lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(Cc1cc(OC(F)(F)F)ccc1O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: GUMNJMLKNVBADL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 505.38, ALogP 6.41, HBA 4, HBD 2, PSA 52.93, QED 0.41
Compound (SMILES): CCCCN(Cc1cc(Cl)cc(Cl)c1O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: VBTYDVKMVDEHCS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 490.27, ALogP 6.82, HBA 3, HBD 2, PSA 43.7, QED 0.42
Compound (SMILES): CCCCN(Cc1cc(Cl)ccc1O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KJVVCZBQRYYDRM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 455.83, ALogP 6.16, HBA 3, HBD 2, PSA 43.7, QED 0.49
Compound (SMILES): CCCCN(Cc1ccc(O)c(Cl)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WOBTZYHUGUOYFA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 455.83, ALogP 6.16, HBA 3, HBD 2, PSA 43.7, QED 0.49
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@@H](O)[C@](F)(CO)C3)c[nH]c12
InChIKey: VFUSATHXTREUCA-PRHODGIISA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase assessed as slow onset inhibition constant by xanthine-oxidase coupled assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 282.27, ALogP -0.87, HBA 5, HBD 4, PSA 105.24, QED 0.59
Compound (SMILES): O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCCN(CCO)CC1
InChIKey: SKIAOPZHWKLNDO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 406.49, ALogP 1.65, HBA 5, HBD 2, PSA 89.53, QED 0.67
Compound (SMILES): O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SC1CCCCC1
InChIKey: ZOGYHDPVTRRFRA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 882.35 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.97, ALogP 5.48, HBA 5, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): COc1ccc2c(c1)C=C/C(=C\c1sc3ccccc3[n+]1C)N2C
InChIKey: HIRNGMIIEYFTDX-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.45, ALogP 4.24, HBA 3, HBD 0, PSA 16.35, QED 0.65
Compound (SMILES): CC(C)Nc1ccc(Nc2ccnc3cc4ccccc4cc23)cc1
InChIKey: ZKHLFXGNCPJHKW-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.43, ALogP 5.95, HBA 3, HBD 2, PSA 36.95, QED 0.45
Compound (SMILES): CCOC(=O)c1cnc2c(C)c(C)ccc2c1NCCCN(C)C
InChIKey: LMUYWIWNNMDOGM-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.44, ALogP 3.39, HBA 5, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): CC1=CC(C)(C)N=C(Nc2nc(C)c3cc(C)cc(C)c3n2)N1
InChIKey: NXZXRPKKYIPBNO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.42, ALogP 3.61, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): CN(C)CCc1cc2c(c3c1ccc1ccccc13)OCO2
InChIKey: FXTBDJZGDJJCQU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.37, ALogP 3.83, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1
InChIKey: GPTQJKRCZSLCPD-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.03, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CN1CCN(c2cc(-c3c[nH]cn3)nc(N)n2)CC1
InChIKey: MCSLSGYTPAVGEY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 259.32, ALogP 0.2, HBA 6, HBD 2, PSA 86.96, QED 0.8
Compound (SMILES): CN1CCN(c2cc(-c3cn(C)cn3)nc(N)n2)CC1
InChIKey: HOVCESIYOTYPFP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 273.34, ALogP 0.21, HBA 7, HBD 1, PSA 76.1, QED 0.84
Compound (SMILES): CN1CCN(c2cc(-c3cn[nH]c3)nc(N)n2)CC1
InChIKey: VFVAYAJYQHUFEX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 259.32, ALogP 0.2, HBA 6, HBD 2, PSA 86.96, QED 0.8
Compound (SMILES): CN1CCN(c2cc(-c3cnn(C)c3)nc(N)n2)CC1
InChIKey: JKUYPAIMJPEWND-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 273.34, ALogP 0.21, HBA 7, HBD 1, PSA 76.1, QED 0.84
Compound (SMILES): CN1CCN(c2cc(N3CCNC3=O)nc(N)n2)CC1
InChIKey: JWFOFYPLOPEWKE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 277.33, ALogP -0.66, HBA 6, HBD 2, PSA 90.62, QED 0.75
Compound (SMILES): CN1CCN(c2cc(-n3ccccc3=O)nc(N)n2)CC1
InChIKey: OJHQVXKWXRZSKG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 286.34, ALogP -0.04, HBA 7, HBD 1, PSA 80.28, QED 0.83
