lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(CCN(Cc2ccc(Oc3ccccc3)cc2)Cc2c[nH]cn2)cc1
InChIKey: GSHROJORMPAUBU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 5.59, HBA 3, HBD 1, PSA 41.15, QED 0.4
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(n3c(O)nc4cc(C)ccc43)CC2)C1
InChIKey: QHXKDVRKMMCWRP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 607.55, ALogP 4.28, HBA 8, HBD 2, PSA 99.65, QED 0.34
Compound (SMILES): C[C@@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)cc4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: AUBNMBTYWOGQSO-DEEMMSLNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 473.61, ALogP 6.23, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)n(C)c4ccccc43)CC2)C1
InChIKey: BNGNYFFUGHBHKE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 577.13, ALogP 3.77, HBA 8, HBD 1, PSA 88.53, QED 0.38
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1cccc2ccccc12
InChIKey: GQMQMGSXGYICAR-HWHXTQLESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.54, ALogP 5.06, HBA 4, HBD 2, PSA 94.91, QED 0.55
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2O)n1CCc1ccccc1
InChIKey: VQTHMGSYEABTGU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.4, ALogP 4.01, HBA 4, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): Cc1cccc2c(=O)n(CCc3ccccc3)c(-c3ccccc3O)nc12
InChIKey: QJLBVVQLUQMZCK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 356.43, ALogP 4.32, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): O=c1c2ccccc2nc(-c2ccco2)n1CCc1ccccc1
InChIKey: ZFIMKOHGGKYLGR-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 316.36, ALogP 3.9, HBA 4, HBD 0, PSA 48.03, QED 0.57
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(n3c(O)nc4ccc(Cl)cc43)CC2)C1
InChIKey: YMWXFHIGGJQKOO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 627.97, ALogP 4.62, HBA 8, HBD 2, PSA 99.65, QED 0.32
Compound (SMILES): Brc1ccc(N2CCNCC2)c2ccccc12.O=C(O)C(=O)O
InChIKey: KNSNOFKBAYMBGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5 Hydroxy tryptamine 6 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 291.19, ALogP 3.01, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): N=C(N)NCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccccc2)NC1=O
InChIKey: CJOQKLGIDKSJDA-VABKMULXSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory concentration against tryptase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 643.79, ALogP -1.13, HBA 7, HBD 11, PSA 269.3, QED 0.04
Compound (SMILES): N=C(N)NCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc2ccccc2)NC1=O
InChIKey: JXUVCTUDBUXEQU-HJOGWXRNSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory concentration against tryptase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 673.82, ALogP -0.64, HBA 8, HBD 11, PSA 278.53, QED 0.04
Compound (SMILES): Cc1cc(-c2nn(CC(O)CN3CCC(n4c(O)nc5ccccc54)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl
InChIKey: BDILYKJUXTXFME-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 599.16, ALogP 3.58, HBA 9, HBD 2, PSA 116.72, QED 0.33
Compound (SMILES): Cc1cc(-c2nn(CC(O)CN3CCC(n4c(O)nc5ccc(Cl)cc54)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl
InChIKey: UCQLUWCPLPDLFX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 633.6, ALogP 4.24, HBA 9, HBD 2, PSA 116.72, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(O)nc4ccccc43)CC2)C1
InChIKey: BKOASLQLTJLPLS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 618.68, ALogP 3.64, HBA 9, HBD 2, PSA 116.72, QED 0.33
Compound (SMILES): C[C@@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)c(F)c4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: WGYZSJCMDOXKNM-FSQCKCQLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 491.6, ALogP 6.37, HBA 5, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HQDBCEUNKPQNFK-XPIZARPCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 446.48, ALogP 3.81, HBA 6, HBD 2, PSA 138.05, QED 0.49
Compound (SMILES): C[C@@H]1c2cc(O)ccc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: OIWJQXISVVHHBL-FXAGJUNHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 459.59, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): O=c1c2ccc(F)cc2nc(-c2ccccc2O)n1CCc1ccccc1
InChIKey: KWHYVBAASFOQKW-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 360.39, ALogP 4.15, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): O=c1c2ccc(Cl)cc2nc(-c2ccccc2O)n1CCc1cccc(F)c1
InChIKey: KNIMOPDLGMIJCA-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.83, ALogP 4.8, HBA 4, HBD 1, PSA 55.12, QED 0.54
Compound (SMILES): CCCCCCC(=O)N1[C@@H](c2cccs2)[C@@H](C(=O)O)C[C@@]1(CC(C)C)C(=O)O
InChIKey: GWBIFQYYLDUJAF-KLHJMIIUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.55, ALogP 4.56, HBA 4, HBD 2, PSA 94.91, QED 0.55
