lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2
InChIKey: XYHWHDGNYCZFTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 304.34, ALogP 2.35, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): Oc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIKey: GGLUSRMIDJJVLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 255.32, ALogP 1.46, HBA 4, HBD 2, PSA 58.04, QED 0.85
Compound (SMILES): Nc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIKey: AKAGBZJKYPRLQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.34, ALogP 1.34, HBA 4, HBD 2, PSA 63.83, QED 0.85
Compound (SMILES): COc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIKey: ATZHNYMZPOTUJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 269.35, ALogP 1.76, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): CNc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIKey: VIARDDXFSMLNLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 268.36, ALogP 1.8, HBA 4, HBD 2, PSA 49.84, QED 0.89
Compound (SMILES): CCNc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIKey: CUKNTJYBQJMAEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 2.19, HBA 4, HBD 2, PSA 49.84, QED 0.9
Compound (SMILES): CN(C)c1nc(Cc2ccccc2)nc2c1CCNCC2
InChIKey: MJLBRTVYQCPHTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 282.39, ALogP 1.82, HBA 4, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): c1ccc(Cc2nc3c(c(N4CCOCC4)n2)CCNCC3)cc1
InChIKey: MRJLQHDVAIQFFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 324.43, ALogP 1.59, HBA 5, HBD 1, PSA 50.28, QED 0.93
Compound (SMILES): CNc1nc(C(C)c2ccccc2)nc2c1CCNCC2
InChIKey: RNJKYOKEWFJMSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 282.39, ALogP 2.36, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): CNc1nc(C(C)(C)c2ccccc2)nc2c1CCNCC2
InChIKey: WUDRCBZOAWVACN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.42, ALogP 2.53, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): c1cc2c3c(c[nH]c3c1)CC1CNCCN21
InChIKey: FSAALEHYCCSDSA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 213.28, ALogP 1.5, HBA 2, HBD 2, PSA 31.06, QED 0.69
Compound (SMILES): CN1CCN2c3cccc4[nH]cc(c34)CC2C1
InChIKey: SLMGXVGSOPZIFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 227.31, ALogP 1.84, HBA 2, HBD 1, PSA 22.27, QED 0.74
Compound (SMILES): CCN1CCN2c3cccc4[nH]cc(c34)CC2C1
InChIKey: GORHDCZLLBWZAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 241.34, ALogP 2.23, HBA 2, HBD 1, PSA 22.27, QED 0.83
Compound (SMILES): CCCN1CCN2c3cccc4[nH]cc(c34)CC2C1
InChIKey: WDTMSPNCLRUYLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 255.37, ALogP 2.62, HBA 2, HBD 1, PSA 22.27, QED 0.89
Compound (SMILES): CCCCN1CCN2c3cccc4[nH]cc(c34)CC2C1
InChIKey: HVAOTAPASCTPHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 269.39, ALogP 3.01, HBA 2, HBD 1, PSA 22.27, QED 0.93
Compound (SMILES): CC(C)CN1CCN2c3cccc4[nH]cc(c34)CC2C1
InChIKey: DMGPDLSWGBDRHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 269.39, ALogP 2.87, HBA 2, HBD 1, PSA 22.27, QED 0.91
Compound (SMILES): CCCCCN1CCN2c3cccc4[nH]cc(c34)CC2C1
InChIKey: RJWCQAKUQRSOTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 283.42, ALogP 3.4, HBA 2, HBD 1, PSA 22.27, QED 0.87
Compound (SMILES): CC(C)CCN1CCN2c3cccc4[nH]cc(c34)CC2C1
InChIKey: FCALCRRTZHDENL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 283.42, ALogP 3.26, HBA 2, HBD 1, PSA 22.27, QED 0.93
Compound (SMILES): c1cc2c3c(c[nH]c3c1)CC1CN(CC3CCCCC3)CCN21
InChIKey: FKYWQYRHUAFYJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 309.46, ALogP 3.79, HBA 2, HBD 1, PSA 22.27, QED 0.91
Compound (SMILES): c1ccc(CN2CCN3c4cccc5[nH]cc(c45)CC3C2)cc1
InChIKey: YPDPMVCWRIXMHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.41, ALogP 3.41, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): c1ccc(-c2ccccc2CN2CCN3c4cccc5[nH]cc(c45)CC3C2)cc1
InChIKey: VJYRFSZIRUISDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 379.51, ALogP 5.08, HBA 2, HBD 1, PSA 22.27, QED 0.54
Compound (SMILES): c1ccc(-c2cccc(CN3CCN4c5cccc6[nH]cc(c56)CC4C3)c2)cc1
InChIKey: YMYDUVXFUAIERG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 379.51, ALogP 5.08, HBA 2, HBD 1, PSA 22.27, QED 0.54
Compound (SMILES): c1ccc(-c2ccc(CN3CCN4c5cccc6[nH]cc(c56)CC4C3)cc2)cc1
InChIKey: LBALZQQRFZMPJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.51, ALogP 5.08, HBA 2, HBD 1, PSA 22.27, QED 0.54
Compound (SMILES): Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1
InChIKey: YBAWYTYNMZWMMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 398.38, ALogP 4.92, HBA 2, HBD 2, PSA 37.05, QED 0.4
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: GJMOESWNGQCUNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 353.45, ALogP 2.21, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): Cc1ccccc1S(=O)(=O)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: VXWKZRBIKLRWCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 367.47, ALogP 2.52, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): Cc1cccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)c1
InChIKey: MIIIQNSWBUGKEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 367.47, ALogP 2.52, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)cc1
InChIKey: XDPLLMUFCKSYAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 367.47, ALogP 2.52, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1F)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: NJVMNGNTGSRRDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 371.44, ALogP 2.35, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: FRDVOZMDNOYFJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 371.44, ALogP 2.35, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: JQUVGNFVRZWODK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.44, ALogP 2.35, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: PJALJOKVVODHLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 387.89, ALogP 2.87, HBA 5, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): O=S(=O)(C1=CC=C=C=C1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: SETKOGLMFMLVIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 351.43, ALogP 1.92, HBA 5, HBD 1, PSA 54.34, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: UUAAWZUEHMOCBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.89, ALogP 2.87, HBA 5, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): COc1ccccc1S(=O)(=O)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: NWDBPARGLORFCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 383.47, ALogP 2.22, HBA 6, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): COc1cccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)c1
InChIKey: DOBUOBAPPQDHPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 383.47, ALogP 2.22, HBA 6, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)cc1
InChIKey: JWWWFBOCQFFGBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 383.47, ALogP 2.22, HBA 6, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): NNC(=S)Nc1ccccc1F
InChIKey: TWFLAERJMLKDNL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 185.23, ALogP 0.99, HBA 2, HBD 3, PSA 50.08, QED 0.35
Compound (SMILES): NNC(=S)Nc1ccccc1Br
InChIKey: IZUROGMFYWVTHE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.13, ALogP 1.61, HBA 2, HBD 3, PSA 50.08, QED 0.4
Compound (SMILES): NNC(=S)Nc1cccc(Br)c1
