lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(NC4CCOCC4)n3)c2c1
InChIKey: WGEXIJRKFDQJCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 437.5, ALogP 4.93, HBA 7, HBD 2, PSA 85.09, QED 0.41
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4cc(O)ccc43)n2)C1
InChIKey: NONWPZRMZADEMH-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 504.59, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.34
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4ccc(O)cc43)n2)C1
InChIKey: GQWKCVUFYCHSLR-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 504.59, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.34
Compound (SMILES): c1ccc2cc(-c3nc4ccccc4n3-c3ccnc(NC4CCCCC4)c3)ccc2c1
InChIKey: IGWWQFBSMMAYKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 418.54, ALogP 6.99, HBA 4, HBD 1, PSA 42.74, QED 0.34
Compound (SMILES): c1ccc2cc(-c3nc4ccccc4n3-c3ccnc(NC4CCOCC4)c3)ccc2c1
InChIKey: JZQQOKUENCAWLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 420.52, ALogP 5.83, HBA 5, HBD 1, PSA 51.97, QED 0.4
Compound (SMILES): C[C@H](O)CNc1cc(-n2c(-c3ccc4ccccc4c3)nc3ccccc32)ccn1
InChIKey: VLBRXKUTMFGCOE-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.48, ALogP 5.03, HBA 5, HBD 2, PSA 62.97, QED 0.44
Compound (SMILES): COc1ccc2c(c1)nc(-c1ccc(Cl)c(Cl)c1)n2-c1ccnc(NC2CCCCC2)c1
InChIKey: VCPZSBQOFFKKEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 467.4, ALogP 7.15, HBA 5, HBD 1, PSA 51.97, QED 0.34
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2cc(-n3c(-c4ccc5ccccc5c4)nc4ccccc43)ccn2)C1
InChIKey: RTDQAEAZHTXYSM-RUZDIDTESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 487.61, ALogP 6.05, HBA 5, HBD 1, PSA 63.05, QED 0.33
Compound (SMILES): Oc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(NC2CCCCC2)c1
InChIKey: HSZNPLMQJHQVIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 434.54, ALogP 6.69, HBA 5, HBD 2, PSA 62.97, QED 0.33
Compound (SMILES): Oc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(N[C@@H]2CCCNC2)c1
InChIKey: PERLLRDOEGMSEP-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 435.53, ALogP 5.11, HBA 6, HBD 3, PSA 75, QED 0.37
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2cc(-n3c(-c4ccc5ccccc5c4)nc4cc(O)ccc43)ccn2)C1
InChIKey: ROGYDKSLJQXHRH-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 503.61, ALogP 5.76, HBA 6, HBD 2, PSA 83.28, QED 0.32
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2cc(-n3c(-c4cccc(O)c4)nc4ccccc43)ccn2)C1
InChIKey: CQERWDWSCNZVRB-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 453.55, ALogP 4.61, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): C[C@H](O)CNc1cc(-n2c(-c3cccc(O)c3)nc3ccccc32)ccn1
InChIKey: AEVXBTIKHBFACQ-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 360.42, ALogP 3.59, HBA 6, HBD 3, PSA 83.2, QED 0.51
Compound (SMILES): Oc1ccc2c(c1)nc(-c1ccc(Cl)c(Cl)c1)n2-c1ccnc(NC2CCCCC2)c1
InChIKey: NITZJWDXCWRXAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 453.37, ALogP 6.84, HBA 5, HBD 2, PSA 62.97, QED 0.36
Compound (SMILES): c1ccc2cc(-c3nc4ccccc4n3-c3ccnc(NC4CCCCC4)n3)ccc2c1
InChIKey: YHHANOMLSREBSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 419.53, ALogP 6.38, HBA 5, HBD 1, PSA 55.63, QED 0.37
Compound (SMILES): c1ccc2cc(-c3nc4ccccc4n3-c3ccnc(NC4CCOCC4)n3)ccc2c1
InChIKey: PFISUKKTQWGHME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 421.5, ALogP 5.23, HBA 6, HBD 1, PSA 64.86, QED 0.43
Compound (SMILES): COc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(NC2CCCCC2)n1
InChIKey: BLYQNHCDMISTOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 449.56, ALogP 6.39, HBA 6, HBD 1, PSA 64.86, QED 0.34
Compound (SMILES): COc1ccc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(NC4CCCCC4)n3)c2c1
InChIKey: QJPWQJPSTPILRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1770 nM (pChEMBL 5.75)
Descriptors: MW 449.56, ALogP 6.39, HBA 6, HBD 1, PSA 64.86, QED 0.34
Compound (SMILES): Clc1ccc(-c2nc3ccccc3n2-c2ccnc(NC3CCOCC3)n2)cc1Cl
InChIKey: NUBHHICZZNJVSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 440.33, ALogP 5.38, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): CC[Si](CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OC[C@H](O)CO)c(C)c1
InChIKey: XRFCYQRGFVMHRQ-OAQYLSRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-galactosidase reporter gene assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 472.7
