lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCC(Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: INFCRHKHYGIRSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.41, ALogP 2.34, HBA 4, HBD 3, PSA 93.88, QED 0.68
Compound (SMILES): O=c1[nH]ccc(NC2CCN(Cc3ccccc3)CC2)c1-c1nc2ccccc2[nH]1
InChIKey: IMZBUBAGLTVLHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.5, ALogP 3.99, HBA 4, HBD 3, PSA 76.81, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: UZLAMTSSGMIZQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.5, ALogP 4.03, HBA 4, HBD 4, PSA 105.91, QED 0.39
Compound (SMILES): O=c1[nH]ccc(NC2CCNCC2)c1-c1nc2ccccc2[nH]1
InChIKey: LKKWCBMOOMXUSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 309.37, ALogP 2.08, HBA 4, HBD 4, PSA 85.6, QED 0.6
Compound (SMILES): O=c1[nH]ccc(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: SYJDJTBZEDSLET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 309.37, ALogP 2.08, HBA 4, HBD 4, PSA 85.6, QED 0.6
Compound (SMILES): N[C@@H]1CC[C@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)C1
InChIKey: GMTXEZWQBHUPTQ-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 309.37, ALogP 2.21, HBA 4, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: JLWGOAGEDWMEBT-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 323.4, ALogP 2.6, HBA 4, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: JLWGOAGEDWMEBT-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 323.4, ALogP 2.6, HBA 4, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): CCN[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: BXZHAZINZVGACS-OKILXGFUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 351.45, ALogP 3.25, HBA 4, HBD 4, PSA 85.6, QED 0.57
Compound (SMILES): O=c1[nH]ccc(N[C@H]2CC[C@@H](NCCF)CC2)c1-c1nc2ccccc2[nH]1
InChIKey: MFEHBLIYJQYSRQ-OKILXGFUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 369.44, ALogP 3.2, HBA 4, HBD 4, PSA 85.6, QED 0.54
Compound (SMILES): O=c1[nH]ccc(N[C@H]2CC[C@@H](NCC(F)F)CC2)c1-c1nc2ccccc2[nH]1
InChIKey: KMRGTKJDBIXCIT-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 387.43, ALogP 3.5, HBA 4, HBD 4, PSA 85.6, QED 0.52
Compound (SMILES): O=c1[nH]ccc(N[C@H]2CC[C@@H](NCC(F)(F)F)CC2)c1-c1nc2ccccc2[nH]1
InChIKey: NSAPGBLGVOHVNJ-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.42, ALogP 3.79, HBA 4, HBD 4, PSA 85.6, QED 0.52
Compound (SMILES): COCCN[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: SAPSNDTWQKTUDL-GASCZTMLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 381.48, ALogP 2.88, HBA 5, HBD 4, PSA 94.83, QED 0.47
Compound (SMILES): CNC(=O)c1c[nH]c(-c2c(N[C@H]3CC[C@@H](N)CC3)cc[nH]c2=O)n1
InChIKey: CDLHRIRHGHGXDJ-AOOOYVTPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 330.39, ALogP 0.81, HBA 5, HBD 5, PSA 128.69, QED 0.57
Compound (SMILES): Cc1[nH]c(-c2c(N[C@H]3CC[C@@H](N)CC3)cc[nH]c2=O)nc1-c1ccccc1
InChIKey: BVLHEAQPRVYGOV-IYBDPMFKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.46, ALogP 3.42, HBA 4, HBD 4, PSA 99.59, QED 0.57
Compound (SMILES): Cc1[nH]c(-c2c(N[C@H]3CC[C@@H](N)CC3)cc[nH]c2=O)nc1-c1cnn(C)c1
InChIKey: CZRDRKIQQHBMQJ-OKILXGFUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 367.46, ALogP 2.16, HBA 6, HBD 4, PSA 117.41, QED 0.56
Compound (SMILES): O=C1CN2C(=O)c3ccccc3S[C@H]2[C@H]2[C@H](O)[C@H](O)CN12
InChIKey: OKXQJMHVDGGCLB-PBFTVQBMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using DIG-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 306.34, ALogP -0.49, HBA 5, HBD 2, PSA 81.08, QED 0.68
Compound (SMILES): C[C@H]1C(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]2Sc3ccccc3C(=O)N12
InChIKey: GOWJZKFOGIEYQM-NIFWRESRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using DIG-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 320.37, ALogP -0.1, HBA 5, HBD 2, PSA 81.08, QED 0.7
Compound (SMILES): C[C@@H]1C(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]2Sc3ccccc3C(=O)N12
InChIKey: GOWJZKFOGIEYQM-OAAHGVCESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using DIG-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.37, ALogP -0.1, HBA 5, HBD 2, PSA 81.08, QED 0.7
