, PSA 89.18, QED 0.44
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(F)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: SPWDWBNBYDZNLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 396.43, ALogP 2.09, HBA 6, HBD 1, PSA 96.83, QED 0.72
Compound (SMILES): c1ccc(-c2ncc(Cn3ccnc3)s2)cc1
InChIKey: NUOKAYKVYQKAGV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 241.32, ALogP 3.05, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cn1c(C#N)ccc1-c1c(F)cc(O)cc1C#N
InChIKey: QAYBNSYGFVJGIC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 241.22, ALogP 2.28, HBA 4, HBD 1, PSA 72.74, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(C(=O)O)c(F)c2)cc1
InChIKey: QAAWIANKHPYHEF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 329.37, ALogP 3.75, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): Cc1c(CN(C)C)c2ccccc2n1S(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1
InChIKey: WTONDBZBMJDORG-JLHYYAGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal GST-tagged HDAC2 expressed in insect cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 413.5, ALogP 2.77, HBA 6, HBD 2, PSA 91.64, QED 0.37
Compound (SMILES): CC(C)(CCN)CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: NRNCSKFZIIWUCS-PKTZIBPZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 392.59, ALogP 3.85, HBA 4, HBD 2, PSA 54.18, QED 0.75
Compound (SMILES): O=C(Nc1ccc(CN2CCNCC2)cc1)c1n[nH]cc1Nc1ncnc2sccc12
InChIKey: JGWMRHPAGIJSBO-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 434.53, ALogP 2.82, HBA 8, HBD 4, PSA 110.86, QED 0.37
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3cccc([N+](=O)[O-])c3)n2)c1
InChIKey: GAEVXDNVGRCDCS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 416.4, ALogP 3.5, HBA 8, HBD 1, PSA 125.07, QED 0.38
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@@H]4CO)cc3)cc2n1CC1CCCC1
InChIKey: PFTAYRSHZDFPPJ-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate assessed as reduction in C17-S1P formation preincubated for 30 mins with substrate measured after 15 mins by LC-MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.57, ALogP 5.16, HBA 4, HBD 1, PSA 41.29, QED 0.62
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccccc3)c12
InChIKey: AIGCPZYQUFVGJI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.25, ALogP 2.08, HBA 4, HBD 2, PSA 91.38, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NNC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GFKRRSIEQSCIEB-MPYLLPLASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 993.18, ALogP -2.45, HBA 14, HBD 12, PSA 385.54, QED 0.06
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2Cl)CC1
InChIKey: YJJYVESVSULNDF-WKILWMFISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 464.92, ALogP 5.74, HBA 5, HBD 2, PSA 62.45, QED 0.51
Compound (SMILES): Cc1ccc(-c2noc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIKey: ZXGYJOAZMNWOJL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 441.35, ALogP 5.54, HBA 4, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: FEFWDDKHEOVPCG-VOOUCTBASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1569.82
Compound (SMILES): CC(=O)c1ccc(-c2ccc3ncc4nnn([C@@H](C)c5ccc(F)cc5)c4c3c2)s1
InChIKey: GQCCZDULCKMJJX-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 416.48, ALogP 5.66, HBA 6, HBD 0, PSA 60.67, QED 0.35
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCOc2ccc3ccc(=O)oc3c2)cc1
InChIKey: XPVSTWDEGVQKPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 393.48, ALogP 4.29, HBA 4, HBD 1, PSA 68.54, QED 0.46
Compound (SMILES): CC1(C)SCc2ccc(cc2)CSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O.O=C(O)C(F)(F)F
InChIKey: LWTVTLQNSDNFSY-HIFPYCRASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting method
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 749.96, ALogP 2.9, HBA 9, HBD 7, PSA 199.95, QED 0.18
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1ccc[nH]1
InChIKey: UAOAZHODUCLNFA-JKALPCAWSA-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 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.41, ALogP 2.97, HBA 3, HBD 4, PSA 94.22, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H](Nc2ncc(C(N)=O)c3sc(-c4ccccc4)cc23)CN1
InChIKey: YOBHCQJXGBXPSY-OCCSQVGLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 366.49, ALogP 3.61, HBA 5, HBD 3, PSA 80.04, QED 0.66
Compound (SMILES): CCn1ncc2nccc(Nc3cc(-c4cc(C)ccc4F)ncc3C)c21
InChIKey: DHSFEKNIGRATPA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.42, ALogP 5.01, HBA 5, HBD 1, PSA 55.63, QED 0.55