InChIKey: MAPPIIPCKZAUDC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 246.13, ALogP 1.61, HBA 2, HBD 3, PSA 50.08, QED 0.4
Compound (SMILES): NNC(=S)Nc1cccc(F)c1
InChIKey: HLLFMTUWRLDCPF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 185.23, ALogP 0.99, HBA 2, HBD 3, PSA 50.08, QED 0.35
Compound (SMILES): N#Cc1cccc(NC(=S)NN)c1
InChIKey: YFKHSXXWOSKROA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 192.25, ALogP 0.72, HBA 3, HBD 3, PSA 73.87, QED 0.35
Compound (SMILES): NNC(=S)Nc1cccc(C(F)(F)F)c1
InChIKey: KDDAUQBQXBHUPJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 235.23, ALogP 1.87, HBA 2, HBD 3, PSA 50.08, QED 0.39
Compound (SMILES): NNC(=S)Nc1ccc(F)cc1
InChIKey: HDQJJEUAWXLNCD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 185.23, ALogP 0.99, HBA 2, HBD 3, PSA 50.08, QED 0.35
Compound (SMILES): NNC(=S)Nc1ccc(Br)cc1
InChIKey: ACKSCWQUPJXVIC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 246.13, ALogP 1.61, HBA 2, HBD 3, PSA 50.08, QED 0.4
Compound (SMILES): NNC(=S)Nc1ccc(I)cc1
InChIKey: CCSJNFXUPWXVKI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 293.13, ALogP 1.45, HBA 2, HBD 3, PSA 50.08, QED 0.32
Compound (SMILES): N#Cc1ccc(NC(=S)NN)cc1
InChIKey: NHBZTXUXLQOANE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 192.25, ALogP 0.72, HBA 3, HBD 3, PSA 73.87, QED 0.35
Compound (SMILES): CN(C)c1ccc(NC(=S)NN)cc1
InChIKey: BUTRWRZGFTVYAG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.31, ALogP 0.91, HBA 3, HBD 3, PSA 53.32, QED 0.38
Compound (SMILES): NNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: XUUZUFNGKWHTSA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 212.23, ALogP 0.75, HBA 4, HBD 3, PSA 93.22, QED 0.29
Compound (SMILES): Cc1ccc(NC(=S)NN)cc1
InChIKey: IEAWRKQVDLFINI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 181.26, ALogP 1.16, HBA 2, HBD 3, PSA 50.08, QED 0.35
Compound (SMILES): CSc1ccc(NC(=S)NN)cc1
InChIKey: JCSAIFUTSIBZHB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 213.33, ALogP 1.57, HBA 3, HBD 3, PSA 50.08, QED 0.3
Compound (SMILES): NNC(=S)Nc1cc(Cl)ccc1Cl
InChIKey: XBDSQQOEXKOZJQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 236.13, ALogP 2.15, HBA 2, HBD 3, PSA 50.08, QED 0.4
Compound (SMILES): NNC(=S)Nc1cccc(Cl)c1Cl
InChIKey: WMKBKUQEIHLEHL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.13, ALogP 2.15, HBA 2, HBD 3, PSA 50.08, QED 0.4
Compound (SMILES): COc1ccc(Cl)cc1NC(=S)NN
InChIKey: PHQRMOLDBPBPIX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.71, ALogP 1.51, HBA 3, HBD 3, PSA 59.31, QED 0.41
Compound (SMILES): NNC(=S)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: ZCWCMFLBUKHFEZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.68, ALogP 1.41, HBA 4, HBD 3, PSA 93.22, QED 0.32
Compound (SMILES): NNC(=S)Nc1ccc(Cl)cc1Cl
InChIKey: PEWKSNLNCRYBNV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.13, ALogP 2.15, HBA 2, HBD 3, PSA 50.08, QED 0.4
Compound (SMILES): NNC(=S)Nc1cc(Cl)cc(Cl)c1
InChIKey: KLIUNSPARHGWSX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 236.13, ALogP 2.15, HBA 2, HBD 3, PSA 50.08, QED 0.4
Compound (SMILES): NNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIKey: QGZUHVBYSLKJHG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 236.13, ALogP 2.15, HBA 2, HBD 3, PSA 50.08, QED 0.4
Compound (SMILES): NNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DHMWCLUJROEWGO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.68, ALogP 2.52, HBA 2, HBD 3, PSA 50.08, QED 0.42
Compound (SMILES): N#Cc1ccc(NC(=S)NN)cc1Cl
InChIKey: NPPJXJDXDDQEOG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 226.69, ALogP 1.37, HBA 3, HBD 3, PSA 73.87, QED 0.38
