lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)C1CCCCCN1C(=O)[C@@H](N)CC
InChIKey: QSGMFZLTQGICCE-UEWDXFNNSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 283.42, ALogP 1.41, HBA 3, HBD 2, PSA 75.43, QED 0.72
Compound (SMILES): CC[C@H](N)C(=O)N1CCC[C@H](C(N)=O)C1
InChIKey: XPGZBTJROJXLGK-YUMQZZPRSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 213.28, ALogP -0.55, HBA 3, HBD 2, PSA 89.42, QED 0.66
Compound (SMILES): CC[C@H](N)C(=O)N1CSC[C@@H]1C(N)=O
InChIKey: YPDCOAIZHCVLPM-NTSWFWBYSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 217.29, ALogP -0.89, HBA 4, HBD 2, PSA 89.42, QED 0.64
Compound (SMILES): CCCCNC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)CC
InChIKey: SCAGTEZBOJTWOC-DCAQKATOSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 273.35, ALogP 0.58, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): CCC(CC)[C@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
InChIKey: SNFYYXUGUBUECJ-HXUWFJFHSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.52, ALogP 5.66, HBA 6, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): CCCCNC(=O)[C@@H]1CC(Cc2ccccc2)CN1C(=O)[C@@H](N)CC
InChIKey: CADQCYDPKBWFDJ-FQECFTEESA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.49, ALogP 2.1, HBA 3, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): CC[C@H](N)C(=O)N1c2ccccc2C[C@H]1C(=O)NC
InChIKey: GFKQBHTWCWBFSB-JQWIXIFHSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 261.32, ALogP 0.43, HBA 3, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): COc1ccc(CCNc2c(C(=O)OC(C)C)cnc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: JLAFLFSIZKEYGK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.01, ALogP 5.64, HBA 7, HBD 1, PSA 78.27, QED 0.23
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1Cl
InChIKey: PPMWRRMPIHGEFC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 497.43, ALogP 6.28, HBA 6, HBD 1, PSA 69.04, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: AYRGSVUCFPPARR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 279.3, ALogP 2.96, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1cccc(Cl)c1
InChIKey: MCFKQWMZMTUIAE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 497.43, ALogP 6.28, HBA 6, HBD 1, PSA 69.04, QED 0.22
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(Cl)cc1
InChIKey: XHZPZEQUPBCDRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 497.43, ALogP 6.28, HBA 6, HBD 1, PSA 69.04, QED 0.22
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIKey: QPNRQPDROCNGIE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.84, ALogP 3.77, HBA 6, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): CCCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIKey: AVLJGOPRUJRUPH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.92, ALogP 4.94, HBA 6, HBD 1, PSA 69.04, QED 0.31
Compound (SMILES): CCCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCC
InChIKey: FLWKAIOMXDXDCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 414.94, ALogP 5.19, HBA 6, HBD 1, PSA 69.04, QED 0.28
Compound (SMILES): CCCNc1c(C(=O)OC)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: VJKTUFLYYTYXAH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 372.86, ALogP 4.02, HBA 6, HBD 1, PSA 69.04, QED 0.5
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCCC1
InChIKey: MPVRWJXREOGINS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 4241 nM (pChEMBL 5.369999885559082)
Descriptors: MW 384.87, ALogP 3.8, HBA 6, HBD 0, PSA 60.25, QED 0.49
Compound (SMILES): CCCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCCC1
InChIKey: DJYYXGWVMNJOFS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 1893 nM (pChEMBL 5.71999979019165)
Descriptors: MW 426.95, ALogP 4.97, HBA 6, HBD 0, PSA 60.25, QED 0.29
Compound (SMILES): CCCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCOCC1
InChIKey: MBCYTCXZHMTKRJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 442.95, ALogP 4.2, HBA 7, HBD 0, PSA 69.48, QED 0.3
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCOCC1
InChIKey: RKCBAMHPICAVMZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 400.87, ALogP 3.03, HBA 7, HBD 0, PSA 69.48, QED 0.48
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCc1ccccc1
InChIKey: JPKVNXGYCSFLGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.9, ALogP 4.81, HBA 6, HBD 1, PSA 69.04, QED 0.34
Compound (SMILES): CCCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCc1ccccc1
InChIKey: HCKGKOPVDDDNKI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 462.98, ALogP 5.98, HBA 6, HBD 1, PSA 69.04, QED 0.18
Compound (SMILES): CCC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIKey: UDDYZKUDMQCGFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 412.92, ALogP 4.94, HBA 6, HBD 1, PSA 69.04, QED 0.42