Compound (SMILES): O=C(c1ccco1)N1CCC(OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: FVVHYUGPXSRXAE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 597.54, ALogP 5.16, HBA 6, HBD 1, PSA 78.26, QED 0.41
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCOC1(c3ccc(Cl)c(Cl)c3)CCN(S(=O)(=O)c3ccccc3)CC1)CC2
InChIKey: IMAJGQONDPJLSO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 643.64, ALogP 5.12, HBA 6, HBD 1, PSA 82.19, QED 0.37
Compound (SMILES): N[C@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)O
InChIKey: VSGUEKZRMJVQOH-ZCFIWIBFSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR1 expressed in Sf9 cells
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 239.23, ALogP -1.56, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): N[C@@H](CCn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)O
InChIKey: VNLIOUNPWXFAOX-ZETCQYMHSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR1 expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP -1.17, HBA 5, HBD 3, PSA 118.18, QED 0.62
Compound (SMILES): N[C@@H](CCn1c2c(c(=O)n(CC[C@H](N)C(=O)O)c1=O)CCC2)C(=O)O
InChIKey: RPYXYQHRAXAOCI-UWVGGRQHSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR1 expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP -1.9, HBA 8, HBD 4, PSA 170.64, QED 0.42
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CSC2)C(=O)O
InChIKey: PETHBUJXGHVGGK-YFKPBYRVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at cyclothiazide-desensitized human flip iGluR1 expressed in CHO-K1 cells by whole cell patch-clamp method
Measurement: EC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 257.27, ALogP -1.3, HBA 6, HBD 3, PSA 118.18, QED 0.62
Compound (SMILES): CC1(C)Cc2c(n(C[C@H](N)C(=O)O)c(=O)[nH]c2=O)C1
InChIKey: UCJXLBUMFLKZEX-ZETCQYMHSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR1 expressed in Sf9 cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 267.29, ALogP -0.93, HBA 5, HBD 3, PSA 118.18, QED 0.65
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2sccc21)C(=O)O
InChIKey: XTASTURWHDUENT-BYPYZUCNSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at cyclothiazide-desensitized human flip iGluR1 expressed in CHO-K1 cells by whole cell patch-clamp method
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 255.25, ALogP -0.84, HBA 6, HBD 3, PSA 118.18, QED 0.66
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2ccccc21)C(=O)O
InChIKey: ZYJNLAXHRRAHRR-ZETCQYMHSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR1 expressed in Sf9 cells
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 249.23, ALogP -0.9, HBA 5, HBD 3, PSA 118.18, QED 0.65
Compound (SMILES): O=C1N=C(NC2CCCCC2)C2(CCN(c3ccc(F)cc3)CC2)N1c1cccc(F)c1
InChIKey: ZWOBSDHHHCJSBJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.52, ALogP 5.26, HBA 3, HBD 1, PSA 47.94, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)cc1
InChIKey: VXIOVOURIXSOTD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 491.61, ALogP 5.08, HBA 4, HBD 2, PSA 77.04, QED 0.61
Compound (SMILES): O=C1N=C(NC2CCCCC2)C2(CCN(Cc3cccc(-c4ccccc4)c3)CC2)N1c1cccc(F)c1
InChIKey: JPHRZSOAJYCXBN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 510.66, ALogP 6.79, HBA 3, HBD 1, PSA 47.94, QED 0.41
Compound (SMILES): Cc1ccccc1-c1cccc(CN2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)c1
InChIKey: QQZNFBADZFMIHT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 524.68, ALogP 7.1, HBA 3, HBD 1, PSA 47.94, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(C)=O)CC3)Oc3ccccc32)cc1
InChIKey: FRQAQFHWDSUWKR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.54, ALogP 4.37, HBA 3, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C)CC3)Oc3ccccc32)cc1
InChIKey: CGFZALLTDMGGLZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 390.53, ALogP 4.46, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CCN1CCC2(C=C(c3ccc(C(=O)N(CC)CC)cc3)c3ccccc3O2)CC1
InChIKey: JWSGQVIHPUUGDX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 404.55, ALogP 4.85, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3c(O)cccc32)cc1
InChIKey: UIGPHCALDFFENP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccccc2F)cc1
