lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
InChIKey: HDZDPXBIYCSDDH-VTTCKZLXSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 1653.93
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: VFNHZYPRVNMVMJ-LRMMECSQSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1126.34
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: IXIMYCBJBCLDEU-XZUOCMGYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 85300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 1029.22
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: CMNOZRCPFNYYJM-XZUOCMGYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 970.15, ALogP -1.59, HBA 10, HBD 13, PSA 368.8, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: ICUUCVBWMRADGQ-NICUNNCGSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 783.94, ALogP -2.8, HBA 9, HBD 11, PSA 323.91, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YNYJDHTUEKXVJY-HSADOSSNSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1165.46
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC
InChIKey: GYWBMNXCPLEQOU-GYLBKRORSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 1125.39
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BYWMMCREGHDVJU-MONHXIESSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1109.35
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AZVYVJGEEFXZOQ-NBBYSTNSSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1095.32
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JLUPVHTXBFVAOI-QMZHBYBTSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1081.29
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FOAWDRCVIVPXMZ-YCBHXASOSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1137.4
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OWRPRHAQCJSCIQ-VUSFATCJSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1151.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCC(=O)NCC(=O)Nc1ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)C(C)C)cc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YQVMYZMFAIZTCM-YJBFICLLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-NPY from Y1 receptor in human MCF7 cells in presence of 1 uM BBN
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3240.75
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(O)cc1O
InChIKey: PUWYKGRRMWBUMC-PKTZIBPZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 622.77, ALogP -0.26, HBA 9, HBD 11, PSA 265.01, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)CNC(=O)Cc1ccc(O)cc1O
InChIKey: VOHSSMWQBGZEPJ-JOCHJYFZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 564.73, ALogP -0.1, HBA 8, HBD 10, PSA 227.71, QED 0.05
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12
InChIKey: QZQPWENRBMMZOH-RSXGOPAZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 628.82, ALogP 0.21, HBA 7, HBD 10, PSA 246.13, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1
InChIKey: FWWBBCPJXPFKHV-RPWUZVMVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 605.79, ALogP -0.56, HBA 8, HBD 10, PSA 250.57, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccccc1
InChIKey: JQXCSODNABPIMB-RPWUZVMVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 589.79, ALogP -0.27, HBA 7, HBD 9, PSA 230.34, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccccc1O
InChIKey: BLGJHYARCHZBSE-PKTZIBPZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 605.78, ALogP -0.56, HBA 8, HBD 10, PSA 250.57, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCCCCCNCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: XGBGASALZVXTHW-ZEQRLZLVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: JHBPFTXJBKFTTD-ZEQRLZLVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)CNC(=O)Cc1ccc(O)cc1O
InChIKey: MSZPDQXDEPKPTE-JOCHJYFZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 564.73, ALogP -0.1, HBA 8, HBD 10, PSA 227.71, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCCNCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: WCAYMJJRQCAKEU-ZEQRLZLVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: RNOUIDKUCKQSAJ-ZEQRLZLVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: QUIDUYNONCGJJB-ZEQRLZLVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCNCCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: YKEFMYZTQUPHTQ-ZEQRLZLVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCNCCCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: QRAQEDVFYQNBFW-ZEQRLZLVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12
InChIKey: WZJYDGQNPKYKCI-RSXGOPAZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 628.82, ALogP 0.21, HBA 7, HBD 10, PSA 246.13, QED 0.04
Compound (SMILES): O=C1c2ccccc2N[C@H]2[C@H](O)c3ccccc3N12
InChIKey: JQCPIZLOHIHHFG-ZIAGYGMSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Uncompetitive inhibition of human recombinant IDO1 using L-tryptophan as substrate
Measurement: Ki = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 252.27, ALogP 2.13, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1
InChIKey: OLBJIULZJKWFBM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.35, ALogP 2.12, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: HRXZKNPWPDMECN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 327.77, ALogP 2.77, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(C#N)cc2)c2ccccc2c1=O
InChIKey: LMZNGBHZTQHRNO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 318.34, ALogP 1.99, HBA 5, HBD 1, PSA 87.78, QED 0.8
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2c1=O
InChIKey: QSFPWDNPWVATOZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 362.22, ALogP 3.42, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Br)c(Cl)c2)c2ccccc2c1=O
InChIKey: FYSHMWJFFJWVKP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.67, ALogP 3.53, HBA 4, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)c2ccccc2c1=O
InChIKey: VDHPLAPBEJSIOF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.22, ALogP 3.9, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: BNNASEDGPWHTHE-KROHSLPISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1122.49
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MDBCVQICXHJJOT-OLWHXJRFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1106.49
