lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1N
InChIKey: APTWADNFJQRAKY-PXNSSMCTSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 494.56, ALogP 0.7, HBA 6, HBD 9, PSA 225.23, QED 0.08
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1
InChIKey: OTQCWZVXWLSOOK-AWEZNQCLSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 327.38, ALogP 1.95, HBA 5, HBD 3, PSA 107.44, QED 0.56
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c(N)c1
InChIKey: HHXPGGQSVXLNLE-AWEZNQCLSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 329.36, ALogP 1.27, HBA 6, HBD 4, PSA 127.67, QED 0.48
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1ccc(C(=O)OC)cc1N
InChIKey: UHCKZKWYXZBNHT-JTQLQIEISA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 279.34, ALogP 1.51, HBA 5, HBD 3, PSA 107.44, QED 0.54
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@@H](N)CCCNC(=N)N)c(N)c1
InChIKey: ZPJSMONGVMASNL-VIFPVBQESA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.37, ALogP -0.42, HBA 6, HBD 6, PSA 169.34, QED 0.13
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(N)c1
InChIKey: NWMMOGWPQJFLIW-LBPRGKRZSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.36, ALogP 0.25, HBA 6, HBD 4, PSA 133.46, QED 0.32
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1N
InChIKey: AFFIXHMSBIOQPX-QHCPKHFHSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.49, ALogP 3.42, HBA 5, HBD 4, PSA 123.23, QED 0.27
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1N
InChIKey: QKWGWGPPWPQNFZ-INIZCTEOSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 338.37, ALogP 1.76, HBA 4, HBD 5, PSA 134.23, QED 0.45
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)c(N)c1
InChIKey: KRRCYWYWJMDVKF-NSHDSACASA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.37, ALogP -0.61, HBA 6, HBD 6, PSA 169.34, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1)C(=O)OCc1ccccc1
InChIKey: UCUJMXWHUSZEFR-OZXSUGGESA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 502.62, ALogP 3.67, HBA 6, HBD 4, PSA 136.54, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1)C(=O)O
InChIKey: FOWOQAULVRDYBB-LPHOPBHVSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.49, ALogP 2.01, HBA 5, HBD 5, PSA 147.54, QED 0.4
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1
InChIKey: DQFIKNVMSSYTLN-URXFXBBRSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 490.56, ALogP 2.39, HBA 7, HBD 5, PSA 156.77, QED 0.22
Compound (SMILES): Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccc1NC(=O)[C@@H](N)CCc1ccccc1
InChIKey: LIGNPLHIVYWXSV-IUDBTDONSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 589.7, ALogP 4.73, HBA 6, HBD 5, PSA 152.33, QED 0.1
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1
InChIKey: RGOOEDGHYNFQAW-PXNSSMCTSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 483.57, ALogP 0.7, HBA 7, HBD 7, PSA 198.44, QED 0.08
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccc(OCc3ccccc3)cc2)c(N)c1
InChIKey: AMTOLSBBIWXARE-JDXGNMNLSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 582.66, ALogP 3.58, HBA 8, HBD 5, PSA 166, QED 0.12
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c(N)c1
InChIKey: MMHWDEYTWTZRBI-GMAHTHKFSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 492.53, ALogP 1.7, HBA 8, HBD 6, PSA 177, QED 0.19
Compound (SMILES): Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccc1NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: SGWORNLMMGXAHF-LFGICVIVSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 681.79, ALogP 5.92, HBA 7, HBD 5, PSA 161.56, QED 0.07
Compound (SMILES): Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FTZXABLXAQZRNN-URXFXBBRSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 501.54, ALogP 2.39, HBA 6, HBD 7, PSA 183.56, QED 0.17
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c(N)c1
InChIKey: CDXWFSXTZJQYJL-ICSRJNTNSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.53, ALogP 0.88, HBA 8, HBD 6, PSA 182.79, QED 0.16
Compound (SMILES): Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccc1NC(=O)[C@@H](N)CCc1ccc(OCc2ccccc2)cc1
InChIKey: JJXYQZNYGWSPCB-HMIRPBQQSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 695.82, ALogP 6.31, HBA 7, HBD 5, PSA 161.56, QED 0.06
Compound (SMILES): Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1NC(=O)[C@@H](N)CCc1ccc(O)cc1
InChIKey: QFIZLFVZFOTXHE-OFVILXPXSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 515.57, ALogP 2.78, HBA 6, HBD 7, PSA 183.56, QED 0.16
Compound (SMILES): CC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1N
InChIKey: RXOGKCBIUZQTIE-LSYYVWMOSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 541.65, ALogP 4.15, HBA 6, HBD 5, PSA 152.33, QED 0.14
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)OCc2ccccc2)C(C)C)cc1N
