lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)c(F)c2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: UNAWJPJOWNPDTG-ZROIWOOFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.92, ALogP 3.57, HBA 5, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)c(Cl)c2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: JHOKDMLFGOIBRC-ZROIWOOFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.37, ALogP 4.09, HBA 5, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: VDOCSRQMNSSIHX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human TS
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 331.36, ALogP 2.87, HBA 7, HBD 3, PSA 130.96, QED 0.49
Compound (SMILES): CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(OC)cc1
InChIKey: OXLAVPAXRVTWSD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human TS
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.39, ALogP 2.97, HBA 6, HBD 3, PSA 97.05, QED 0.68
Compound (SMILES): CCc1[nH]c2nc(N)nc(O)c2c1Sc1cccc(Cl)c1
InChIKey: UARAEWGTLQQRQC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human TS
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 320.8, ALogP 3.61, HBA 5, HBD 3, PSA 87.82, QED 0.69
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1C(=O)NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1
InChIKey: UUJCILFUAUVCOT-BDYUSTAISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.66, ALogP 4.46, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): Cc1nc(C(=O)Nc2cccnc2)cs1
InChIKey: VAVMFBQBAHTACR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.27, ALogP 2.1, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): Cc1nc(C(=O)Nc2cccc(F)c2)cs1
InChIKey: ICXBQOFQUVGVER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 2.84, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1nc(C#Cc2cccnc2)co1
InChIKey: KQIRWQXAQKJGBF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.2, ALogP 1.78, HBA 3, HBD 0, PSA 38.92, QED 0.59
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cc(Cl)ccc1Cl
InChIKey: BKRNODWBCDEYAN-WCQYABFASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.31, ALogP 4.53, HBA 3, HBD 1, PSA 52.89, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc(Br)c(Br)c2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: NACVLMCELLJDQF-ZROIWOOFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.28, ALogP 4.31, HBA 5, HBD 1, PSA 66.48, QED 0.47
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1Oc1ccccc1
InChIKey: KFXRFKRUMZXDFI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 440.59, ALogP 5.58, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): COc1ccc(C(c2cc3ccc(OC)cc3o2)n2cncn2)cc1
InChIKey: VUWROJIVKURNQN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.36, ALogP 3.68, HBA 6, HBD 0, PSA 62.31, QED 0.56
Compound (SMILES): CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Br)cc1
InChIKey: KGZOLDJCYCARQA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human TS
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.26, ALogP 3.72, HBA 5, HBD 3, PSA 87.82, QED 0.66
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccc(F)cc3)nc2)cs1
InChIKey: SBMKNTAWWGNUEN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cc(Cl)c(Cl)cc1Cl
InChIKey: LGZLUTBIOYIXRU-WDEREUQCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 391.75, ALogP 5.19, HBA 3, HBD 1, PSA 52.89, QED 0.43
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ncc[nH]1
InChIKey: LORFRANTNDOBNU-WDEREUQCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 278.38, ALogP 1.95, HBA 4, HBD 2, PSA 81.57, QED 0.64
Compound (SMILES): CSc1ccc(-c2ccccc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1
InChIKey: AINATGOAAJKINN-VQTJNVASSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 400.49, ALogP 5.23, HBA 3, HBD 1, PSA 52.89, QED 0.55
Compound (SMILES): NCCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: VRTFFYRVOATSBT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 481.07, ALogP 3.89, HBA 3, HBD 2, PSA 55.48, QED 0.65
Compound (SMILES): NCCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: KIXGKGGCXPSNDX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 606.97, ALogP 4.5, HBA 3, HBD 2, PSA 55.48, QED 0.5
Compound (SMILES): O=S(=O)(NN1C(=S)S/C(=C\c2ccc(Cl)c(Cl)c2)C1O)c1ccc(F)cc1
InChIKey: AJBGFRSCDDJDNR-ZSOIEALJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 465.38, ALogP 4.02, HBA 5, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1
InChIKey: SVODAUGMWZCOGI-TWGQIWQCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.35, ALogP 2.07, HBA 4, HBD 1, PSA 46.33, QED 0.36