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: ZMUFGWSRGANJQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 434.93, ALogP 4.85, HBA 6, HBD 1, PSA 69.04, QED 0.32
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(C)cc1
InChIKey: FFQHLGNJCHWFAD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 448.95, ALogP 5.16, HBA 6, HBD 1, PSA 69.04, QED 0.3
Compound (SMILES): CCCNc1c(C(=O)OC(C)CC)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: JXEQVCFVYFMHLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 414.94, ALogP 5.19, HBA 6, HBD 1, PSA 69.04, QED 0.39
Compound (SMILES): CCC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: UTISTWYMOBJQNI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 477.01, ALogP 6.02, HBA 6, HBD 1, PSA 69.04, QED 0.22
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(OC)cc1
InChIKey: IAZBIUQSFXFAEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.95, ALogP 4.86, HBA 7, HBD 1, PSA 78.27, QED 0.28
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(C)cc1
InChIKey: RIRXINSSSSGINV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 462.98, ALogP 5.55, HBA 6, HBD 1, PSA 69.04, QED 0.26
Compound (SMILES): CCCNc1c(C(=O)OCC2CC2)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: XZENHENQIZXPLF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.92, ALogP 4.8, HBA 6, HBD 1, PSA 69.04, QED 0.4
Compound (SMILES): O=C(OCC1CC1)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: RSFJTXQCOHGQNZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 474.99, ALogP 5.63, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): O=c1[nH]nc2c(NCc3ccccc3)nc3ccccc3n12
InChIKey: HSPUEMJFMVBQRV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 291.31, ALogP 2.18, HBA 5, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): O=c1[nH]nc2c(NCCc3ccccc3)nc3ccccc3n12
InChIKey: ZDUWWPHIXVQRBD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 305.34, ALogP 2.23, HBA 5, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(OC)cc1
InChIKey: NCFMXHDEOVEFEX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 478.98, ALogP 5.25, HBA 7, HBD 1, PSA 78.27, QED 0.25
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1F
InChIKey: PRMUEXGELGWCFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.94, ALogP 5.38, HBA 6, HBD 1, PSA 69.04, QED 0.26
Compound (SMILES): Cc1ccc(CCNc2c(C(=O)OCC3CC3)cnc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: IWQXSZVGOYWAGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 489.02, ALogP 5.94, HBA 6, HBD 1, PSA 69.04, QED 0.22
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12)c1ccccc1
InChIKey: FLHKMZZRGWEXIB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 415.84, ALogP 3.94, HBA 6, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1cccc(F)c1
InChIKey: ANTKSEOWKXCTTM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.94, ALogP 5.38, HBA 6, HBD 1, PSA 69.04, QED 0.26
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(F)cc1
InChIKey: SMFUZLCKIPKAPL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.94, ALogP 5.38, HBA 6, HBD 1, PSA 69.04, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12
InChIKey: GXPKOSAXCWILNW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.86, ALogP 4.33, HBA 6, HBD 2, PSA 93.32, QED 0.45
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1Cl
InChIKey: GOWNIRTVZHTGTN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 483.4, ALogP 5.9, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1cccc(Cl)c1
InChIKey: MHBNNSFFNAXGRR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 483.4, ALogP 5.9, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): C=CC(=O)/C=C/c1ccccc1Cl
InChIKey: DIYSCNLXRVKMMK-BQYQJAHWSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase in presence of 100 uM TS2 substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 192.65, ALogP 3.11, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(Cl)cc1
InChIKey: WGCPVOVIIPOPSY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.4, ALogP 5.9, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): CCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIKey: WHZALKOISDRHIT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 398.89, ALogP 4.55, HBA 6, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): CCCNc1c(C(=O)OCCC)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: WDOUIWVVHIIBTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 400.91, ALogP 4.8, HBA 6, HBD 1, PSA 69.04, QED 0.41
Compound (SMILES): CCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCCC1
InChIKey: VHYRCGIELIZFFK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 2973 nM (pChEMBL 5.53000020980835)
Descriptors: MW 412.92, ALogP 4.58, HBA 6, HBD 0, PSA 60.25, QED 0.42