Compound (SMILES): NNC(=S)Nc1cc(Cl)c(Cl)cc1Cl
InChIKey: LGXQFNVTONXVLO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.57, ALogP 2.81, HBA 2, HBD 3, PSA 50.08, QED 0.32
Compound (SMILES): NNC(=S)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: KZJZNUKNZAYDMH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 257.19, ALogP 1.54, HBA 2, HBD 3, PSA 50.08, QED 0.18
Compound (SMILES): CN(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIKey: JSJDROHZELTCLA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.25, ALogP 4.33, HBA 2, HBD 2, PSA 27.3, QED 0.65
Compound (SMILES): CN(NC(=S)Nc1ccc(C#N)c(Cl)c1)c1ccccc1
InChIKey: GXMPTSQRSHMAJN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.82, ALogP 3.55, HBA 3, HBD 2, PSA 51.09, QED 0.67
Compound (SMILES): O=C(CCCOc1ccc2ccc(=O)oc2c1)N1CCN(c2ccccc2)CC1
InChIKey: SYHBCRQRXZTJAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 392.46, ALogP 3.3, HBA 5, HBD 0, PSA 62.99, QED 0.48
Compound (SMILES): O=C(CCCOc1ccc2ccc(=O)oc2c1)N1CCN(c2ccccc2O)CC1
InChIKey: MBPSPTSVKOOZAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.45, ALogP 3.01, HBA 6, HBD 1, PSA 83.22, QED 0.5
Compound (SMILES): O=C(CCCOc1ccc2ccc(=O)oc2c1)N1CCN(c2ccccc2F)CC1
InChIKey: YHOCWZPXLDKWFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 410.45, ALogP 3.44, HBA 5, HBD 0, PSA 62.99, QED 0.46
Compound (SMILES): O=C(CCCOc1ccc2ccc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: XNBKEQHQCLFXBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.45, ALogP 3.44, HBA 5, HBD 0, PSA 62.99, QED 0.46
Compound (SMILES): O=C(CCCOc1ccc2ccc(=O)oc2c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: UBMWAMCPOIJFTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 461.35, ALogP 4.61, HBA 5, HBD 0, PSA 62.99, QED 0.4
Compound (SMILES): O=C(CCCOc1ccc2ccc(=O)oc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: GJVAFWHEAOFOAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 405.49, ALogP 4.43, HBA 4, HBD 0, PSA 59.75, QED 0.43
Compound (SMILES): O=C(CCCOc1ccc2ccc(=O)oc2c1)N1CCC(O)(c2ccc(Br)cc2)CC1
InChIKey: KOBHORUUTSCXEH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 486.36, ALogP 4.22, HBA 5, HBD 1, PSA 79.98, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCC(=O)N3CCN(c4ccccc4)CC3)ccc12
InChIKey: IXMMPFRXJWSRMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 406.48, ALogP 3.61, HBA 5, HBD 0, PSA 62.99, QED 0.46
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: MUTPWJCHZIMJSP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: CZBWGHKLVDVZHV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): Cc1csc(-c2ccc(N)c(NC(=O)c3ccc(N4CCC5(CC4)CNC(=O)O5)nc3)c2)c1
InChIKey: JVHSVVSSADEQAX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.56, ALogP 4.03, HBA 7, HBD 3, PSA 109.58, QED 0.5
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: BJYDJXHEOGYQLF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 443.51, ALogP 3.66, HBA 6, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: BRPCQVRPLNOXLB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.5, ALogP 3.8, HBA 6, HBD 3, PSA 109.58, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc(N)c(NC(=O)c3ccc(N4CCC5(CC4)CNC(=O)O5)nc3)c2)cn1
InChIKey: DGUXFCHSPASYAU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.5, ALogP 2.4, HBA 8, HBD 3, PSA 127.4, QED 0.52
Compound (SMILES): Cn1cnc(-c2ccc(N)c(NC(=O)c3ccc(N4CCC5(CC4)CNC(=O)O5)nc3)c2)c1
InChIKey: DSWYPLARVKNCBB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 447.5, ALogP 2.4, HBA 8, HBD 3, PSA 127.4, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: KFRBESWRZGMTJN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 367.41, ALogP 1.99, HBA 6, HBD 3, PSA 109.58, QED 0.72