Compound (SMILES): NN1C(=O)/C(=C/c2ccccc2)SC1=S
InChIKey: RADJDINPADSTBJ-VURMDHGXSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.32, ALogP 1.76, HBA 4, HBD 1, PSA 46.33, QED 0.35
Compound (SMILES): NN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIKey: QTNCEBZYJGVYDL-YVMONPNESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.77, ALogP 2.41, HBA 4, HBD 1, PSA 46.33, QED 0.37
Compound (SMILES): N#Cc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1
InChIKey: NLPPSTKAYIYYEI-UITAMQMPSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 261.33, ALogP 1.63, HBA 5, HBD 1, PSA 70.12, QED 0.36
Compound (SMILES): CSc1ccc(-c2ccccc2[C@H]2CCC(F)(F)C[C@@H]2C(=O)NCC#N)cc1
InChIKey: AINATGOAAJKINN-UXHICEINSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.49, ALogP 5.23, HBA 3, HBD 1, PSA 52.89, QED 0.55
Compound (SMILES): N#CCNC(=O)C1CC(F)(F)CCC1c1ccccc1-c1ccc(F)cc1
InChIKey: ZVLQAJSIMPOGGG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 372.39, ALogP 4.65, HBA 2, HBD 1, PSA 52.89, QED 0.79
Compound (SMILES): O=S(=O)(NN1C(=S)S/C(=C\c2ccc(Cl)c(Cl)c2)C1O)c1ccccc1F
InChIKey: DSRXVQVWFFZPMF-JYRVWZFOSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.38, ALogP 4.02, HBA 5, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CCOc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1
InChIKey: FOKZOGSWMCKMLR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 482.55, ALogP 3.35, HBA 8, HBD 0, PSA 76.38, QED 0.53
Compound (SMILES): NN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
InChIKey: JCUKYKFMRIBKTJ-YVMONPNESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 254.31, ALogP 1.9, HBA 4, HBD 1, PSA 46.33, QED 0.36
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: MQSWXXOPQZUNCM-UVTDQMKNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.47, ALogP 2.92, HBA 5, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C1/C(=C/c2ccccc2F)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: KLJROENVNSBZTR-UVTDQMKNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 394.47, ALogP 2.92, HBA 5, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)N5CCN(Cc6ccccc6)CC5)cc4)nocc2-3)cc1
InChIKey: DBAPNOUCSRGNFU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against recombinant human PTP1B
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 561.64, ALogP 5.41, HBA 7, HBD 0, PSA 85.11, QED 0.22
Compound (SMILES): O=C(c1ccc2c(-c3ccc(OC(C(=O)O)C(=O)O)cc3)nocc1-2)C1CCCC1
InChIKey: XNCWTBJFUIBISU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against recombinant human PTP1B
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 409.39, ALogP 3.74, HBA 6, HBD 2, PSA 126.93, QED 0.45
Compound (SMILES): CSc1ccc(-c2ccccc2C2CCC(Cl)(Cl)CC2C(=O)NCC#N)cc1
InChIKey: GLZDKRQTDOWMEO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 433.4, ALogP 5.77, HBA 3, HBD 1, PSA 52.89, QED 0.37
Compound (SMILES): Cc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1
InChIKey: NZIPBDPDZPUDLD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 452.53, ALogP 3.26, HBA 7, HBD 0, PSA 67.15, QED 0.63
Compound (SMILES): CC(C)(C)c1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1
InChIKey: YVXCFLFONVBIJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 494.61, ALogP 4.25, HBA 7, HBD 0, PSA 67.15, QED 0.56
Compound (SMILES): CCc1[nH]c2nc(N)nc(O)c2c1Sc1cccc(Br)c1
InChIKey: LBPJPXOZNORXCN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human TS
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.26, ALogP 3.72, HBA 5, HBD 3, PSA 87.82, QED 0.66
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1C
InChIKey: SQNLFCVBNSTXSV-WJDWOHSUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.54, ALogP 3.4, HBA 5, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)C1(c2ccccc2)CCCCC1
InChIKey: ODXRATCFBHEUPP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.64, ALogP 5.37, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1Cc1ccccc1
InChIKey: SXKLQIXSAPAAII-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.88, ALogP 4.74, HBA 3, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S
InChIKey: YMEJCAHPHWEJTH-TWGQIWQCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 280.33, ALogP 2.43, HBA 5, HBD 0, PSA 63.45, QED 0.36
Compound (SMILES): O=C1/C(=C/c2ccc3ccccc3c2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: SPLQRLRCFPYCMJ-AQTBWJFISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.54, ALogP 3.93, HBA 5, HBD 1, PSA 66.48, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O)=C\c1ccccc1