Compound (SMILES): O=C1CN2C(=O)c3ccccc3S[C@@H]2[C@H]2[C@H](O)[C@H](O)CN12
InChIKey: OKXQJMHVDGGCLB-LHNIVKCTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using DIG-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 306.34, ALogP -0.49, HBA 5, HBD 2, PSA 81.08, QED 0.68
Compound (SMILES): C[C@H]1C(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2[C@H]2Sc3ccccc3C(=O)N21
InChIKey: GOWJZKFOGIEYQM-IHWYNZOXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using DIG-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 320.37, ALogP -0.1, HBA 5, HBD 2, PSA 81.08, QED 0.7
Compound (SMILES): c1ccc2c(NC3CCNCC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)nc2c1
InChIKey: SHIKEDQVUTVKBS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1 from human CXCR4 expressed in HEK293 cell membrane
Measurement: EC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 501.72, ALogP 4.81, HBA 7, HBD 5, PSA 85.93, QED 0.23
Compound (SMILES): Oc1cccc(CN(CCN2CCCCC2)CC2CCCN(C3CCCC3)C2)c1
InChIKey: FCCSUHWPGVMJLG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 expressed in human U373-MAGI cells assessed as inhibition of HIV1 gp120-induced cell-cell fusion between HIV1 NL4-3 envelope expressing HEK293T cells to CXCR4 expressing human U373-MAGI cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.62, ALogP 4.33, HBA 4, HBD 1, PSA 29.95, QED 0.7
Compound (SMILES): Cc1cccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1
InChIKey: IGTBSDZAEVYRPZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase expressed in Escherichia coli using H-Gln-Gln-H substrate measured for 15 mins by spectrophotometry
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 268.27, ALogP 3.18, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): CCc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DCTYTHSXAUGWRG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase expressed in Escherichia coli using H-Gln-Gln-H substrate measured for 15 mins by spectrophotometry
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 282.3, ALogP 3.43, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCOc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: MICCNNJYJXQRKY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase expressed in Escherichia coli using H-Gln-Gln-H substrate measured for 15 mins by spectrophotometry
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.29, ALogP 3.27, HBA 5, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): COc1cccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1OC
InChIKey: XFPZNWPCVJNOKC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase expressed in Escherichia coli using H-Gln-Gln-H substrate measured for 15 mins by spectrophotometry
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): O=c1cc(-c2cccs2)oc2cc(O)cc(O)c12
InChIKey: GFQATTDBACQPFB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase expressed in Escherichia coli using H-Gln-Gln-H substrate measured for 15 mins by spectrophotometry
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 260.27, ALogP 2.93, HBA 5, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): Cc1ccsc1-c1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: HRFZVSARNZCJRP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase expressed in Escherichia coli using H-Gln-Gln-H substrate measured for 15 mins by spectrophotometry
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 274.3, ALogP 3.24, HBA 5, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)s1
InChIKey: GYSBYXNGDABZGT-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase expressed in Escherichia coli using H-Gln-Gln-H substrate measured for 15 mins by spectrophotometry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 274.3, ALogP 3.24, HBA 5, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cccc3ccc(Br)cc23)cc1N1CCN(C)CC1
InChIKey: IQIGNPHIOTYWIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 518.48, ALogP 3.88, HBA 5, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(C)(C)c2cccc3ccccc23)cc1N1CCNCC1
InChIKey: LEIQNIXFPZRVQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 453.61, ALogP 3.51, HBA 5, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(C)(C)c2cccc3cc(F)ccc23)cc1N1CCNCC1
InChIKey: DZPZTKVIYIQNPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.6, ALogP 3.65, HBA 5, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): COc1ccc2cccc(C(C)(C)CNS(=O)(=O)c3ccc(OC)c(N4CCNCC4)c3)c2c1
InChIKey: VNJMQJQPTRANAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 483.63, ALogP 3.52, HBA 6, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): COc1ccc2cccc(C(C)(C)CNS(=O)(=O)c3ccc(OC)c(N4CCN(C)CC4)c3)c2c1
InChIKey: BDIHRKKHNLTUPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 497.66, ALogP 3.86, HBA 6, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(C)(C)c2cccc3ccc(Br)cc23)cc1N1CCNCC1
InChIKey: HSEURCVTQKHGMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 532.5, ALogP 4.28, HBA 5, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(C)(C)c2cccc3ccc(Br)cc23)cc1N1CCN(C)CC1
InChIKey: HHQSQESJYDHJPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 546.53, ALogP 4.62, HBA 5, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2(c3cccc4ccccc34)CC2)cc1N1CCNCC1
InChIKey: REFMUWXWBHUCRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 451.59, ALogP 3.27, HBA 5, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2(c3cccc4ccccc34)CC2)cc1N1CCN(C)CC1
InChIKey: PEEOGJKQKXVAGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.62, ALogP 3.61, HBA 5, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2(c3cccc4cc(F)ccc34)CC2)cc1N1CCNCC1
InChIKey: SJRUDRIKCOHBPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.58, ALogP 3.41, HBA 5, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2(c3cccc4cc(F)ccc34)CC2)cc1N1CCN(C)CC1
InChIKey: HTGLMPYKJGMLJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 483.61, ALogP 3.75, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): COc1ccc2cccc(C3(CNS(=O)(=O)c4ccc(OC)c(N5CCNCC5)c4)CC3)c2c1
InChIKey: GBHHXEVKXXZVJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.62, ALogP 3.28, HBA 6, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): COc1ccc2cccc(C3(CNS(=O)(=O)c4ccc(OC)c(N5CCN(C)CC5)c4)CC3)c2c1
InChIKey: CYZZLNHRWWUMSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 495.65, ALogP 3.62, HBA 6, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2(c3cccc4ccc(F)cc34)CC2)cc1N1CCNCC1
InChIKey: QIWNFXFIXRAXRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 469.58, ALogP 3.41, HBA 5, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2(c3cccc4ccc(Br)cc34)CC2)cc1N1CCNCC1
InChIKey: BAGMCZLXWXOPIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 530.49, ALogP 4.03, HBA 5, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2ccc(OC)c3ccccc23)cc1N1CCNCC1
InChIKey: XJWCFASYQQOQAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 455.58, ALogP 2.79, HBA 6, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2ccc(OC)c3ccccc23)cc1N1CCN(C)CC1
InChIKey: FIOCMWWBXGQEOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 469.61, ALogP 3.13, HBA 6, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2ccc(F)c3ccccc23)cc1N1CCNCC1
InChIKey: YUGWZRFLYJHKSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 443.54, ALogP 2.92, HBA 5, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2ccc(F)c3ccccc23)cc1N1CCN(C)CC1
InChIKey: OGSZHERPHIAUIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 457.57, ALogP 3.26, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): Cc1ccncc1-c1cccc2c1cnn2-c1ccc(F)cc1
InChIKey: DXPYVBQVJKXXIT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 303.34, ALogP 4.54, HBA 3, HBD 0, PSA 30.71, QED 0.54
Compound (SMILES): Cc1ccncc1-c1cccc2c1cnn2-c1ccccn1
InChIKey: SKVNEJPVKMEHDA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccncc1-c1cccc2c1cnn2-c1cccnn1
InChIKey: SPDBEYBHESDIOC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 287.33, ALogP 3.19, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1ccncc1-c1cccc2c1cnn2-c1cnccn1