InChIKey: MCENDTVOICFENC-UGKGYDQZSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 454.57, ALogP 3.22, HBA 6, HBD 4, PSA 136.54, QED 0.3
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1N
InChIKey: JDDUXPOGNVSDKI-WFASDCNBSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.45, ALogP 1.56, HBA 5, HBD 5, PSA 147.54, QED 0.42
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)cc1N
InChIKey: RXZHGXBRKJGXMY-PXNSSMCTSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 442.52, ALogP 1.94, HBA 7, HBD 5, PSA 156.77, QED 0.28
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1N
InChIKey: LCOBAHRSJLHENC-CUBQBAPOSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 541.65, ALogP 4.29, HBA 6, HBD 5, PSA 152.33, QED 0.13
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1N
InChIKey: RJNOYRJGLPNURI-UWJYYQICSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 451.53, ALogP 2.63, HBA 5, HBD 6, PSA 163.33, QED 0.26
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](CCCCN)C(=O)OC)cc1N
InChIKey: BADCYWFEGFJESY-YOEHRIQHSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.52, ALogP 1.13, HBA 7, HBD 5, PSA 162.56, QED 0.2
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(NC(=O)[C@@H](N)CCCNC(=N)N)c(N)c1
InChIKey: RQXULMRCYOSEPW-LPHOPBHVSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 485.55, ALogP 0.02, HBA 8, HBD 8, PSA 218.67, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1N
InChIKey: VAPOMUBVLCEHNL-JXFKEZNVSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 494.56, ALogP 0.7, HBA 6, HBD 9, PSA 225.23, QED 0.08
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(NC(=O)[C@@H](N)CCCNC(=N)N)c(N)c1
InChIKey: MZDQTENBSHOAEA-BBRMVZONSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 450.54, ALogP -0.8, HBA 8, HBD 8, PSA 224.46, QED 0.06
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-IEZKXTBUSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NCCNC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: YCALTQJLVUQEBX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to V1aR (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1054.54
Compound (SMILES): CCN1/C(=C\C=C\C=C\C2=[N+](CC)c3cc(S(=O)(=O)[O-])ccc3C2(C)C)C(C)(CCCC(=O)NCCNC(=O)CCc2ccc(S(=O)(=O)N(CC(=O)N/N=C3\C(=O)Nc4ccccc43)c3ccc(Cl)cc3)cc2)c2cc(S(=O)(=O)O)ccc21
InChIKey: RUGNSUYHOPZRDG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to V1aR (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1207.85
Compound (SMILES): COc1ccc(-n2c(COCCOCCOCCOCCNC(=O)CCCCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nnc2N2CC(Oc3ccc(F)cc3Cl)C2)cn1.O=C(O)C(F)(F)F
InChIKey: JTNYSPANLLRVDI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to V1aR (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1052.51
Compound (SMILES): COc1ccc(-n2c(COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nnc2N2CC(Oc3ccc(F)cc3Cl)C2)cn1.O=C(O)C(F)(F)F
InChIKey: NPQDXUKOQJVLPC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to SNAP-tagged oxytocin receptor (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 1228.72
Compound (SMILES): CCN1/C(=C\C=C\C=C\C2=[N+](CC)c3cc(S(=O)(=O)[O-])ccc3C2(C)C)C(C)(CCCC(=O)NCCOCCOCCOCCOCc2nnc(N3CC(Oc4ccc(F)cc4Cl)C3)n2-c2ccc(OC)nc2)c2cc(S(=O)(=O)O)ccc21.O=C(O)C(F)(F)F
InChIKey: WMENXKNSXWKSJQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to SNAP-tagged oxytocin receptor (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1205.83
Compound (SMILES): CCN1/C(=C\C=C\C=C\C2=[N+](CC)c3cc(S(=O)(=O)[O-])ccc3C2(C)C)C(C)(CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCc2nnc(N3CC(Oc4ccc(F)cc4Cl)C3)n2-c2ccc(OC)nc2)c2cc(S(=O)(=O)O)ccc21.O=C(O)C(F)(F)F
InChIKey: KWOCUTIWTQBGBC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to SNAP-tagged oxytocin receptor (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1382.04
Compound (SMILES): Cc1ccn(Cc2ccc(C(=O)N3Cc4cnn(C)c4Nc4ccccc43)cc2C)n1
InChIKey: RLNNQZWVQCKXKC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to V1aR (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.5, ALogP 4.19, HBA 6, HBD 1, PSA 67.98, QED 0.55
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)C(N)C3(CCCCC3)SSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: CVQYJHSCVXQXNX-MUYFKQMKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Competitive binding to human oxytocin receptor by radioligand binding assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1203.46
Compound (SMILES): C[C@@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCC3)n2)cc1
InChIKey: GDJANRNMFHNVOW-WNYOCNMUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SphK1 expressed in Sf9 cells assessed as radiolabeled products using 5 uM sphingosine and 10 uM gamma[32P]ATP by liquid scintillation counting
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 398.51, ALogP 2.76, HBA 6, HBD 3, PSA 100.28, QED 0.66