InChIKey: VCOOEYPSADALRU-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 382.46, ALogP 1.77, HBA 5, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2cccc(F)c2)cc1
InChIKey: KOUBSKOINXGPDQ-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 382.46, ALogP 1.77, HBA 5, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(F)cc2)cc1
InChIKey: UIYAXTSPCMGFJE-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 382.46, ALogP 1.77, HBA 5, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(F)c(F)c2)cc1
InChIKey: MKOGVIYZVVVIRD-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 400.45, ALogP 1.91, HBA 5, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccccc2O)cc1
InChIKey: KTKAZRZBDAAGEN-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.47, ALogP 1.34, HBA 6, HBD 4, PSA 107.89, QED 0.46
Compound (SMILES): CCCCCCCCCCCC[P+](C)(C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: QCMHKGWUOSRYCF-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.39, ALogP 4.23, HBA 3, HBD 3, PSA 117.89, QED 0.27
Compound (SMILES): CCCCCCCCCCOc1cc(CC(P(=O)([O-])O)P(=O)(O)O)c[n+](C)c1
InChIKey: PUCSJEGLZHMUSS-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 437.41, ALogP 2.62, HBA 4, HBD 3, PSA 131, QED 0.23
Compound (SMILES): CCCCCCCCCCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: QYJHUOZDBUEKQC-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.38, ALogP 2.54, HBA 4, HBD 3, PSA 131, QED 0.24
Compound (SMILES): CCCCCCCCCCCCN(C)CC(P(=O)(O)O)P(=O)(O)O
InChIKey: FQYMJTHEUPKDPQ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.39, ALogP 3.52, HBA 3, HBD 4, PSA 118.3, QED 0.25
Compound (SMILES): CCCCCCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: CKVZALDMCXZCGA-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.38, ALogP 2.71, HBA 3, HBD 3, PSA 121.77, QED 0.26
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC[C@@H](N)Cc3ccccc3)c21
InChIKey: YZFPZLRYEFAFRR-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.55, ALogP 2.54, HBA 10, HBD 3, PSA 151.13, QED 0.33
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCNC3)c21
InChIKey: ATYOXMQKXVJYSG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.47, ALogP 1.19, HBA 10, HBD 3, PSA 137.14, QED 0.53
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21
InChIKey: KGPGFQWBCSZGEL-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): CCCCN(Cc1cc(Cl)c(O)c(OC)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZFFZFXPMACXICV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 485.85, ALogP 6.17, HBA 4, HBD 2, PSA 52.93, QED 0.44
Compound (SMILES): CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QKFWYOZIIUVZRC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 499.88, ALogP 6.48, HBA 4, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): CCCCN(Cc1cc(Cl)c(O)c(Cl)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: TYYLMKBOWXDDCT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 490.27, ALogP 6.82, HBA 3, HBD 2, PSA 43.7, QED 0.42
Compound (SMILES): CCCCN(Cc1cc(Cl)cc(Cl)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: YBGOHLSRWRGQOX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 474.27, ALogP 7.11, HBA 2, HBD 1, PSA 23.47, QED 0.43
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(CCO)CC1
InChIKey: DRIHFTMAXLFLFW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 424.48, ALogP 1.79, HBA 5, HBD 2, PSA 89.53, QED 0.65
Compound (SMILES): O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCCN(Cc2ccccc2)CC1
InChIKey: MUWNWTRIOCVHAR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.56, ALogP 3.86, HBA 4, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CCCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIKey: BGVHHYHIASFHBT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 454.55, ALogP 2.01, HBA 5, HBD 1, PSA 103.44, QED 0.64
Compound (SMILES): O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCCN(C(=O)N2CCOCC2)CC1
InChIKey: ONYUSAYXJHUYGG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.55, ALogP 2.11, HBA 5, HBD 1, PSA 98.84, QED 0.63