InChIKey: DMYRIVYLLBJZLW-PZAFVPBJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.55, ALogP 3.73, HBA 5, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ncccc1-c1ccccc1
InChIKey: GVVQWXUGQDMYBR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.58, ALogP 4.85, HBA 3, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1cnc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cn1
InChIKey: LDRRHFUVWGXXJG-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 499.49, ALogP 1.87, HBA 9, HBD 4, PSA 176.16, QED 0.24
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
InChIKey: YBBLVLTVTVSKRW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 293.37, ALogP 2.93, HBA 5, HBD 0, PSA 78.29, QED 0.87
Compound (SMILES): O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1
InChIKey: JJFJQFJFFVLMCX-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibitory activity against cytosolic malic enzyme
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.41, ALogP 1.85, HBA 5, HBD 1, PSA 64.09, QED 0.86
Compound (SMILES): N#CCNC(=O)C1=CCCCC1
InChIKey: ZVHMBSSCZBPAIY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human Cathepsin K
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 164.21, ALogP 1.13, HBA 2, HBD 1, PSA 52.89, QED 0.62
Compound (SMILES): C#Cc1nc(C#Cc2cccc(F)c2)cs1
InChIKey: SECGPKGEFXVRQQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 227.26, ALogP 2.66, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cc1nc(C#Cc2cncc(Br)c2)cs1
InChIKey: SLLMZMSYBFFSLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 279.16, ALogP 3.01, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): Cc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIKey: GQHPWBNHMNXPMJ-GOEBONIOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 302.44, ALogP 3.53, HBA 3, HBD 1, PSA 52.89, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: QYUFYEPOTZGRHQ-UXSWERMXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.57, ALogP 1.79, HBA 8, HBD 5, PSA 179.48, QED 0.22
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: OTQWXCRKBQWPCV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 441.02, ALogP 4.98, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): Cc1nc(C#Cc2ccc3nccnc3c2)cs1
InChIKey: CCKLEWMJRSQMRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.31, ALogP 2.79, HBA 4, HBD 0, PSA 38.67, QED 0.58
Compound (SMILES): Cc1nc(C#Cc2ccc3[nH]ccc3c2)cs1
InChIKey: GDWBSCCAOFXRIJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.32, ALogP 3.33, HBA 2, HBD 1, PSA 28.68, QED 0.6
Compound (SMILES): Cc1nc(C#Cc2cncc(-c3ccc(F)cc3)c2)cs1
InChIKey: XOIQCSSEVOFYSB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(O)cc1
InChIKey: PDFPDVMIGJMOAQ-SWLSCSKDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 304.42, ALogP 2.93, HBA 4, HBD 2, PSA 73.12, QED 0.65
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(N)cc1
InChIKey: SBZZSJRYKCJHMA-SWLSCSKDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 303.43, ALogP 2.81, HBA 4, HBD 2, PSA 78.91, QED 0.5
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cccc(F)c1
InChIKey: MUUOLAUSYVJCBN-SWLSCSKDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 306.41, ALogP 3.36, HBA 3, HBD 1, PSA 52.89, QED 0.67
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cccc(Cl)c1
InChIKey: TYFZAFFOCPEUIC-SWLSCSKDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.86, ALogP 3.88, HBA 3, HBD 1, PSA 52.89, QED 0.66
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCN1C(=O)c1ccccc1
InChIKey: ROOGZRDOGSOPFZ-VWLOTQADSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.61, ALogP 3.78, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): Cc1nc(C#Cc2cccnc2)c(C)s1
InChIKey: JDFSJBMBMZRXML-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 214.29, ALogP 2.55, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1ccc(-c2nocc3c(C(=O)c4ccc(Cl)cc4Cl)ccc2-3)cc1
InChIKey: NHWPSAQOZSKXQI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against recombinant human PTP1B
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 398.25, ALogP 5.99, HBA 4, HBD 0, PSA 52.33, QED 0.4
Compound (SMILES): COc1cc(COc2ccc(CCN)cc2)cc(OC)c1
InChIKey: KKZXFKBMGKLSPP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 287.36, ALogP 2.78, HBA 4, HBD 1, PSA 53.71, QED 0.85
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)N(c1ccccc1C)c1ccccc1C
InChIKey: QKVWAFLDZYFSCA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 525.65, ALogP 5.94, HBA 4, HBD 0, PSA 62.32, QED 0.42
Compound (SMILES): Cn1nc(C(=O)OC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21