Compound (SMILES): CC(C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: FAIBUIFXFHIPFJ-RNCFNFMXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 470.78, ALogP 4.73, HBA 5, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)OCC(F)(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: ZRYJYMRLMPZWBS-RNCFNFMXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 421.42, ALogP 3.93, HBA 5, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)OCC(F)(F)C(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: GUDXQQUKTMNTMV-RNCFNFMXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 28970 nM (pChEMBL 4.539999961853027)
Descriptors: MW 453.43, ALogP 4.26, HBA 5, HBD 2, PSA 80.32, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: YJJMOLSEKJHYBL-RNCFNFMXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 85510 nM (pChEMBL 4.070000171661377)
Descriptors: MW 521.43, ALogP 5.2, HBA 5, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): CCC[C@H](NC(=O)OC)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: YSCYMSMZXRNWTI-SKDRFNHKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 353.42, ALogP 3.14, HBA 5, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): CCC[C@H](NC(=O)OCC)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: RLIQCFVIBUBVIC-MFKMUULPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 34770 nM (pChEMBL 4.460000038146973)
Descriptors: MW 367.45, ALogP 3.53, HBA 5, HBD 2, PSA 80.32, QED 0.78
Compound (SMILES): CCCOC(=O)N[C@@H](CCC)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: UBSYYAJQQBGXEF-RISCZKNCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 28540 nM (pChEMBL 4.539999961853027)
Descriptors: MW 381.47, ALogP 3.92, HBA 5, HBD 2, PSA 80.32, QED 0.73
Compound (SMILES): CCC[C@H](NC(=O)OC(C)C)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: SXAQXROVJCHIII-RISCZKNCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 21310 nM (pChEMBL 4.670000076293945)
Descriptors: MW 381.47, ALogP 3.92, HBA 5, HBD 2, PSA 80.32, QED 0.76
Compound (SMILES): CCCCOC(=O)N[C@@H](CCC)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: HDRATRCPKNYCCX-DOMZBBRYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.5, ALogP 4.31, HBA 5, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)OCC(C)C)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: FOENSCNFCWRCMI-DOMZBBRYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 20220 nM (pChEMBL 4.690000057220459)
Descriptors: MW 395.5, ALogP 4.16, HBA 5, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): CCC[C@H](NC(=O)OCCCl)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: QZRMWUXMDSILAK-MFKMUULPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 35380 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.89, ALogP 3.75, HBA 5, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): CCC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: XJCAMXBMINHDOX-SKDRFNHKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 28590 nM (pChEMBL 4.539999961853027)
Descriptors: MW 470.78, ALogP 4.88, HBA 5, HBD 2, PSA 80.32, QED 0.57
Compound (SMILES): CCC[C@H](NC(=O)OCC(F)(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: VCACKQYMSULRQF-SKDRFNHKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 29260 nM (pChEMBL 4.53000020980835)
Descriptors: MW 421.42, ALogP 4.07, HBA 5, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): CCC[C@H](NC(=O)OCC(F)(F)C(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: XTDGCLNNPNBIKC-SKDRFNHKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 30710 nM (pChEMBL 4.510000228881836)
Descriptors: MW 453.43, ALogP 4.41, HBA 5, HBD 2, PSA 80.32, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: PYFYZUSHLLMSAX-SKDRFNHKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 46010 nM (pChEMBL 4.340000152587891)
Descriptors: MW 521.43, ALogP 5.34, HBA 5, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C
InChIKey: PBLBSGAFSWVLCF-RNCFNFMXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 91230 nM (pChEMBL 4.039999961853027)
Descriptors: MW 353.42, ALogP 2.99, HBA 5, HBD 2, PSA 80.32, QED 0.87
Compound (SMILES): CC(C)OC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C
InChIKey: USRKFGIXLGKMKU-ABAIWWIYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 95040 nM (pChEMBL 4.019999980926514)
Descriptors: MW 381.47, ALogP 3.77, HBA 5, HBD 2, PSA 80.32, QED 0.8
Compound (SMILES): CCCCOC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C