Compound (SMILES): CCN(CC)CCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12
InChIKey: FCDSTYYADHPQEM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.54, ALogP 4.11, HBA 8, HBD 1, PSA 76.81, QED 0.38
Compound (SMILES): Cc1cc(NCCN2CCCCC2)c2ccc3ccccc3c2n1
InChIKey: QITUAKDIBCEXLI-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 319.45, ALogP 4.59, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CN(C)CC/N=c1\cc(-c2ccccc2)oc2ccc(Cl)cc12
InChIKey: CGCPHTXCNKUKRK-HEHNFIMWSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 326.83, ALogP 4.22, HBA 3, HBD 0, PSA 28.74, QED 0.72
Compound (SMILES): CC1CCCC(C)N1CCNc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: QDGKQVCGNWUIFT-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 400.53, ALogP 4.62, HBA 6, HBD 1, PSA 58.35, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(N2CCNCC2)nc(-n2cccc2)n1
InChIKey: YCRQTTINJYMZKH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 285.39, ALogP 1.97, HBA 5, HBD 1, PSA 45.98, QED 0.92
Compound (SMILES): CN1CCN(c2cc(C(C)(C)C)nc(N)n2)CC1
InChIKey: BQCKWNHOLCQFLT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 249.36, ALogP 1.11, HBA 5, HBD 1, PSA 58.28, QED 0.81
Compound (SMILES): O=C(c1ccco1)N1CCC(OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: AAFIDRUCDKVRAX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 583.52, ALogP 4.77, HBA 6, HBD 1, PSA 78.26, QED 0.43
Compound (SMILES): O=C(C1CCCC1)N1CCC(OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: BDGIQNNCLSFLPH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 585.58, ALogP 5.06, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCOC1(c3ccc(Cl)c(Cl)c3)CCN(S(=O)(=O)c3ccccc3)C1)CC2
InChIKey: RXBIVTVHJAPOFO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 629.61, ALogP 4.73, HBA 6, HBD 1, PSA 82.19, QED 0.39
Compound (SMILES): O=C1CC(CCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: FBZOHKINQDHYRF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 577.56, ALogP 5.48, HBA 4, HBD 1, PSA 55.89, QED 0.4
Compound (SMILES): O=C1CC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: RVQFDCYLUPNTJZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 591.58, ALogP 5.87, HBA 4, HBD 1, PSA 55.89, QED 0.36
Compound (SMILES): O=C1N=C(NC2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1c1ccccc1
InChIKey: VAFQNFGVNZIBOO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 416.57, ALogP 4.98, HBA 3, HBD 1, PSA 47.94, QED 0.76
Compound (SMILES): COC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: NHVGXRUGDHMMSO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 329.47, ALogP 3.78, HBA 4, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): COC1Cc2sccc2C2(CCN(CCc3ccccc3)CC2)O1
InChIKey: IKFVGGXSMFNQKW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 343.49, ALogP 3.83, HBA 4, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCCCCCCCN1CCC2(CC1)OC(OC)Cc1sccc12
InChIKey: CNIQMQWFUWXKBB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 351.56, ALogP 4.94, HBA 4, HBD 0, PSA 21.7, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cc(O)ccc32)cc1
InChIKey: VAPBXZGMTDKOBE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(O)cc32)cc1
InChIKey: CZKXFMKSBYYNMM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1
InChIKey: OPIKUXLJQFYMSC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): COc1ccc(CCNC[C@H](O)c2ccc(O)cc2)cc1OC
InChIKey: VHSBBVZJABQOSG-INIZCTEOSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 317.39, ALogP 2.28, HBA 5, HBD 3, PSA 70.95, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2cccc(O)c2)cc1
InChIKey: GIAUGDOZWLPPGQ-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.47, ALogP 1.34, HBA 6, HBD 4, PSA 107.89, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(O)cc2)cc1
InChIKey: GFBZFABBBFKBFQ-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 380.47, ALogP 1.34, HBA 6, HBD 4, PSA 107.89, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2cc(O)cc(O)c2)cc1
InChIKey: RDWCGJFJFNMTCA-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.47, ALogP 1.04, HBA 7, HBD 5, PSA 128.12, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(O)c(O)c2)cc1