InChIKey: HSJJCSVABNNXON-JSGCOSHPSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 299.37, ALogP 2.21, HBA 5, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccccc1)C(=O)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: QXOXMRZIJUKWDF-YKSBVNFPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.6, ALogP 2.65, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): Nc1nc(C#Cc2cccnc2)cs1
InChIKey: BQUGCIBMYSKXRH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 201.25, ALogP 1.52, HBA 4, HBD 1, PSA 51.8, QED 0.66
Compound (SMILES): CC(=O)Nc1nc(C#Cc2cccnc2)cs1
InChIKey: LNYMBABMFUHLAP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 243.29, ALogP 1.9, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): NCCc1ccc(OCc2ccc(F)cc2)cc1
InChIKey: YMXMVTIEFGIJHO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 245.3, ALogP 2.91, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): OCCc1ccc(Oc2ccc(O)cc2)c(I)c1
InChIKey: NWGNKFQRSSQLAM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.16, ALogP 3.32, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): Cc1cc(CCN)ccc1Oc1ccc(O)cc1
InChIKey: URYPTTOZTOPPDW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 243.31, ALogP 2.99, HBA 3, HBD 2, PSA 55.48, QED 0.87
Compound (SMILES): O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1cc(Cl)cn2ccnc12
InChIKey: JVMOCSXJYUVGSO-FZMZJTMJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Antagonism at 5HT4 receptor in rat tunica muscularis mucosa
Measurement: Kd = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 319.79, ALogP 2.63, HBA 5, HBD 0, PSA 46.84, QED 0.82
Compound (SMILES): C(#Cc1csc(NCc2ccccc2)n1)c1cccnc1
InChIKey: JTXZUVZRBARKCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.38, ALogP 3.55, HBA 4, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(C3CC(=O)N(c4ccccc4)C3=O)CC2)cc1
InChIKey: KNZDJKLFFSHILE-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibitory activity against cytosolic malic enzyme
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.43, ALogP 2.15, HBA 5, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCC(=O)c1ccc2c(-c3ccc(OCC(=O)O)cc3)nocc1-2
InChIKey: WQFVOXVVIRFYSH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against recombinant human PTP1B
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 493.64, ALogP 8.18, HBA 5, HBD 1, PSA 89.63, QED 0.14
Compound (SMILES): NCCc1ccc(OCc2ccccc2)c(I)c1
InChIKey: BJUOCGIIRAUHDW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 353.2, ALogP 3.37, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): O=C(CC1Cc2ccccc2C1)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: OTVGPVHXWZRYPH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.58, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): COc1cccc(C#Cc2csc(C)n2)c1
InChIKey: OFMNNPTVFPHRMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 229.3, ALogP 2.86, HBA 3, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccccc1
InChIKey: SIKRQHPHJUJQQN-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibitory activity against cytosolic malic enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.4, ALogP 2.28, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1
InChIKey: JVHKOVWMRXNVHN-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibitory activity against cytosolic malic enzyme
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.46, ALogP 2.14, HBA 5, HBD 0, PSA 53.09, QED 0.75
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: SMUINEIHWPRHIO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.58, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)C(O)(c1ccccc1)C1CCCCC1
InChIKey: RLXLAVLKBFSJQT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.66, ALogP 4.94, HBA 3, HBD 2, PSA 52.57, QED 0.58
Compound (SMILES): COc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIKey: HTFLYIGOTUGRSI-XJKSGUPXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 318.44, ALogP 3.23, HBA 4, HBD 1, PSA 62.12, QED 0.65
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: ZNGOHJQLGLYQDC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.43, ALogP 5.25, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COc1ccccc1C#Cc1csc(C)n1
InChIKey: WOLUACOHPFWBIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 229.3, ALogP 2.86, HBA 3, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(C3CC(=O)N(c4cccc(Cl)c4Cl)C3=O)CC2)cc1
InChIKey: QTIBVAHZQWKXJX-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibitory activity against cytosolic malic enzyme