Compound (SMILES): O=C(O)[C@H]1C[C@@H](C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)C1
InChIKey: NZVMDOXMQRLFFH-WPRPVWTQSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 331.25, ALogP 1.71, HBA 3, HBD 2, PSA 94.91, QED 0.88
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccc(N3CCNCC3)c3ccccc23)cc1
InChIKey: WGGGZRWACUWBKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5 Hydroxy tryptamine 6 receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 288.39, ALogP 3.92, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): N=C(N)NCCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccccc2)NC1=O
InChIKey: WDPUJQNUUAGTCC-HJOGWXRNSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory concentration against tryptase
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 657.82, ALogP -0.74, HBA 7, HBD 11, PSA 269.3, QED 0.04
Compound (SMILES): N=C(N)NCCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc2ccccc2)NC1=O
InChIKey: XLFVGGLDVJXBRJ-SDHOMARFSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory concentration against tryptase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 687.85, ALogP -0.25, HBA 8, HBD 11, PSA 278.53, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc2ccccc2)NC1=O
InChIKey: WFKVCUPQQPXOQC-YDPTYEFTSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory concentration against tryptase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 837, ALogP 0.45, HBA 10, HBD 11, PSA 319.36, QED 0.03
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(O)nc4ccc(Cl)cc43)CC2)C1
InChIKey: PWRDJKQRHWRDSX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 653.13, ALogP 4.29, HBA 9, HBD 2, PSA 116.72, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(n3c(O)nc4ccc(Cl)cc43)CC2)C1
InChIKey: NXNBMJMGFHVRNG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 664.03, ALogP 4.04, HBA 9, HBD 2, PSA 116.72, QED 0.31
Compound (SMILES): Cc1ccc2c(c1)n(C1CCN(CC(O)Cn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)c(=O)n2C
InChIKey: UGLKTMABKZLPJO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 646.74, ALogP 3.55, HBA 9, HBD 1, PSA 105.6, QED 0.33
Compound (SMILES): C[C@@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: OCOJLTOWRUXQCT-GEXBOQGPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 459.59, ALogP 5.84, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): C[C@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)c(F)c4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: WGYZSJCMDOXKNM-WYNHLRBOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 491.6, ALogP 6.37, HBA 5, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): COc1cccc(Nc2ncc(C(=O)c3ccccc3F)s2)c1
InChIKey: KOTRJGJSUUYPQF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against Neuropeptide Y receptor type 5 in mouse
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.37, ALogP 4.27, HBA 5, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): O=C(c1cnc(Nc2ccc(Cl)cc2)s1)c1ccccc1F
InChIKey: UXWHMYLKXVIENE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against Neuropeptide Y receptor type 5 in mouse
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 332.79, ALogP 4.91, HBA 4, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(n3c(O)nc4cc(Cl)c(Cl)cc43)CC2)C1
InChIKey: GWJRWFZRLAGSCF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 662.42, ALogP 5.28, HBA 8, HBD 2, PSA 99.65, QED 0.29
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Cl)cc3)nn2CC(O)CN2CCC(n3c(O)nc4ccccc43)CC2)C1
InChIKey: SCWHFQRBBAOZEQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 549.08, ALogP 3.86, HBA 8, HBD 2, PSA 99.65, QED 0.38
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2F)n1CCc1ccccc1
InChIKey: BTWCDQXEHVUOHZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.39, ALogP 4.45, HBA 3, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1cccc(C(F)(F)F)c1
InChIKey: KKLAWYSPFUIZHE-XPIZARPCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 469.48, ALogP 4.92, HBA 4, HBD 2, PSA 94.91, QED 0.63
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(-c2ccccc2O)n1CCc1ccccc1
InChIKey: UXMRMKQVNIKFAS-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.84, ALogP 4.67, HBA 4, HBD 1, PSA 55.12, QED 0.56
Compound (SMILES): C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: KOYRLVBQHJNLQX-IFVHXUSFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 477.58, ALogP 6.12, HBA 5, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Cl)cc3)nn2CC(O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1
InChIKey: JOMUOBXQCQBUHB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 620.14, ALogP 5.15, HBA 6, HBD 1, PSA 64.84, QED 0.3