Compound (SMILES): CCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCOCC1
InChIKey: OYYJEIHUJRNSJW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 2154 nM (pChEMBL 5.670000076293945)
Descriptors: MW 428.92, ALogP 3.81, HBA 7, HBD 0, PSA 69.48, QED 0.42
Compound (SMILES): CCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCc1ccccc1
InChIKey: BNMWLSCYWFHYNL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 1374 nM (pChEMBL 5.860000133514404)
Descriptors: MW 448.95, ALogP 5.59, HBA 6, HBD 1, PSA 69.04, QED 0.27
Compound (SMILES): CCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: RNNSPCFXKYKMIN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 462.98, ALogP 5.63, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIKey: NJHBCELTHBZYPJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 398.89, ALogP 4.55, HBA 6, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): CCCNc1c(C(=O)OC(C)C)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: JBUPWXCSOPLLNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 400.91, ALogP 4.8, HBA 6, HBD 1, PSA 69.04, QED 0.43
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCCC1
InChIKey: MDXCXXDYIGJXGG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 412.92, ALogP 4.58, HBA 6, HBD 0, PSA 60.25, QED 0.44
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCOCC1
InChIKey: KNKIEBBPCJIPRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 1822 nM (pChEMBL 5.739999771118164)
Descriptors: MW 428.92, ALogP 3.81, HBA 7, HBD 0, PSA 69.48, QED 0.44
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCc1ccccc1
InChIKey: NNKDBZVVMRFHBA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 448.95, ALogP 5.59, HBA 6, HBD 1, PSA 69.04, QED 0.28
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: WZNHLZHFIRHRJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 462.98, ALogP 5.63, HBA 6, HBD 1, PSA 69.04, QED 0.26
Compound (SMILES): Cc1ccc(CCNc2c(C(=O)OC(C)C)cnc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: YSKPNHYKNAVNFS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 477.01, ALogP 5.94, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4Cl)cnc3c12
InChIKey: GFRITIGCXFXWSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from mGluR1 in rat cerebellum membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.28, ALogP 4.37, HBA 6, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): COc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cn1
InChIKey: LALUZJQFRGXURK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 353.41, ALogP 2.46, HBA 8, HBD 0, PSA 73.14, QED 0.56
Compound (SMILES): CN1C(=O)C=CC1=O
InChIKey: SEEYREPSKCQBBF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 111.1, ALogP -0.46, HBA 2, HBD 0, PSA 37.38, QED 0.4
Compound (SMILES): O=C1C=CC(=O)N1Cc1ccccc1
InChIKey: MKRBAPNEJMFMHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 187.2, ALogP 1.11, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc5cn[nH]c5c4)cnc3c12
InChIKey: XQYCBNLGAYCTLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from mGluR1 in rat cerebellum membranes
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 362.42, ALogP 2.94, HBA 7, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): CCc1ccccc1-n1cnc2c(sc3nccc(N(C)C)c32)c1=O
InChIKey: UTRYCWQCSOJNAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from mGluR1 in rat cerebellum membranes
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): O=C1C=CC(=O)N1CCc1ccccc1
InChIKey: YDGBGLKCFQULNS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 201.22, ALogP 1.15, HBA 2, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): CCc1cccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)c1
InChIKey: IIRGOGGQTCHRKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from mGluR1 in rat cerebellum membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(Cc4ccccc4)cnc3c12
InChIKey: AVJJIBOWEKYOER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 336.42, ALogP 3.12, HBA 6, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccccc4)cnc3c12
InChIKey: ADOZDJQXPOGXEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 322.39, ALogP 3.06, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): C1=CCN(Cc2ccccc2)C1
InChIKey: LRFHKHHUKGZIGE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 159.23, ALogP 2.06, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): O=C1CSC(=S)N1
InChIKey: KIWUVOGUEXMXSV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 133.2, ALogP 0.13, HBA 3, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): CCCc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: BDERYSXUUIVLID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 364.47, ALogP 4.01, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CC(C)c1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: YPUQYQDIGYVJSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 364.47, ALogP 4.18, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C(C)(C)C)cc4)cnc3c12