InChIKey: COOXWPUHPJIPRC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 287.33, ALogP 3.19, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1ccncc1-c1cccc2c1cnn2-c1nccs1
InChIKey: UEZBCESYARDDAG-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 292.37, ALogP 3.85, HBA 5, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccncc1-c1cccc2c1cnn2-c1cscn1
InChIKey: OSECEJBHSMROFI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 292.37, ALogP 3.85, HBA 5, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2-c1nccs1
InChIKey: SEIPEHNSZOQMSZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 292.37, ALogP 3.85, HBA 5, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CCOC(=O)c1noc(-c2ccc(OCc3ccccc3C)cc2)c1-c1ccc(Cl)cc1
InChIKey: MPFMRJZKAFRSTH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in Ca+2 ionophore A23187 stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.92, ALogP 6.73, HBA 5, HBD 0, PSA 61.56, QED 0.29
Compound (SMILES): Cc1ccccc1COc1ccc(-c2onc(C(=O)O)c2-c2ccc(Cl)cc2)cc1
InChIKey: XDMNMKADFVEOOM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in Ca+2 ionophore A23187 stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.86, ALogP 6.25, HBA 4, HBD 1, PSA 72.56, QED 0.4
Compound (SMILES): O=C(O)c1noc(-c2ccc(OCc3cccc(F)c3)cc2)c1-c1ccc(Cl)cc1
InChIKey: ZUPKANHHZSOGLA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in Ca+2 ionophore A23187 stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.83, ALogP 6.08, HBA 4, HBD 1, PSA 72.56, QED 0.41
Compound (SMILES): Cc1ccc(COc2ccc(-c3onc(C(=O)O)c3-c3ccc(Cl)cc3)cc2)cc1
InChIKey: NQCJMTTYESPWCY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in Ca+2 ionophore A23187 stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.86, ALogP 6.25, HBA 4, HBD 1, PSA 72.56, QED 0.4
Compound (SMILES): N#Cc1cccc(COc2ccc(-c3onc(C(=O)O)c3-c3ccc(Cl)cc3)cc2)c1
InChIKey: BMRXOFBEQHIIJY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in Ca+2 ionophore A23187 stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 430.85, ALogP 5.81, HBA 5, HBD 1, PSA 96.35, QED 0.41
Compound (SMILES): O=C(O)c1noc(-c2ccc(OCc3ccccc3Cl)cc2)c1-c1ccc(Cl)cc1
InChIKey: WSFIAZYWPXTITH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in Ca+2 ionophore A23187 stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 440.28, ALogP 6.59, HBA 4, HBD 1, PSA 72.56, QED 0.37
Compound (SMILES): O=C(O)c1noc(-c2ccc(OCc3ccccc3C(F)(F)F)cc2)c1-c1ccc(Cl)cc1
InChIKey: FROISUPXKWFQQV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in Ca+2 ionophore A23187 stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 473.83, ALogP 6.96, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): O=C(O)c1noc(-c2ccc(OCc3ccccn3)cc2)c1-c1ccc(Cl)cc1
InChIKey: HDGANEMPOHKHSY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 assessed as 5-LO product formation preincubated for 15 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 406.83, ALogP 5.33, HBA 5, HBD 1, PSA 85.45, QED 0.47
Compound (SMILES): O=C(O)c1noc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1-c1ccc(Cl)cc1
InChIKey: OSWHSXTWGWGULU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.89, ALogP 6.49, HBA 5, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): O=C(O)c1noc(-c2ccc(OCc3nc4ccccc4s3)cc2)c1-c1ccc(Cl)cc1
InChIKey: PAUAZHOFOKOLCE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 assessed as 5-LO product formation preincubated for 15 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.91, ALogP 6.55, HBA 6, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)c1OC
InChIKey: ABQAVMZIWJYKRH-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cell microsomes using MMTP as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.31, ALogP 4.62, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(S(C)(=O)=O)cc2)c1OC
InChIKey: CEJPZJHGLOBOTF-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cell microsomes using MMTP as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 346.4, ALogP 3, HBA 5, HBD 0, PSA 69.67, QED 0.59