Compound (SMILES): COc1cccc(-c2nc3ccccc3c(=O)n2CCc2ccccc2)c1
InChIKey: UOHMJVLBCWEIKM-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.43, ALogP 4.31, HBA 4, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)c1cnc(Nc2cccc(C#N)c2)s1
InChIKey: UEKOKFAQVBLSDX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against Neuropeptide Y receptor type 5 in mouse
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 319.39, ALogP 4.3, HBA 5, HBD 1, PSA 65.78, QED 0.73
Compound (SMILES): Cc1ccc2nc(-c3ccccc3O)n(CCc3cccc(F)c3)c(=O)c2c1
InChIKey: RQHPFDLUFONHEV-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 374.42, ALogP 4.46, HBA 4, HBD 1, PSA 55.12, QED 0.57
Compound (SMILES): C[C@H]1c2ccc(O)cc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: QZFNCDFOOSETTB-MXXBPKCLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 459.59, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): O=C(O)[C@H]1C[C@@H](C(=O)O)N(C(=O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: QACCUDCXQXWNEI-XVKPBYJWSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 332.14, ALogP 1.99, HBA 3, HBD 2, PSA 94.91, QED 0.88
Compound (SMILES): O=C(c1cccc(F)c1)c1cnc(Nc2cccc(C(F)(F)F)c2)s1
InChIKey: SEGDRXFKLUREOK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against Neuropeptide Y receptor type 5 in mouse
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.34, ALogP 5.28, HBA 4, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(C(C)C)cc12
InChIKey: JSMIPVBJYCICGW-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.95, ALogP 6.43, HBA 2, HBD 1, PSA 42.23, QED 0.52
Compound (SMILES): CCc1ccccc1C(=O)c1cnc(Nc2cccc(C#N)c2)s1
InChIKey: KHEMIBGWHZGRPJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against Neuropeptide Y receptor type 5 in mouse
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 333.42, ALogP 4.55, HBA 5, HBD 1, PSA 65.78, QED 0.7
Compound (SMILES): C[C@@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)c(F)c4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: KREZVKKCLKOMEF-IWXXCEQUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 477.58, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.46
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C)ccc2c1)n1ccnc1)N(C)C
InChIKey: ZZGVWUSRXVYCSC-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 365.52, ALogP 5, HBA 4, HBD 0, PSA 30.29, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CN(C)C)cc1)C2
InChIKey: KNYWWPLXNVIQPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 208.77 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.41, ALogP 2.95, HBA 5, HBD 0, PSA 48, QED 0.81
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(OC(C)(C)C)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: ZYAKTISGGAZUDF-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.62, ALogP 6.33, HBA 5, HBD 0, PSA 39.52, QED 0.31
Compound (SMILES): CC(C(c1ccc2cc(OCc3cccc(C(=O)O)c3)ccc2c1)n1ccnc1)N(C)C
InChIKey: LUDUPPNOCMHNSY-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 429.52, ALogP 4.85, HBA 5, HBD 1, PSA 67.59, QED 0.43
Compound (SMILES): CNC(=O)c1cccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)c1
InChIKey: YRZCYALYRQWTET-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 442.56, ALogP 4.51, HBA 5, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): O=C(NCC1CCN(CCCS(=O)(=O)N2CCOCC2)CC1)c1cccc2c1OCCO2
InChIKey: CDLKKRGYIRJZFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 467.59, ALogP 0.95, HBA 7, HBD 1, PSA 97.41, QED 0.61
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: LKVQGUGNUBMCCE-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 355.87, ALogP 5.3, HBA 2, HBD 1, PSA 42.23, QED 0.67
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccccc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: XNPARDFAECDMGN-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.51, ALogP 5.15, HBA 4, HBD 0, PSA 30.29, QED 0.44
Compound (SMILES): COC(=O)c1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1
InChIKey: SNSYASMKLBWRLR-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.55, ALogP 4.94, HBA 6, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(C(C)N(C)C)c1)C2
InChIKey: GIDXPSSLLTWPAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 355.43, ALogP 3.51, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): CC(C(c1ccc2cc(OCc3cccc(C(=O)N(C)C)c3)ccc2c1)n1ccnc1)N(C)C
InChIKey: WMGCLEIKLXKKON-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 456.59, ALogP 4.86, HBA 5, HBD 0, PSA 50.6, QED 0.38
Compound (SMILES): COC(=O)Cc1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1
InChIKey: GMYMOUHNOWZKMI-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.57, ALogP 4.87, HBA 6, HBD 0, PSA 56.59, QED 0.34