InChIKey: MEFRFYXPBNKFGY-WBMJQRKESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 68050 nM (pChEMBL 4.170000076293945)
Descriptors: MW 395.5, ALogP 4.16, HBA 5, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C
InChIKey: VFNRHHNWFRULDR-WBMJQRKESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 49260 nM (pChEMBL 4.309999942779541)
Descriptors: MW 395.5, ALogP 4.02, HBA 5, HBD 2, PSA 80.32, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)OCCCl)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: AWJYWKALDBWJAN-YGRLFVJLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 401.89, ALogP 3.6, HBA 5, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C)cc1
InChIKey: KYHDRKVDXZQWIA-ZAAXVRCTSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@@H]2CC[C@H](C3)N2C)cc1
InChIKey: KYHDRKVDXZQWIA-CVAIRZPRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2CC)cc1
InChIKey: KHRNSXIHUJHLRG-NBHGPNQESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 450.59, ALogP 3.59, HBA 6, HBD 2, PSA 82.62, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C2COC2)cc1
InChIKey: WLQPHPRJRBGPBN-XWFZLUIHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 478.6, ALogP 2.97, HBA 7, HBD 2, PSA 91.85, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@@H]2CC[C@H](C3)N2C2COC2)cc1
InChIKey: WLQPHPRJRBGPBN-NBCNXNJRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 478.6, ALogP 2.97, HBA 7, HBD 2, PSA 91.85, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2S(C)(=O)=O)cc1
InChIKey: NDQIDSZBEUKRAW-ZAAXVRCTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.63, ALogP 2.53, HBA 7, HBD 2, PSA 116.76, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C(C)=O)cc1
InChIKey: JYSGBOOAYHHKRU-PAXLWEDBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.57, ALogP 3.12, HBA 6, HBD 2, PSA 99.69, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C2COC2)CC3)cc1
InChIKey: GKVOTXQBCIYYJV-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.56, ALogP 2.27, HBA 7, HBD 2, PSA 91.85, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C)cc1
InChIKey: AQODXCHGIFZIIO-ZAAXVRCTSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@H]2CC[C@@H]3N2C)cc1
InChIKey: AQODXCHGIFZIIO-CVAIRZPRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C2COC2)cc1
InChIKey: NHJAMHLWORQRFH-XWFZLUIHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 478.6, ALogP 2.97, HBA 7, HBD 2, PSA 91.85, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2S(C)(=O)=O)cc1
InChIKey: VQCWJZWGHDLXCC-ZAAXVRCTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 500.63, ALogP 2.53, HBA 7, HBD 2, PSA 116.76, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(C)=O)cc1
InChIKey: SCJNQUFRUCWOQD-PAXLWEDBSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 464.57, ALogP 3.12, HBA 6, HBD 2, PSA 99.69, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(=O)COC)cc1
InChIKey: GOWCQHQTMSIPRR-NBHGPNQESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 494.6, ALogP 2.74, HBA 7, HBD 2, PSA 108.92, QED 0.64
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(C)(C)C(=O)NC)cc1
InChIKey: OTOIKFVTBJUTPZ-RBDMOPTHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 521.67, ALogP 3.1, HBA 7, HBD 3, PSA 111.72, QED 0.54
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccccc1
InChIKey: AGAQXKAFDAOXKW-GLWIQRGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu-type opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 4.89 nM (pChEMBL 8.3100004196167)
Descriptors: MW 622.73, ALogP 2.22, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccco1
InChIKey: QYOGKEMLQNWNLK-AWIVKJGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-type opioid receptor in guinea pig ileum assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 8.12 nM (pChEMBL 8.09000015258789)
Descriptors: MW 612.69, ALogP 1.81, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccccc1
InChIKey: AGAQXKAFDAOXKW-FSYRHIKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu-type opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 622.73, ALogP 2.22, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccco1
InChIKey: QYOGKEMLQNWNLK-JNAYRKKUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu-type opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 612.69, ALogP 1.81, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(=O)O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