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.32, ALogP 3.46, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)CCCCCC(=O)Nc1ccc(Nc2cnc3ccccc3n2)cc1
InChIKey: BEXIKKWZIIPBHB-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 477.52, ALogP 3.42, HBA 7, HBD 4, PSA 150.38, QED 0.22
Compound (SMILES): COC(C(=O)NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1
InChIKey: PYWJQTGXTHHDHN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.54, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)[C@@H](C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)O1
InChIKey: XREPEKUUXHOJKM-ZEQRLZLVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.58, ALogP 3.19, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): NCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: NSJVDMNNZOQWPO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 272.3, ALogP 2.67, HBA 4, HBD 1, PSA 78.39, QED 0.65
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: HAWUGUQRAQYSPI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 415.58, ALogP 4.59, HBA 2, HBD 2, PSA 48.13, QED 0.55
Compound (SMILES): NCCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: WDYBTWXDYUCILG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 295.3, ALogP 3.79, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): NCCc1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: FTEBFGVQXRIGEG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.26, ALogP 3.46, HBA 2, HBD 1, PSA 35.25, QED 0.52
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(Cl)cc1
InChIKey: NKKZUQQTYNSINY-SWLSCSKDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.86, ALogP 3.88, HBA 3, HBD 1, PSA 52.89, QED 0.66
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ncccc1C(O)c1ccccc1
InChIKey: SBEZGUMRMQPPQV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.6, ALogP 4.26, HBA 4, HBD 2, PSA 65.46, QED 0.52
Compound (SMILES): CC(NC(=O)c1ccccc1)C(=O)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: NKBZUVDPGUGMCY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.57, ALogP 3.29, HBA 3, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1cccs1
InChIKey: UDXKQFUGOHHYGE-HMTLIYDFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 559.65, ALogP 4.28, HBA 8, HBD 4, PSA 150.38, QED 0.13
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)CCCCCNC(=O)c1ccc(Nc2cnccn2)cc1
InChIKey: NIZQLLXRTNLFRY-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 427.46, ALogP 1.67, HBA 7, HBD 4, PSA 150.38, QED 0.28
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnccn2)cc1)c1cccs1
InChIKey: SIAQZPYROUYFJA-XJDOXCRVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 509.59, ALogP 3.12, HBA 8, HBD 4, PSA 150.38, QED 0.19
Compound (SMILES): NCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: IFFRDFVDIMGZEB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against recombinant human PTP1B
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 402.41, ALogP 3.6, HBA 6, HBD 2, PSA 115.65, QED 0.45
Compound (SMILES): COc1ccc2cc(C(c3ccc(C(F)(F)F)cc3)n3cncn3)oc2c1
InChIKey: HZNXQCYACVRDHF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 373.33, ALogP 4.69, HBA 5, HBD 0, PSA 53.08, QED 0.52
Compound (SMILES): CCC(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: LFXGHNVCJJFHJJ-ZYZRXSCRSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 505.58, ALogP 3.46, HBA 7, HBD 4, PSA 150.38, QED 0.19
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1csc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)c1
InChIKey: ALNJVUIIGVWCNW-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 503.54, ALogP 3.14, HBA 8, HBD 4, PSA 150.38, QED 0.24
Compound (SMILES): Cc1nc(C#Cc2cccs2)cs1
InChIKey: SSSIEHWNKPXIHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 205.31, ALogP 2.91, HBA 3, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): Cc1ccc(N2C(=O)CC(N3CCN(c4ccc(O)cc4)CC3)C2=O)cc1Cl
InChIKey: JCPPRMITJLDREB-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibitory activity against cytosolic malic enzyme
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 399.88, ALogP 2.81, HBA 5, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): O=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccccc1
InChIKey: DVDPXUAXIQAMEC-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibitory activity against cytosolic malic enzyme
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 403.4, ALogP 3.16, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CCc1ccc(C(c2cc3ccc(OC)cc3o2)n2cncn2)cc1