Compound (SMILES): CCc1ccccc1C(=O)c1cnc(Nc2cccc(C(F)(F)F)c2)s1
InChIKey: BGQUTWWXJPPEKR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against Neuropeptide Y receptor type 5 in mouse
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 376.4, ALogP 5.7, HBA 4, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: OCOJLTOWRUXQCT-WYSYQWHRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 459.59, ALogP 5.84, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(C(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: DMLUZARQJJUBAJ-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 429.52, ALogP 4.85, HBA 5, HBD 1, PSA 67.59, QED 0.43
Compound (SMILES): N#Cc1ccccc1N1CCN(CC(O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(N)=O)C3)CC1
InChIKey: JZPAUGWNUBMJNM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cysteine protease cathepsin S
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 611.49, ALogP 2.65, HBA 7, HBD 2, PSA 114.65, QED 0.41
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2)n1CCc1ccccc1
InChIKey: KANHEDFPOIQKTH-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.4, ALogP 4.31, HBA 3, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): O=c1c2ccccc2nc(-c2cccc(F)c2)n1CCc1ccccc1
InChIKey: IFUZDFZNLLYIGL-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration against human calcium receptor expressed in HEK 293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.39, ALogP 4.45, HBA 3, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): O=C(c1cnc(Nc2cccc(C(F)(F)F)c2)s1)c1ccccc1C(F)(F)F
InChIKey: IGURROUMZLDVOG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against Neuropeptide Y receptor type 5 in mouse
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 416.35, ALogP 6.16, HBA 4, HBD 1, PSA 41.99, QED 0.41
Compound (SMILES): COC(=O)COc1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1
InChIKey: VXPLIKXVYZZBFD-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 473.57, ALogP 4.71, HBA 7, HBD 0, PSA 65.82, QED 0.31
Compound (SMILES): Cc1cc(C(=O)c2cnc(Nc3cccc(C(F)(F)F)c3)s2)c(C)s1
InChIKey: VUVJRAPAFKTFEI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against Neuropeptide Y receptor type 5 in mouse
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.43, ALogP 5.81, HBA 5, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)c(F)c4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: KREZVKKCLKOMEF-IWKAXJDJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 477.58, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.46
Compound (SMILES): CC1(C)CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIKey: CMJFOJMZVJTMOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 493.67, ALogP 2.74, HBA 6, HBD 1, PSA 88.18, QED 0.6
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: YLMRCYCGLCIPMC-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 395.5, ALogP 4.07, HBA 5, HBD 1, PSA 67.59, QED 0.62
Compound (SMILES): COC(=O)c1cccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)c1
InChIKey: FHATZVOKYMKNGI-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.55, ALogP 4.94, HBA 6, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(CN(C)C)c1)C2
InChIKey: JREZJVHKBPEZND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 1004 nM (pChEMBL 6)
Descriptors: MW 341.41, ALogP 2.95, HBA 5, HBD 0, PSA 48, QED 0.81
Compound (SMILES): CCCC1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIKey: PUTJZJHDHDITBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 507.7, ALogP 3.13, HBA 6, HBD 1, PSA 88.18, QED 0.52
Compound (SMILES): O=C(NCC1CCN(CCCS(=O)(=O)N2CCCCC2)CC1)c1cccc2c1OCCO2
InChIKey: SXRARDLPHIFAOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 465.62, ALogP 2.11, HBA 6, HBD 1, PSA 88.18, QED 0.63
Compound (SMILES): O=C(NCC1CCN(CCCS(=O)(=O)N2CCC3(CCCC3)CC2)CC1)c1cccc2c1OCCO2
InChIKey: LGNCCZBHJPSZTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 519.71, ALogP 3.28, HBA 6, HBD 1, PSA 88.18, QED 0.57
Compound (SMILES): CC(C(c1ccc2cc(OCc3cccc(C(N)=O)c3)ccc2c1)n1ccnc1)N(C)C
InChIKey: GNOBXZHCXJWOKL-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 428.54, ALogP 4.25, HBA 5, HBD 1, PSA 73.38, QED 0.46
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIKey: HURPOSGMVZWFBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 572.75, ALogP 0.98, HBA 8, HBD 1, PSA 125.56, QED 0.44
Compound (SMILES): O=C(NCC1CCN(CCCS(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1)c1cccc2c1OCCO2
InChIKey: MNUQKQZKZVTDBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 624.76, ALogP 1.77, HBA 8, HBD 1, PSA 125.56, QED 0.42
Compound (SMILES): COc1cccc2c1N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC1CC2
InChIKey: XLHPOAMYVQMRPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen of adult male Spragueo?=Dawley rats
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): O=C(NCC1CCN(CCCS(=O)(=O)N2CCN(C3CCCC3)CC2)CC1)c1cccc2c1OCCO2
InChIKey: RXJPERJYABKLTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.01585 nM (pChEMBL 10.800000190734863)
Descriptors: MW 534.72, ALogP 2.18, HBA 7, HBD 1, PSA 91.42, QED 0.52
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc(-c2ccccc2)cc1
InChIKey: VPTSFCYJNNWWFV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen of adult male Spragueo?=Dawley rats
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 439.6, ALogP 5, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc31)CCCC2
InChIKey: RLEBOTPXADAXLJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory activity for binding of PGD-2 to CRTH-2 in hCRTH-2 binding assay using HEK293 cell membranes
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.93, ALogP 4.45, HBA 4, HBD 2, PSA 88.4, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1-n1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2
InChIKey: BPPBARVAMLRRCO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory activity for binding of PGD-2 to CRTH-2 in hCRTH-2 binding assay using HEK293 cell membranes
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 464.52, ALogP 5.15, HBA 4, HBD 2, PSA 88.4, QED 0.43
Compound (SMILES): CN(CCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCN=C(N)N)NC1=O)C(=N)N
InChIKey: AXOSFINDHZTSAA-GJZGRUSLSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory concentration against tryptase
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 496.62, ALogP -2.58, HBA 6, HBD 8, PSA 233.91, QED 0.06
Compound (SMILES): O=C(NCC1CCN(CCCS(=O)(=O)N2CCNCC2)CC1)c1cccc2c1OCCO2
InChIKey: SOTGMDWAHFUQPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 466.6, ALogP 0.52, HBA 7, HBD 2, PSA 100.21, QED 0.58
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(CC(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: ZCFKCDRXDKIAQV-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.55, ALogP 4.78, HBA 5, HBD 1, PSA 67.59, QED 0.4
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c(C(C)C)cccc12
InChIKey: CZXCRBBLONMOAR-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 397.95, ALogP 6.43, HBA 2, HBD 1, PSA 42.23, QED 0.52
Compound (SMILES): O=C(NCC1CCN(CCCS(=O)(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)CC1)c1cccc2c1OCCO2
InChIKey: NJFZJVVGJCIANV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 599.78, ALogP 0.58, HBA 8, HBD 1, PSA 128.8, QED 0.41
Compound (SMILES): O=C(NCC1CCN(CCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)CC1)c1cccc2c1OCCO2
InChIKey: ZYZBLIGDGMDADS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 560.69, ALogP 2.58, HBA 7, HBD 1, PSA 91.42, QED 0.5
Compound (SMILES): O=C(NCCN1CCN2c3ccccc3CCC2C1)c1ccc2ccccc2c1
InChIKey: XDLCPGUPQZYUQA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen of adult male Spragueo?=Dawley rats
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 385.51, ALogP 3.71, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): COc1ccc([C@@H](CCCC(=O)CCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIKey: YJTFZPUDXPSWOJ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of 2(S)-(4-125I-benzenesulphonylamino)-3-4-[2-(5,6,7,8-tetrahydro- [1,8]naphthyridin-2-yl)-ethyl]-benzoylamino-propionic acid binding to alphaV-beta3 integrin
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 411.5, ALogP 3.77, HBA 6, HBD 2, PSA 101.41, QED 0.58
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(-c5ccccc5)cc4)ccc31)CCCC2
InChIKey: GJOGHJHXXVCJAK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory activity for binding of PGD-2 to CRTH-2 in hCRTH-2 binding assay using HEK293 cell membranes
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 474.58, ALogP 5.46, HBA 4, HBD 2, PSA 88.4, QED 0.37
Compound (SMILES): CN1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIKey: AUXZCLHKLUWDDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 480.63, ALogP 0.87, HBA 7, HBD 1, PSA 91.42, QED 0.59
Compound (SMILES): CCN(CC)Cc1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: MEVSAYXXKMDGIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.46, ALogP 3.73, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): O=C(O)c1cccc(-n2c3c(c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc42)CCCC3)c1
InChIKey: SIGUFMSHFRQPMQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory activity for binding of PGD-2 to CRTH-2 in hCRTH-2 binding assay using HEK293 cell membranes