InChIKey: JAMWASXNGUMPKR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 378.5, ALogP 4.36, HBA 6, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C5CC5)cc4)cnc3c12
InChIKey: KPZFXWLIJHOOKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 362.46, ALogP 3.94, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C5CCCCC5)cc4)cnc3c12
InChIKey: IHBSSYLSJQTOND-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.54, ALogP 5.11, HBA 6, HBD 0, PSA 51.02, QED 0.48
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CC4)cnc3c12
InChIKey: JPVQCDSYIVAGIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.36, ALogP 2.41, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCC4)cnc3c12
InChIKey: FDZNYNFSJCNPJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 300.39, ALogP 2.8, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): O=c1[nH][nH]c(=O)n1-c1ccccc1
InChIKey: GOSUFRDROXZXLN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 177.16, ALogP -0.15, HBA 3, HBD 2, PSA 70.65, QED 0.64
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCC4)cnc3c12
InChIKey: MMRMVRSHKXWBQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 314.41, ALogP 3.19, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCCC4)cnc3c12
InChIKey: XGWUUIBWCCASNG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.44, ALogP 3.58, HBA 6, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): CC1CCCCC1n1cnc2c(sc3nccc(N(C)C)c32)c1=O
InChIKey: DJZFVYFKKWLWNN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.47, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CC1CCCC(n2cnc3c(sc4nccc(N(C)C)c43)c2=O)C1
InChIKey: ZAFIKJPXKKFWNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 342.47, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CC1CCC(n2cnc3c(sc4nccc(N(C)C)c43)c2=O)CC1
InChIKey: YYVZSQMPPRXPRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.47, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCCCC4)cnc3c12
InChIKey: WOADNNTWYZOWNV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 342.47, ALogP 3.97, HBA 6, HBD 0, PSA 51.02, QED 0.66
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCCCCC4)cnc3c12
InChIKey: FVEOBLKOMQNQJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 356.5, ALogP 4.36, HBA 6, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C45CC6CC(CC(C6)C4)C5)cnc3c12
InChIKey: AKQCXZGTHURUGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 380.52, ALogP 4, HBA 6, HBD 0, PSA 51.02, QED 0.67
Compound (SMILES): CCC(CC)n1cnc2c(sc3nccc(N(C)C)c32)c1=O
InChIKey: FRCKBMVHIZYZOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 316.43, ALogP 3.43, HBA 6, HBD 0, PSA 51.02, QED 0.74
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(CC4CCCC4)cnc3c12
InChIKey: PQUPYDFGJIHRPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 328.44, ALogP 3.26, HBA 6, HBD 0, PSA 51.02, QED 0.74
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(CC4CCCCC4)cnc3c12
InChIKey: LVNUFYJVKSJAJM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 342.47, ALogP 3.65, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: TUKBLRJBXIQJPU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.42, ALogP 3.37, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCCCC4)nnc3c12
InChIKey: FHPVPCRSNMYQFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 343.46, ALogP 3.36, HBA 7, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): CCc1ccc(-n2c(C)nc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: GRTPVLUWVUWRRC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 364.47, ALogP 3.93, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WQSCKYAATADRBI-NCQVFETRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Ability to displace radioligand [125I]Tyr-hU-II from human recombinant Urotensin 2 receptor in CHO-K1 cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1061.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: IWPZSQYTMKMNRX-POSKKVNKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Ability to displace radioligand [125I]Tyr-hU-II from human recombinant Urotensin 2 receptor in CHO-K1 cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1089.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: IWPZSQYTMKMNRX-YPUYICQWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from human UT receptor expressed in CHO-K1 cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1089.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WQSCKYAATADRBI-XOSZKALNSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from human UT receptor expressed in CHO-K1 cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1061.