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: HGZZTWJLHMXVLA-KROHSLPISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1120.47
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: OEQNFVNKBLFOMB-VKRQKYIYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1186.93
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: OOSLCLQKOPVTMB-KZAPZTGXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1154.48
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ZJMFQHSZHOIZKP-VKRQKYIYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1170.48
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: PNSNFVXPYHVQAW-XLCRHDPXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1168.94
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: SAUJAVXLZRYAKZ-MNNHJQATSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1152.49
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: FXRLMRMXDKRAPG-NARDEVSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1136.49
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RIVFGUDHQHDARY-IUOMSUCTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: EC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1152.49
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCCn2c3ccccc3c(=O)c3ccccc32)cc1
InChIKey: WJIXCIQBVXTYFE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 427.54, ALogP 5.7, HBA 4, HBD 0, PSA 48.3, QED 0.28
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)OCCn3c4ccccc4c(=O)c4ccccc43)ccc2c1
InChIKey: JFMUHNFTFBLUNK-IBGZPJMESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 451.52, ALogP 5.66, HBA 5, HBD 0, PSA 57.53, QED 0.25
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)OCCn1c2ccccc2c(=O)c2ccccc21
InChIKey: WOJYTUOEVCLFNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 401.42, ALogP 3.94, HBA 6, HBD 0, PSA 74.6, QED 0.29
Compound (SMILES): O=c1c2ccccc2n(CCOS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIKey: JSUFYBHISDIHDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 88100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 447.43, ALogP 4.58, HBA 5, HBD 0, PSA 65.37, QED 0.33
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)n2c3ccccc3c(=O)c3ccccc32)cc1
InChIKey: IUAQWUQWTOFVEU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 383.49, ALogP 5.8, HBA 3, HBD 0, PSA 39.07, QED 0.42
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)n3c4ccccc4c(=O)c4ccccc43)ccc2c1
InChIKey: FLPQQSAIERXZQO-KRWDZBQOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 407.47, ALogP 5.76, HBA 4, HBD 0, PSA 48.3, QED 0.36
Compound (SMILES): COC[C@H](C)Oc1cc(CCc2c(F)cccc2F)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: GQAYYDKEDCYYMN-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.47, ALogP 4.51, HBA 5, HBD 2, PSA 97.75, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: BSPJDKCMFIPBAW-JPBGFCRCSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Native Main protease expressed in Escherichia coli using MCA-labeled substrate by FRET-based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): O=C(NCC1CC1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: NSYOWNMYXMUFHH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.35, ALogP 5.84, HBA 3, HBD 1, PSA 51.22, QED 0.46
Compound (SMILES): O=C(c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1)N1CCCC1
InChIKey: ZDUFQAJHKGKMQW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.35, ALogP 5.93, HBA 3, HBD 0, PSA 42.43, QED 0.46
Compound (SMILES): O=C(NC1CCC1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: YRORDIALXSEBNJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.35, ALogP 5.98, HBA 3, HBD 1, PSA 51.22, QED 0.47
Compound (SMILES): CC(C)CNC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: SIDBKCIQXCEIJS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.36, ALogP 6.08, HBA 3, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CCC(C)NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: JSHKOWWOAAWJJF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.36, ALogP 6.23, HBA 3, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: SXONLDCVNFEQCH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.36, ALogP 6.23, HBA 3, HBD 1, PSA 51.22, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: AWFBHJQNBWSWAR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.36, ALogP 6.18, HBA 3, HBD 0, PSA 42.43, QED 0.4
Compound (SMILES): O=C(NC1CC2CCC1C2)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: AYUGSPUFYVWZLP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 499.41, ALogP 6.62, HBA 3, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: WCTJTYALDQBUBV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.26, ALogP 4.8, HBA 3, HBD 1, PSA 65.21, QED 0.64
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: LQPMZZIIOKLZQG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 579.86, ALogP 6.47, HBA 5, HBD 1, PSA 85.36, QED 0.26
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)ccc1Cl)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: BPZOEMKYRIFPIG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 614.31, ALogP 7.12, HBA 5, HBD 1, PSA 85.36, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cccc(Cc3cc(Cl)ccc3OCc3ccc(Cl)cc3F)n2)cc1
InChIKey: NVPDIBBYSPFSSM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 559.45, ALogP 6.12, HBA 5, HBD 1, PSA 85.36, QED 0.28
Compound (SMILES): CCCS(=O)(=O)NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: JAGMAGAJWLPFFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 511.4, ALogP 5.17, HBA 5, HBD 1, PSA 85.36, QED 0.43
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: LDFRXJWXVDCNFQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 614.31, ALogP 7.12, HBA 5, HBD 1, PSA 85.36, QED 0.23
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BGSALHZPAQZAHJ-PUEDFKRLSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 752.96, ALogP 0.14, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): CC(=O)N[C@H]1CCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AFNRRDIWKWELBR-NABDUWAGSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 795, ALogP 0.31, HBA 8, HBD 8, PSA 248.02, QED 0.11