InChIKey: BHTZNBYVQOYAHK-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.47, ALogP 1.04, HBA 7, HBD 5, PSA 128.12, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc3c(c2)OCO3)cc1
InChIKey: LTNYUTVFZOSBPA-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 408.48, ALogP 1.36, HBA 7, HBD 3, PSA 106.12, QED 0.51
Compound (SMILES): CCCCCCCCCCOc1cc(Br)c[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: FNALNGZFYGVJKN-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 502.28, ALogP 3.31, HBA 4, HBD 3, PSA 131, QED 0.2
Compound (SMILES): CCCCCCCCCCOc1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: MHLLAPRPDYGFFU-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 438.39, ALogP 3.75, HBA 4, HBD 5, PSA 144.52, QED 0.22
Compound (SMILES): CCCCCCCCc1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)cc1
InChIKey: PACFVAFKZHUPEN-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 379.33, ALogP 1.93, HBA 3, HBD 3, PSA 121.77, QED 0.31
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CCCNC3)c21
InChIKey: KGPGFQWBCSZGEL-CYBMUJFWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCNCCc3ccc(OC)cc3)c21
InChIKey: JHMAEWUXAYBMPA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.61, ALogP 2.82, HBA 11, HBD 3, PSA 146.37, QED 0.2
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCNC[C@H](O)CO)c21
InChIKey: XMRDIROQMJMYRD-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.51, ALogP -0.08, HBA 12, HBD 5, PSA 177.6, QED 0.2
Compound (SMILES): CCCCN(Cc1cc(Cl)c(OC)c(Cl)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SOBZXBIGGHGORD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 504.3, ALogP 7.12, HBA 3, HBD 1, PSA 32.7, QED 0.39
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N(CCC(=O)O)C(=O)O)cc1
InChIKey: JOQXWQAZSGUWDV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 448.48, ALogP 2.62, HBA 8, HBD 4, PSA 166.68, QED 0.44
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1
InChIKey: NKEGUYTWAJFNHX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.54, ALogP 2.25, HBA 5, HBD 1, PSA 98.84, QED 0.6
Compound (SMILES): CC(=O)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: KIUVKKUPUFKEGB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.46, ALogP 2.35, HBA 4, HBD 1, PSA 86.37, QED 0.7
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)C2CC2)CC1
InChIKey: HMBFKXWVDIGBEJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.5, ALogP 2.74, HBA 4, HBD 1, PSA 86.37, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc(SCc3ccccc3)nc(O)c2CCO)cc1
InChIKey: MMKBRXXCKNYUMD-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 352.46, ALogP 3.98, HBA 5, HBD 2, PSA 66.24, QED 0.52
Compound (SMILES): O=C(O)c1ccc(CS(=O)(=O)c2ccccc2)o1
InChIKey: JAYCQRGXFORAAZ-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 266.27, ALogP 1.95, HBA 4, HBD 1, PSA 84.58, QED 0.91
Compound (SMILES): COc1ccc2nc(NC(=N)N)nc(C)c2c1
InChIKey: KPRNJNPVSRLVHN-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 231.26, ALogP 1.25, HBA 4, HBD 3, PSA 96.91, QED 0.53
Compound (SMILES): O=C(NCCCN1CCCC1)c1cc2c(Cl)nc3ccccc3c2s1
InChIKey: DIFKFIKRWZMOHH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.91, ALogP 4.32, HBA 4, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): Cc1ccc2nc(Cl)c3cc(C(=O)N(CCN(C)C)Cc4ccco4)sc3c2c1
InChIKey: GZVKFJBGMUZJMD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 427.96, ALogP 5.21, HBA 5, HBD 0, PSA 49.58, QED 0.4
Compound (SMILES): CN1CCN(c2cc(-c3ccc(C#N)cc3)nc(N)n2)CC1
InChIKey: QFKQUMBUFVKQBH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 294.36, ALogP 1.35, HBA 6, HBD 1, PSA 82.07, QED 0.9
Compound (SMILES): CN1CCN(c2nc(N)nc(C(C)(C)C)n2)CC1
InChIKey: JGKUWEOBHCNGSP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 250.35, ALogP 0.5, HBA 6, HBD 1, PSA 71.17, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N)cc(C(C)(C)C)n2)CC1
InChIKey: HSRNCGXLIVAXQJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 249.36, ALogP 1.11, HBA 5, HBD 1, PSA 58.28, QED 0.81