Compound (SMILES): O=C(/C=C/c1cccc2c1OCO2)c1cccc(C(F)(F)F)c1
InChIKey: BORXOYCMAMVBQW-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cell microsomes using MMTP as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.27, ALogP 4.33, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc3c2OCO3)cc1
InChIKey: QIZAYRMBNZDMTG-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human MAOB overexpressed in Pichia pastoris using MMTP as substrate preincubated for 5 mins followed by substrate addition by UV/vis spectrophotometric analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.36, ALogP 2.71, HBA 5, HBD 0, PSA 69.67, QED 0.64
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cccc3c2OCO3)cc1
InChIKey: GKDHWOUMCGRQHR-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 15 mins by spectrophotometric assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 298.36, ALogP 4.03, HBA 4, HBD 0, PSA 35.53, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccc2c1OCO2)c1cccc(OC(F)(F)F)c1
InChIKey: HUOCXJBJSUPAAS-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human MAOB overexpressed in Pichia pastoris using MMTP as substrate preincubated for 5 mins followed by substrate addition by UV/vis spectrophotometric analysis
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 336.26, ALogP 4.21, HBA 4, HBD 0, PSA 44.76, QED 0.62
Compound (SMILES): CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: XCIDZOGXCAZSLE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha (unknown origin) expressed in HEK293A cells assessed as inhibition of GW7647-induced transactivation after 16 to 18 hrs by luciferase reporter assay
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 475.44, ALogP 5.37, HBA 6, HBD 1, PSA 76.13, QED 0.47
Compound (SMILES): CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BEIQSAXXWHREFS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha (unknown origin) expressed in HEK293A cells assessed as inhibition of GW7647-induced transactivation after 16 to 18 hrs by luciferase reporter assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 486, ALogP 4.62, HBA 8, HBD 1, PSA 119.27, QED 0.28
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1
InChIKey: PHJROYPYUHPDOE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase expressed in Escherichia coli using H-Gln-Gln-H substrate measured for 15 mins by spectrophotometry
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 281.31, ALogP 3.23, HBA 4, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): O=c1cc(-c2ccncc2)oc2cc(O)ccc12
InChIKey: ANXXMPBMGXPEGB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase expressed in Escherichia coli using H-Gln-Gln-H substrate measured for 15 mins by spectrophotometry
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 239.23, ALogP 2.56, HBA 4, HBD 1, PSA 63.33, QED 0.71
Compound (SMILES): CCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)co1.Cl
InChIKey: CRNSOLYRVFRPHX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay
Measurement: EC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 446.44, ALogP 3.3, HBA 6, HBD 4, PSA 139.04, QED 0.35
Compound (SMILES): CCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)cc2)co1.Cl
InChIKey: MTMMJPYZUSQJHW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 3.19, HBA 5, HBD 3, PSA 92.51, QED 0.57
Compound (SMILES): CC(O)c1nc(-c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)cc2)co1.Cl
InChIKey: WIQCVDROVGAIMQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 2.68, HBA 6, HBD 4, PSA 112.74, QED 0.48
Compound (SMILES): CCCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)co1.Cl
InChIKey: NPNGRELCCAWZOQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay
Measurement: EC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 460.47, ALogP 3.69, HBA 6, HBD 4, PSA 139.04, QED 0.32
Compound (SMILES): C[Si](C)(O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: JZXRTEHVZGXFDD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR transfected in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 389.47