InChIKey: VMGFMOIZZDBILY-DMBLRCPMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at Myc-tagged delta-type opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 651.76, ALogP 3.58, HBA 6, HBD 6, PSA 177.85, QED 0.13
Compound (SMILES): C=C(C(=O)O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccco1
InChIKey: QBPGLGPDPFXICV-YQOCYVMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at Myc-tagged delta-type opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 641.73, ALogP 3.17, HBA 7, HBD 6, PSA 190.99, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccccc1
InChIKey: WPSMFHOVBQABMZ-RJILNQQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at Myc-tagged delta-type opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 650.78, ALogP 2.84, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccco1
InChIKey: RIAOSVMITNWHAH-HFASDWQVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at Myc-tagged delta-type opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 640.74, ALogP 2.43, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccccc1
InChIKey: WPSMFHOVBQABMZ-VWKWMHJASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at Myc-tagged delta-type opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 650.78, ALogP 2.84, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): COc1c(O)ccc2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCCO4
InChIKey: XTOFAUDOQPKYRI-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 339.39, ALogP 2.83, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): COc1c(O)ccc2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCC4
InChIKey: HYIGJQLIWSXNQW-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 323.39, ALogP 2.99, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21
InChIKey: BMCZTYDZHNTKPR-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor after 1 hr
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3O)C[C@@H]21
InChIKey: XFXUXIQZJARYEF-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: KDFKJOFJHSVROC-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: KDFKJOFJHSVROC-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3cc4c(cc3CN1CC2)OCO4
InChIKey: CIEGYDLRUMZWQS-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C\c2cccc(Br)c2)C(=O)O)cc1
InChIKey: OLTXLQWVVYYZQO-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 74300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 381.25, ALogP 3.48, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): CSc1ccc(/C=C(/C(=O)O)c2ccccc2)cc1
InChIKey: OJVMOKGIWJPLTE-RVDMUPIBSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 270.35, ALogP 4.03, HBA 2, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccccc2)cc1
InChIKey: PBRGWBSOMPRTNP-LFIBNONCSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 345.38, ALogP 2.14, HBA 4, HBD 2, PSA 100.54, QED 0.64
Compound (SMILES): CSc1ccc(/C=C(/C(=O)O)c2ccc(Cl)cc2)cc1
InChIKey: KPLSEFPHWMHXKU-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 304.8, ALogP 4.69, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccc(Cl)cc2)cc1
InChIKey: NABYNTJSTAGTSK-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 336.8, ALogP 3.37, HBA 3, HBD 1, PSA 71.44, QED 0.69
Compound (SMILES): CSc1ccc(/C=C(/C(=O)O)c2cccc(Cl)c2)cc1
InChIKey: IZSDLMWPPRSJDN-OQLLNIDSSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 304.8, ALogP 4.69, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2cccc(Cl)c2)cc1
InChIKey: XZRPHTPUMIPYBH-OQLLNIDSSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 336.8, ALogP 3.37, HBA 3, HBD 1, PSA 71.44, QED 0.69
Compound (SMILES): Nc1nccc(-n2ccc3ccc(Cl)cc32)n1
InChIKey: WMDZRXZMGILJMX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 244.69, ALogP 2.66, HBA 4, HBD 1, PSA 56.73, QED 0.72
Compound (SMILES): Nc1nccc(-n2ccc3ccc(Br)cc32)n1
InChIKey: SXWPDFYGSHSGBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 289.14, ALogP 2.77, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): N#Cc1ccc2ccn(-c3ccnc(N)n3)c2c1
InChIKey: BDYPUORSRWNQAZ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 in human HCT116 cells assessed as MCM2 phosphorylation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 235.25, ALogP 1.87, HBA 5, HBD 1, PSA 80.52, QED 0.7
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1ccccn1.Cl
InChIKey: DWCHRRUESWWALO-XRZFDKQNSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 389.48, ALogP 4.35, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl
InChIKey: HFUQREXAYXUWTP-VQZRABBESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 403.51, ALogP 4.66, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(CF)n1
InChIKey: ICULXPWJMNHYSC-MLGOLLRUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.5, ALogP 4.82, HBA 6, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(C(F)F)n1
InChIKey: LKDNBDVNZXUBSU-BXUZGUMPSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 439.49, ALogP 5.29, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): CCc1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl
InChIKey: JBZJDJKNQPJANR-UFIUYGHPSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.54, ALogP 4.92, HBA 6, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): COc1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1
InChIKey: MRIYQDALPQSCHI-IUODEOHRSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 419.51, ALogP 4.36, HBA 7, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): CNc1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl
InChIKey: ZKVGWDHRPUXFOG-XRZFDKQNSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.53, ALogP 4.4, HBA 7, HBD 2, PSA 84.73, QED 0.5
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(N(C)C)n1
InChIKey: WWWXSZYKLGLJCL-CZUORRHYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.55, ALogP 4.42, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): CCCc1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1
InChIKey: DMJNZMXZSQWBRT-RDTXWAMCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.57, ALogP 5.31, HBA 6, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): CC(C)c1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl
InChIKey: AVDWDZWWKUBPKK-SATBOSKTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 431.57, ALogP 5.48, HBA 6, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(C2CC2)n1.Cl
InChIKey: CXGMXDGSMOXWGU-UFIUYGHPSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.55, ALogP 5.23, HBA 6, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(C2CCC2)n1.Cl
InChIKey: UOWFQOOHHORUGO-KEZWHQCISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 443.58, ALogP 5.62, HBA 6, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(C2CCCC2)n1
InChIKey: QQBUKBJTUTUJSQ-DNVCBOLYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 457.6, ALogP 6.01, HBA 6, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): CC[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(N(C)C)n1.Cl
InChIKey: XLVHQAVWIWWIHD-SATBOSKTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.58, ALogP 4.81, HBA 7, HBD 1, PSA 75.94, QED 0.46
Compound (SMILES): CCc1cccc(-c2c(-c3ccc4n[nH]cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl
InChIKey: KYVCPWRQMLHDBR-VQZRABBESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 403.51, ALogP 4.91, HBA 5, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): CC(C)c1cccc(-c2c(-c3ccc4n[nH]cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl
InChIKey: XHZNXPLHHYKADY-OALZAMAHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 417.54, ALogP 5.47, HBA 5, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3n[nH]cc3c2)c1-c1cccc(N(C)C)n1.Cl
InChIKey: FHGBNVFCYPLLJP-XRZFDKQNSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 418.53, ALogP 4.41, HBA 6, HBD 2, PSA 86.8, QED 0.5
Compound (SMILES): CC(C)c1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)C2CC2)n1.Cl
InChIKey: IIXGMRPSJPKJQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.54, ALogP 5.23, HBA 6, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)cs4)cn3)cc1)CC2
InChIKey: HOCINXKSOFDSJA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activity at BCRP (unknown origin) expressed in MDCK cells using rhodamine 123 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 553.66, ALogP 7.38, HBA 7, HBD 0, PSA 56.71, QED 0.2
Compound (SMILES): COc1ccc(-c2nc(CN3CCc4cc(OC)c(OC)cc4C3)cs2)cc1
InChIKey: CILWRSDWEVZXPT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activity at BCRP (unknown origin) expressed in MDCK cells using rhodamine 123 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 396.51, ALogP 4.39, HBA 6, HBD 0, PSA 43.82, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(C(N)=O)cn3)cc1)CC2
InChIKey: UKVIVARPCXMWDH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 419.48, ALogP 3.55, HBA 6, HBD 1, PSA 86.91, QED 0.63