Compound (SMILES): C=CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)CCC1
InChIKey: XXTBGKDWFYXGDZ-KJCKJCAZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor (unknown origin) by competitive binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 410.98, ALogP 4.85, HBA 3, HBD 3, PSA 77.76, QED 0.24
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells incubated for 30 mins
Measurement: EC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): COc1ccc(F)cc1[C@@H](C)Oc1cc(-c2cnnn2C)cnc1N
InChIKey: GXUFIECYEKHMLD-SNVBAGLBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 343.36, ALogP 2.75, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(-c2cn(C)nc2C)cnc1N
InChIKey: WKWCRLSGXLINPN-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 383.43, ALogP 3.01, HBA 6, HBD 2, PSA 95.06, QED 0.71
Compound (SMILES): Cc1nn(C)cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2C(=O)N(C)C)c1
InChIKey: CZKOZZRYDBLSRF-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.45, ALogP 3.35, HBA 6, HBD 1, PSA 86.27, QED 0.71
Compound (SMILES): COc1ncccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)n1
InChIKey: RXGKFHNEIKQBGI-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 407.41, ALogP 2.99, HBA 9, HBD 1, PSA 113.86, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(-c2cccnc2OC)cnc1N
InChIKey: AMLQLZSHSQNJKQ-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 397.41, ALogP 2.77, HBA 7, HBD 2, PSA 112.25, QED 0.66
Compound (SMILES): C[C@@H](Oc1cc(-c2cccc(S(C)(=O)=O)c2)cnc1N)c1cc(F)ccc1-n1nccn1
InChIKey: BCKZYTLSGWMFTG-CQSZACIVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 453.5, ALogP 3.59, HBA 8, HBD 1, PSA 112.99, QED 0.47
Compound (SMILES): N#Cc1[nH]nc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCC2
InChIKey: JPFKGTKMTHTBAD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 351.34, ALogP 2.58, HBA 6, HBD 2, PSA 109.84, QED 0.64
Compound (SMILES): N#Cc1[nH]nc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCC2
InChIKey: IXNVIDNGIIKHPP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 365.37, ALogP 2.97, HBA 6, HBD 2, PSA 109.84, QED 0.63
Compound (SMILES): Cn1ncc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCC2
InChIKey: LMZGMLCWYMKZIR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 354.39, ALogP 3.11, HBA 6, HBD 1, PSA 75.19, QED 0.67
Compound (SMILES): Cn1ncc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCCC2
InChIKey: XZDITQKBHNRUDE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.41, ALogP 3.5, HBA 6, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CCOc2ccc(F)cc21
InChIKey: IEZBZICPLSCIAC-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 379.4, ALogP 3.15, HBA 7, HBD 1, PSA 98.98, QED 0.64
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CCCOc2ccc(F)cc21
InChIKey: HSBYECUDEOYBCG-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 393.42, ALogP 3.54, HBA 7, HBD 1, PSA 98.98, QED 0.63
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: ASQDMAQHZGURLM-GFCCVEGCSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) by off-chip mobility shift assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 395.44, ALogP 3.24, HBA 6, HBD 1, PSA 86.27, QED 0.63
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(c1)O[C@@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: ASQDMAQHZGURLM-LBPRGKRZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.44, ALogP 3.24, HBA 6, HBD 1, PSA 86.27, QED 0.63
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1C(=O)N(C)C2
InChIKey: KTZLYUTXTQABMN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 381.41, ALogP 2.68, HBA 6, HBD 1, PSA 86.27, QED 0.65