Compound (SMILES): CC(C)(O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: BFSZGLRGQFVSKC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.4, ALogP 3.67, HBA 3, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): Cc1c2cnccc2cc2c1c1ccccc1n2C
InChIKey: YNGQQZQBYFGKRE-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of recombinant human DNA topoisomerase 2alpha expressed in topoisomerase1 deficient Saccharomyces cerevisiae JEL1 assessed as inhibition of DNA scission activity after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.31, ALogP 4.19, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): Cc1c2c[n+](C)ccc2cc2c1c1ccccc1n2C.[I-]
InChIKey: ABLCIRFOALJFEI-UHFFFAOYSA-M
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of recombinant human DNA topoisomerase 2alpha expressed in topoisomerase1 deficient Saccharomyces cerevisiae JEL1 assessed as inhibition of DNA scission activity after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.35, ALogP 3.62, HBA 1, HBD 0, PSA 8.81, QED 0.43
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3c([nH]2)CCCC3)CC1
InChIKey: BOKZSQULBDPZRL-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 327.43, ALogP 2.33, HBA 4, HBD 4, PSA 99.59, QED 0.69
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3c([nH]2)CCC(C(F)F)C3)CC1
InChIKey: FEKGHDGNDDKNNQ-YOGCLGLASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 377.44, ALogP 2.82, HBA 4, HBD 4, PSA 99.59, QED 0.66
Compound (SMILES): COC(=O)C1CCc2[nH]c(-c3c(N[C@H]4CC[C@@H](N)CC4)cc[nH]c3=O)nc2C1
InChIKey: RVCXRGXRWJRHPL-YHWZYXNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human CD34+ cells assessed as inhibition of EPO-mediated cell proliferation
Measurement: IC50 = 1699 nM (pChEMBL 5.769999980926514)
Descriptors: MW 385.47, ALogP 1.72, HBA 6, HBD 4, PSA 125.89, QED 0.59
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3c([nH]2)CCC(C(=O)O)C3)CC1
InChIKey: ZSZFCHMTIQSUJV-YOGCLGLASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 371.44, ALogP 1.64, HBA 5, HBD 5, PSA 136.89, QED 0.55
Compound (SMILES): CC(C)(CNC(=O)OC(C)(C)C)CNc1cc[nH]c(=O)c1-c1nc2c([nH]1)CCCC2
InChIKey: DWGKRFACNLEAAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 415.54, ALogP 3.61, HBA 5, HBD 4, PSA 111.9, QED 0.58
Compound (SMILES): CC(CN)(CNC(=O)OC(C)(C)C)CNc1cc[nH]c(=O)c1-c1nc2c([nH]1)CCCC2
InChIKey: WEXWTZIIOYMJEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.55, ALogP 2.55, HBA 6, HBD 5, PSA 137.92, QED 0.46
Compound (SMILES): CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: RYRBSHCBPPWIIQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha (unknown origin) expressed in HEK293A cells assessed as inhibition of GW7647-induced transactivation after 16 to 18 hrs by luciferase reporter assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 455.03, ALogP 5.02, HBA 6, HBD 1, PSA 76.13, QED 0.51
Compound (SMILES): CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(OC)cc1
InChIKey: SEKQGOCSPOANLZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha (unknown origin) expressed in HEK293A cells assessed as inhibition of GW7647-induced transactivation after 16 to 18 hrs by luciferase reporter assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 471.03, ALogP 4.72, HBA 7, HBD 1, PSA 85.36, QED 0.48
Compound (SMILES): CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: OFWQXRRKNTZPHY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha (unknown origin) expressed in HEK293A cells assessed as inhibition of GW7647-induced transactivation after 16 to 18 hrs by luciferase reporter assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 560.12, ALogP 5.97, HBA 7, HBD 2, PSA 105.23, QED 0.24
Compound (SMILES): O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1
InChIKey: WDCWBKBCOONBOQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha (unknown origin) expressed in HEK293A cells assessed as inhibition of GW7647-induced transactivation after 16 to 18 hrs by luciferase reporter assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 520.01, ALogP 5.2, HBA 8, HBD 1, PSA 119.27, QED 0.2