Compound (SMILES): CCCCCCCCc1ccc(CC[C@](N)(CO)COC)cc1
InChIKey: YEYZALQTJCVXIJ-FQEVSTJZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 expressed in Sf9 cells assessed as radiolabeled products using 10 uM sphingosine and 10 uM gamma[32P]ATP by liquid scintillation counting
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 321.5, ALogP 3.86, HBA 3, HBD 2, PSA 55.48, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIKey: AZZXDJUUKNGRAK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 523.48, ALogP 4.75, HBA 6, HBD 1, PSA 89.02, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCSc3ccccc32)cc1
InChIKey: XZQIWCOPMJNDJM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-(Arg8)-vasopressin from human vasopressin V1a receptor transfected in CHO cell membranes
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 402.52, ALogP 5.39, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCSc3cccc(C)c32)cc1
InChIKey: LQCRQEJXMNDRFQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-(Arg8)-vasopressin from human vasopressin V1a receptor transfected in CHO cell membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.55, ALogP 5.7, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCSc3c(C)cccc32)cc1
InChIKey: ISZNHVLTPIWFCQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-(Arg8)-vasopressin from human vasopressin V2 receptor transfected in CHO cell membranes
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 416.55, ALogP 5.7, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[S+]([O-])c3ccccc32)cc1
InChIKey: WRHPPQZOFSXDOM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-(Arg8)-vasopressin from human vasopressin V2 receptor transfected in CHO cell membranes
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 418.52, ALogP 4.41, HBA 3, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[S@@+]([O-])c3ccccc32)cc1
InChIKey: WRHPPQZOFSXDOM-SSEXGKCCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-(Arg8)-vasopressin from human vasopressin V2 receptor transfected in CHO cell membranes
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 418.52, ALogP 4.41, HBA 3, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCN(C)c3cccc(C)c32)cc1
InChIKey: GCZOEWZYLOZOQU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-(Arg8)-vasopressin from human vasopressin V1a receptor transfected in CHO cell membranes
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 413.52, ALogP 5.04, HBA 3, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: KZRRJUCUDUDDFB-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.59, ALogP -0.6, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCCN4CCN(c5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: APKBJUYYYJBSCQ-CMCWBKRRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.61, ALogP -0.21, HBA 12, HBD 5, PSA 166.92, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(Cc5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: KOEBHQWXJSXWRR-CMCWBKRRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.61, ALogP -0.61, HBA 12, HBD 5, PSA 166.92, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(CCc5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: GLQXBKNCFOACJO-UGCAPWQASA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP -0.56, HBA 12, HBD 5, PSA 166.92, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(F)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: UUSVRSTYDYSXBA-QPXQOZNCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.58, ALogP -0.46, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(Cl)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: PZLZIKJDRCOOML-QPXQOZNCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 546.03, ALogP 0.05, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(Br)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: XOSDFDDQMHOETR-QPXQOZNCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 590.48, ALogP 0.16, HBA 12, HBD 5, PSA 166.92, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(I)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: IKLBWPAQQVFTEQ-QPXQOZNCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 637.48, ALogP 0, HBA 12, HBD 5, PSA 166.92, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: RKLFDOIAXZNEOW-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 579.58, ALogP 0.42, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: LSZORRNSFRRABA-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 556.58, ALogP -0.69, HBA 14, HBD 5, PSA 210.06, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(C)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: SAHDAZUFESIDFC-CMCWBKRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 525.61, ALogP -0.29, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(OC)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: MVIMKMKGSXJLAG-CMCWBKRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 541.61, ALogP -0.59, HBA 13, HBD 5, PSA 176.15, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(OCCOC)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: UFKWKIGRCPIVAD-IMIIHFCZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 585.67, ALogP -0.58, HBA 14, HBD 5, PSA 185.38, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(C(=O)O)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: FMQNJPHYANXUNL-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 555.6, ALogP -0.9, HBA 13, HBD 6, PSA 204.22, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(CC(=O)O)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: KTNUWYYHFXCLOM-UGCAPWQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 569.62, ALogP -0.97, HBA 13, HBD 6, PSA 204.22, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5cccc(Cl)c5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: HROCURHVTSOKAN-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 546.03, ALogP 0.05, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5cccc(C(=O)O)c5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: YTZMYAPRHFADAK-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 555.6, ALogP -0.9, HBA 13, HBD 6, PSA 204.22, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccccc5F)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: WASZKNXEGGPPSK-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 7.76 nM (pChEMBL 8.109999656677246)
Descriptors: MW 529.58, ALogP -0.46, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccccc5Cl)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: JWKSLRKCKNJUQV-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 18.21 nM (pChEMBL 7.739999771118164)
Descriptors: MW 546.03, ALogP 0.05, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccccc5C(F)(F)F)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: XXPCRZFQXJAQCO-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 579.58, ALogP 0.42, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccccc5OC)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: OUHCEJLDHLLTDI-CMCWBKRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 541.61, ALogP -0.59, HBA 13, HBD 5, PSA 176.15, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(F)c(Cl)c5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: OLGILINEDFSECC-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 564.02, ALogP 0.19, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(Cl)c(Cl)c5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: CBDPEPRMHBCTEB-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 580.48, ALogP 0.7, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5cc(Cl)cc(Cl)c5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: DJUDKDQJDINBSJ-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 580.48, ALogP 0.7, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5cccc(F)c5F)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: RYJFGYAMEOEOBG-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 547.57, ALogP -0.32, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(Cl)cc5F)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: JJWGGTHCGBCFBM-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 564.02, ALogP 0.19, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(CC(=O)O)cc5Br)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: OXDQFSDLOJUORN-UGCAPWQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 648.52, ALogP -0.21, HBA 13, HBD 6, PSA 204.22, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: VOMVVKGMVNIXGH-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.52, ALogP -0.51, HBA 11, HBD 4, PSA 154.89, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(F)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: QZSNGWNKFCNGLP-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.51, ALogP -0.37, HBA 11, HBD 4, PSA 154.89, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OC)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: LVFIZODFBSVCOC-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.54, ALogP -0.5, HBA 12, HBD 4, PSA 164.12, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCCOC)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: DHSVSNGIGFVEQT-CMCWBKRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 542.6, ALogP -0.48, HBA 13, HBD 4, PSA 173.35, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCc6ccccc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: BMVQYTBZDSZAEL-NLJXWPIHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 574.64, ALogP 1.07, HBA 12, HBD 4, PSA 164.12, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCc6ccc(Cl)cc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: MUNVDVWWEQGHID-NLJXWPIHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 609.09, ALogP 1.72, HBA 12, HBD 4, PSA 164.12, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCc6ccc(F)cc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: GESPVKNCXDLKEW-NLJXWPIHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 592.63, ALogP 1.21, HBA 12, HBD 4, PSA 164.12, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCc6ccc(C(F)(F)F)cc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: FKJZJHHCFXKNFO-NLJXWPIHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 642.64, ALogP 2.09, HBA 12, HBD 4, PSA 164.12, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCc6ccncc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: KRSDSGUJIIYWTO-NBCVKUGOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 575.63, ALogP 0.46, HBA 13, HBD 4, PSA 177.01, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCCCc6ccccc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: GDLSEFIWYFWPFI-YRIIQKNPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 16.32 nM (pChEMBL 7.789999961853027)
Descriptors: MW 602.7, ALogP 1.5, HBA 12, HBD 4, PSA 164.12, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCC(=O)OCC)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: GATMPFQLRGDCAR-UGCAPWQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 570.61, ALogP -0.57, HBA 14, HBD 4, PSA 190.42, QED 0.24
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1.Cl
InChIKey: SHNUYJZAJHWURD-FERBBOLQSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.51, ALogP 4.67, HBA 4, HBD 2, PSA 92.03, QED 0.38
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3CCN3C(=N)N)n2)cc1.Cl
InChIKey: SCIZSGHQFGJAFK-LMOVPXPDSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 expressed in Sf9 cells assessed as radiolabeled products using 10 uM sphingosine and 10 uM gamma[32P]ATP by liquid scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.49, ALogP 4.28, HBA 4, HBD 2, PSA 92.03, QED 0.4
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3[C@@H](O)CCN3C(=N)N)n2)cc1.Cl
InChIKey: QYEZYRTWOFMZLJ-APTPAJQOSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 expressed in Sf9 cells assessed as radiolabeled products using 10 uM sphingosine and 10 uM gamma[32P]ATP by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 3.64, HBA 5, HBD 3, PSA 112.26, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3C(=N)N)n2)cc1.Cl
InChIKey: HMEHBENDHAHHNT-URBRKQAFSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 expressed in Sf9 cells assessed as radiolabeled products using 10 uM sphingosine and 10 uM gamma[32P]ATP by liquid scintillation counting
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 385.51, ALogP 3.64, HBA 5, HBD 3, PSA 112.26, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(-c2nc([C@@H]3CCCN3C(=N)N)no2)cc1.Cl
InChIKey: DTOZNNQBEWKNDH-FERBBOLQSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 expressed in Sf9 cells assessed as radiolabeled products using 10 uM sphingosine and 10 uM gamma[32P]ATP by liquid scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.51, ALogP 4.67, HBA 4, HBD 2, PSA 92.03, QED 0.38
Compound (SMILES): CCCCCCCCc1ccc(-c2noc(C[C@@H]3CCCN3C(=N)N)n2)cc1.Cl
InChIKey: REAGUXWEQBFUPB-FYZYNONXSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 expressed in Sf9 cells assessed as radiolabeled products using 10 uM sphingosine and 10 uM gamma[32P]ATP by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.54, ALogP 4.54, HBA 4, HBD 2, PSA 92.03, QED 0.36
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: WOOMTSKDELSZEB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 389.5, ALogP 4.45, HBA 3, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc2n1Cc1ccccc1
InChIKey: MJFFSDYJUCUECB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62463
Assay: Displacement of [3H]-vasopressin from mouse vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.56, ALogP 5.66, HBA 3, HBD 0, PSA 34.47, QED 0.42
Compound (SMILES): O=C(c1c[nH]c2cc(Cl)ccc12)N1CCC2(CC1)OCc1ccccc12
InChIKey: FPWHCHLKTSMBLA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-vasopressin from human vasopressin V2 receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay
Measurement: Ki > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 366.85, ALogP 4.48, HBA 2, HBD 1, PSA 45.33, QED 0.69
Compound (SMILES): O=C(c1c[nH]c2ccccc12)N1CCC2(CC1)OCc1ccccc12
InChIKey: HQZJVHRNLPZSAT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 332.4, ALogP 3.83, HBA 2, HBD 1, PSA 45.33, QED 0.74
Compound (SMILES): CN1CCN(C(=O)Cn2cc(C(=O)N3CCC4(CC3)OCc3ccccc34)c3ccc(Cl)cc32)CC1
InChIKey: QYTYCLFCXDNBPJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 507.03, ALogP 3.73, HBA 5, HBD 0, PSA 58.02, QED 0.54