InChIKey: BMDUQQUEADJMFC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [3H]androstenedione as substrate preincubated for 32 mins in presence of NADPH followed by substrate addition and measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 118.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 333.39, ALogP 4.23, HBA 5, HBD 0, PSA 53.08, QED 0.55
Compound (SMILES): Oc1ccc2cc(C(c3ccc(Cl)cc3)n3cncn3)oc2c1
InChIKey: GYGANQZOGPUYJF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 325.75, ALogP 4.02, HBA 5, HBD 1, PSA 64.08, QED 0.62
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@@H]1SCc1ccccc1
InChIKey: IBCJXAMENBGMMP-CABCVRRESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human Cathepsin K
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 288.42, ALogP 3.12, HBA 3, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1ccccc1
InChIKey: IHGYJUPOMPADCY-SKCDSABHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 553.62, ALogP 4.22, HBA 7, HBD 4, PSA 150.38, QED 0.13
Compound (SMILES): O=C(/C=C/c1c[nH]c2ccccc12)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: XUFDJEVCGIWXTL-ZHACJKMWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.56, ALogP 4.67, HBA 2, HBD 2, PSA 48.13, QED 0.46
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccccc1
InChIKey: BFAFBMJYAAHSML-DZGCQCFKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 288.42, ALogP 3.22, HBA 3, HBD 1, PSA 52.89, QED 0.67
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(F)cc1
InChIKey: NHRZVOLUOQKOEF-SWLSCSKDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 306.41, ALogP 3.36, HBA 3, HBD 1, PSA 52.89, QED 0.67
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1SCc1ccccc1
InChIKey: IBCJXAMENBGMMP-HUUCEWRRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human Cathepsin K
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 288.42, ALogP 3.12, HBA 3, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): Cc1nc(C#Cc2cnccn2)cs1
InChIKey: TZWSJNFDGNIKAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 201.25, ALogP 1.64, HBA 4, HBD 0, PSA 38.67, QED 0.61
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(Br)cc1
InChIKey: CUEOYJCOXOBRNN-SWLSCSKDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 367.31, ALogP 3.99, HBA 3, HBD 1, PSA 52.89, QED 0.63
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)C(=O)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: LCJKUGLDKKGUJN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 3.01, HBA 5, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: SGSDMRAOGDTNHU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.56, ALogP 4.75, HBA 4, HBD 1, PSA 58.37, QED 0.57
Compound (SMILES): Cc1ccc2nc(Nc3ccc(C(=O)NCCCCC(C(=O)N[C@H](C=O)CC(=O)O)c4cccs4)cc3)cnc2c1
InChIKey: HZFBMTMKNCFLKL-NQCNTLBGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 573.68, ALogP 4.59, HBA 8, HBD 4, PSA 150.38, QED 0.13
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(I)cc1
InChIKey: WCIYWJRSGCNQJW-SWLSCSKDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.31, ALogP 3.83, HBA 3, HBD 1, PSA 52.89, QED 0.45
Compound (SMILES): Cc1nc(C#Cc2cccc(Cl)c2)cs1
InChIKey: ORFSHDWOPQJKQL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 233.72, ALogP 3.5, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): O=C(CSc1ccccc1)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: VBYVCECUBYUNQR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.58, ALogP 4.27, HBA 3, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): Cc1nc(C#Cc2cccc(C(F)(F)F)c2)cs1
InChIKey: FFBFCGDHUGTWJZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 267.27, ALogP 3.87, HBA 2, HBD 0, PSA 12.89, QED 0.66
Compound (SMILES): Cc1nc(C#Cc2cccc(F)c2)co1
InChIKey: ROMYZYIIOINCPT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 201.2, ALogP 2.52, HBA 2, HBD 0, PSA 26.03, QED 0.61
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@H]1CCCN1Cc1ccccc1
InChIKey: SXKJNRIJMAGHAV-AREMUKBSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 431.62, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): N#Cc1ccc(C(c2cc3ccc(O)cc3o2)n2cncn2)cc1
InChIKey: IWSMNDKZZWPLBT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.32, ALogP 3.24, HBA 6, HBD 1, PSA 87.87, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(C(c2cc3ccc(O)cc3o2)n2cncn2)cc1
InChIKey: RKRLLUOJHDUMCK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 336.31, ALogP 3.28, HBA 7, HBD 1, PSA 107.22, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: NEIVVNHQVHXDKP-RCGJGYDGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 584.63, ALogP 1.03, HBA 8, HBD 6, PSA 200.23, QED 0.17