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: WCEYVPZRCMTKFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha (unknown origin) expressed in HEK293A cells assessed as inhibition of GW7647-induced transactivation after 16 to 18 hrs by luciferase reporter assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.83, ALogP 3, HBA 4, HBD 1, PSA 72.47, QED 0.9
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: QBOZJFMLNMFACS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha (unknown origin) expressed in HEK293A cells assessed as inhibition of GW7647-induced transactivation after 16 to 18 hrs by luciferase reporter assay
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 457.94, ALogP 4.23, HBA 5, HBD 1, PSA 89.54, QED 0.54
Compound (SMILES): CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: ROQBYXMBUNMDFQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha (unknown origin) expressed in HEK293A cells assessed as inhibition of GW7647-induced transactivation after 16 to 18 hrs by luciferase reporter assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 501, ALogP 3.98, HBA 5, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)NS(=O)(=O)c2ccccc2)c1
InChIKey: HUSNVMXZVOLEMR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha (unknown origin) expressed in HEK293A cells assessed as inhibition of GW7647-induced transactivation after 16 to 18 hrs by luciferase reporter assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 389.52, ALogP 3.99, HBA 4, HBD 1, PSA 72.47, QED 0.69
Compound (SMILES): C[C@H](c1ccccc1)N1CCC[C@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: VROYSACMKZBUDU-CRAIPNDOSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human KDM5B preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 367.45, ALogP 2.87, HBA 4, HBD 2, PSA 82.53, QED 0.79
Compound (SMILES): C[C@H](c1ccccc1)N1CCC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: VROYSACMKZBUDU-QAPCUYQASA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human KDM5B preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 367.45, ALogP 2.87, HBA 4, HBD 2, PSA 82.53, QED 0.79
Compound (SMILES): C[C@H](c1ccccc1)N1CC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: PBHPFRYXXULYJJ-PBHICJAKSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human KDM5B preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 353.42, ALogP 2.48, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): CCN1CCC(CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: VXOXBJAXVLZQSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of human KDM6A preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 277.32, ALogP 0.74, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): Cc1cn2c(n1)CCN(Cc1cc(C(=O)O)ccn1)CC2
InChIKey: WFMDBDXXUSMLTJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of human KDM6A preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 286.33, ALogP 1.34, HBA 5, HBD 1, PSA 71.25, QED 0.92
Compound (SMILES): COc1ccc([C@@H](C)N2CCC[C@@H](CNCc3cc(C(=O)O)ccn3)C2=O)cc1
InChIKey: KGAMEANJVMHURT-QAPCUYQASA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of human KDM6A preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 397.48, ALogP 2.88, HBA 5, HBD 2, PSA 91.76, QED 0.71
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: PBXKOVFJOWCAAC-JGLPLDBMSA-O
Target: Chromobox protein homolog 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95503
Assay: Inhibition of CBX6 (unknown origin) assessed as inhibition of CBX4 disruption by competitive FP assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 839.81, ALogP 1.05, HBA 8, HBD 8, PSA 229.05, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: LGOXKBJUNDKRRI-NAIDRFLWSA-O
Target: Chromobox protein homolog 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95503
Assay: Binding affinity to N-terminal His6-tagged human CBX6 (8 to 65 residues) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1486.49