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: VXLUBANOZQJZFE-UEZGWKIOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from human UT receptor expressed in CHO-K1 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1075.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: RULUWBKLLNAQIL-CKJQSHBDSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from human UT receptor expressed in CHO-K1 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1047.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: VXLUBANOZQJZFE-QVKHRKAHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from human UT receptor expressed in CHO-K1 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1075.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: RULUWBKLLNAQIL-KVNHVDLWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from human UT receptor expressed in CHO-K1 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1047.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: VXLUBANOZQJZFE-MSYIYWSESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from human UT receptor expressed in CHO-K1 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1075.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: VXLUBANOZQJZFE-NMBRUAJBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from human UT receptor expressed in CHO-K1 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1075.28
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccccc4O)cnc3c12
InChIKey: NDRXDYBNXCRHJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from mGluR1 in rat cerebellum membranes
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 338.39, ALogP 2.77, HBA 7, HBD 1, PSA 71.25, QED 0.61
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12
InChIKey: BHOLPZFHFOLKCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from mGluR1 in rat cerebellum membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 340.38, ALogP 3.2, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): O=c1c(Cc2ccccc2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: IMMUTHXZVPXQKX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.42, ALogP 3.68, HBA 5, HBD 0, PSA 52.19, QED 0.49
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: PCDABTQQAJSLPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from mGluR1 in rat cerebellum membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 356.84, ALogP 3.71, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: LDFBJCFKLBQRJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from mGluR1 in rat cerebellum membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 401.29, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): O=C1C=CC(=O)N1
InChIKey: PEEHTFAAVSWFBL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 97.07, ALogP -0.8, HBA 2, HBD 1, PSA 46.17, QED 0.4
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C(F)(F)F)cc4)cnc3c12
InChIKey: BHDZUAZIRRYQON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 390.39, ALogP 4.08, HBA 6, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)c(C)c1
InChIKey: OIFRIFPZTMMMSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.45, ALogP 3.68, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4cncc(N(C)C)c43)c2=O)cc1
InChIKey: LPWKFUVWWQYLOD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 336.42, ALogP 3.37, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): Cc1ccc(O)c(N)c1
InChIKey: ZMXYNJXDULEQCK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 123.15, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(O)cc1
InChIKey: DIRCLGLKRZLKHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 173.19, ALogP 0.04, HBA 3, HBD 2, PSA 80.39, QED 0.63
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)CC)c43)c2=O)cc1
InChIKey: IPMMMSQQYJZTAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 364.47, ALogP 4.01, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)CCOC)c43)c2=O)cc1
InChIKey: ITQCYVNOJRCWRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 394.5, ALogP 3.64, HBA 7, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N5CCC5)c43)c2=O)cc1
InChIKey: FDIVPHCBJYDOLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 362.46, ALogP 3.77, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NC5CC5)c43)c2=O)cc1
InChIKey: KZZRMKCDXGJHJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 362.46, ALogP 4.13, HBA 6, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NCC#N)c43)c2=O)cc1
InChIKey: MYPJFABQXKXTLU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 361.43, ALogP 3.49, HBA 7, HBD 1, PSA 83.6, QED 0.56
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NCC(F)(F)F)c43)c2=O)cc1
InChIKey: HVNDCFLLFFZJIK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 404.42, ALogP 4.53, HBA 6, HBD 1, PSA 59.81, QED 0.54