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GZFHDQJCXSMNJI-PZBSVLGOSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 737.95, ALogP 1.2, HBA 7, HBD 7, PSA 218.92, QED 0.13
Compound (SMILES): CC1(C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VACZZMOZIGIKHH-QKUYTOGTSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 766.99, ALogP 0.53, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FPWOHGZVKSVJIA-JNRWAQIZSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 766.99, ALogP 0.53, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1
InChIKey: LAWDPDZBMWSSLX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 448.49, ALogP 3.84, HBA 4, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): CCCCCCNC(=O)c1ncc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIKey: OWUBZQNYYJEHEA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.5, ALogP 3.77, HBA 5, HBD 1, PSA 78.43, QED 0.6
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIKey: QKWLRODKIRAAQF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 448.49, ALogP 3.84, HBA 4, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): O=C(NCCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: ALNBEEWFQUYNMP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 461.49, ALogP 3.38, HBA 5, HBD 1, PSA 78.43, QED 0.64
Compound (SMILES): O=C(NCCCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: ZSWOIVIXCCZNJP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.52, ALogP 3.77, HBA 5, HBD 1, PSA 78.43, QED 0.59
Compound (SMILES): CCCCCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: NCJMWOVOUKBBEF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.48, ALogP 3.38, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): CCCCCCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: BMWFXJOQYUAESO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 463.5, ALogP 3.77, HBA 5, HBD 1, PSA 78.43, QED 0.6
Compound (SMILES): CCCCCCCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: KHZYPVIQTUBFJE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 477.53, ALogP 4.16, HBA 5, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: ROYPFGQMSMXLRB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.89, ALogP 4.36, HBA 5, HBD 1, PSA 78.43, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: XILJDMHVCGVOES-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 455.44, ALogP 3.71, HBA 5, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: CKIBNNYWZAXTRH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.47, ALogP 3.39, HBA 5, HBD 1, PSA 78.43, QED 0.62
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: AWSWGFLZVRYNMI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 497.52, ALogP 3.82, HBA 5, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CC(CNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1)c1ccccc1
InChIKey: AXJYGGLVVOCLNI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.52, ALogP 3.99, HBA 5, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1)c1ccccc1
InChIKey: IJDYQKWQIBEHBO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 497.48, ALogP 3.07, HBA 6, HBD 1, PSA 95.5, QED 0.53
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: SLQTUMVIMBTKIA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.47, ALogP 3.59, HBA 6, HBD 2, PSA 107.11, QED 0.45
Compound (SMILES): Cc1cnc(CNC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)cn1
InChIKey: JSKCBBJNQMKSTI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 485.47, ALogP 2.49, HBA 7, HBD 1, PSA 104.21, QED 0.59
Compound (SMILES): O=C(NCc1nccs1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: NJJGBNUYIOHKAB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 476.48, ALogP 2.84, HBA 7, HBD 1, PSA 91.32, QED 0.61
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)o1
InChIKey: CFQCWHCUFFJKDW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 473.46, ALogP 3.29, HBA 6, HBD 1, PSA 91.57, QED 0.61
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)o1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: DKACSJZPBDPRDC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 527.43, ALogP 4, HBA 6, HBD 1, PSA 91.57, QED 0.5
Compound (SMILES): CC(C(=O)N1CCN(c2ccc(C(=O)NCCC3CC3)nn2)CC1)(C(F)(F)F)C(F)(F)F
InChIKey: OXYOAVSPJRYTSY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 467.41, ALogP 2.79, HBA 5, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)nn1
InChIKey: RCVPUPWQGZXUEJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.42, ALogP 2.58, HBA 6, HBD 1, PSA 91.57, QED 0.75
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cnc(Cl)nc3C(F)(F)F)CC2)nn1
InChIKey: GKRDSGDSMIVUKZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 483.88, ALogP 2.43, HBA 7, HBD 1, PSA 104.21, QED 0.63
Compound (SMILES): Cc1cc(C(=O)N2CCN(c3ccc(C(=O)NCCC4CC4)nn3)CC2)c(C(F)(F)F)o1
InChIKey: KJMXCRFBUNSWBZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.45, ALogP 2.89, HBA 6, HBD 1, PSA 91.57, QED 0.73
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(F)ccc3Cl)CC2)nn1
InChIKey: LMLXNRYGWLSELC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 431.9, ALogP 2.76, HBA 5, HBD 1, PSA 78.43, QED 0.76
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(F)ccc3C(F)(F)F)CC2)nn1
InChIKey: QMZSSLLJQUFMHM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.45, ALogP 3.13, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(Cl)ccc3C(F)(F)F)CC2)nn1
InChIKey: XRUGFRWMDURAFZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 481.91, ALogP 3.64, HBA 5, HBD 1, PSA 78.43, QED 0.68
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(Cl)ccc3Cl)CC2)nn1
InChIKey: UPRHRDVCISBLNY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 448.35, ALogP 3.28, HBA 5, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cccc(F)c3C(F)(F)F)CC2)nn1
InChIKey: AHPITNKHMUCYLX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 465.45, ALogP 3.13, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1
InChIKey: SSZHESNDOMBSRV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 400.49, ALogP 1.3, HBA 9, HBD 3, PSA 126.98, QED 0.43