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 464.52, ALogP 5.15, HBA 4, HBD 2, PSA 88.4, QED 0.43
Compound (SMILES): O=C(CN1CCN2c3ccccc3CCC2C1)c1ccc(F)cc1
InChIKey: AHBVUZZQOFAMJW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen of adult male Spragueo?=Dawley rats
Measurement: Ki = 7487 nM (pChEMBL 5.130000114440918)
Descriptors: MW 324.4, ALogP 3.15, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(NCC1CCN(CCCS(=O)(=O)N2CCN(c3ccccn3)CC2)CC1)c1cccc2c1OCCO2
InChIKey: GWDQFGRJLZWPKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 543.69, ALogP 1.84, HBA 8, HBD 1, PSA 104.31, QED 0.51
Compound (SMILES): O=C(NCCCN1CCN2c3ccccc3CCC2C1)c1ccc2ccccc2c1
InChIKey: XPGNEESVPGFUPQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen of adult male Spragueo?=Dawley rats
Measurement: Ki = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 399.54, ALogP 4.1, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(OCC(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: BZFNUUDZCGKAST-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.55, ALogP 4.62, HBA 6, HBD 1, PSA 76.82, QED 0.37
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C(N)=O)ccc2c1)n1ccnc1)N(C)C
InChIKey: OZXGHWIQASWJQX-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 394.52, ALogP 3.47, HBA 5, HBD 1, PSA 73.38, QED 0.63
Compound (SMILES): CCN1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIKey: CLYWWILPKLKZEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 494.66, ALogP 1.26, HBA 7, HBD 1, PSA 91.42, QED 0.55
Compound (SMILES): CCN(CC)Cc1cccc(OC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: RPSNBPHMKGJZHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.46, ALogP 3.73, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(C)N(C)C)cc1)C2
InChIKey: RHJZVHBZRMYJOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.43, ALogP 3.51, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc2ccccc2c1
InChIKey: KIVKVDKAEVGINM-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain
Measurement: Ki = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.57, ALogP 4.49, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(C#N)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: MUCJLTBRRVGZER-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.52, ALogP 5.03, HBA 5, HBD 0, PSA 54.08, QED 0.43
Compound (SMILES): CNC(=O)C(C)(C)COc1ccc2cc(C(C(C)N(C)C)n3ccnc3)ccc2c1
InChIKey: LEDOEMLBTIQWQV-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 408.55, ALogP 3.73, HBA 5, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): O=C(NCC1CCN(CCCS(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)CC1)c1cccc2c1OCCO2
InChIKey: BYTLVIRPYQQIGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 560.67, ALogP 1.67, HBA 8, HBD 1, PSA 121.63, QED 0.49
Compound (SMILES): COc1cccc2c1CCC1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21
InChIKey: DZPKRGYYFQWIFE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen of adult male Spragueo?=Dawley rats
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CCN(CC)C(C)c1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: PFFIGJRGVPXHLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 383.49, ALogP 4.29, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CCCN1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIKey: LDLMWCPPJGGOSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 508.69, ALogP 1.65, HBA 7, HBD 1, PSA 91.42, QED 0.51
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIKey: NZJGJTYYIDLYKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 508.64, ALogP 0.78, HBA 7, HBD 1, PSA 108.49, QED 0.55
Compound (SMILES): CN1c2ccccc2Cc2c1nc(N)c(C#N)c2N
InChIKey: HGOFWZOTBBXXJI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 251.29, ALogP 1.79, HBA 5, HBD 2, PSA 91.96, QED 0.74
Compound (SMILES): O=C(CCCCN1CCN2c3ccccc3CCC2C1)c1ccc(F)cc1
InChIKey: HNVLTQZTSZKWJM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen of adult male Spragueo?=Dawley rats
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 366.48, ALogP 4.32, HBA 3, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(CN3CCN(C)CC3)c1)C2
InChIKey: UNRGUOAZKUZHRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 62.06 nM (pChEMBL 7.210000038146973)
Descriptors: MW 396.49, ALogP 2.64, HBA 6, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): O=C(O)Cn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2
InChIKey: HXBMBEUWOITCSP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory activity for binding of PGD-2 to CRTH-2 in hCRTH-2 binding assay using HEK293 cell membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.45, ALogP 3.54, HBA 4, HBD 2, PSA 88.4, QED 0.68
Compound (SMILES): O=C(NCC1CCN(CCCS(=O)(=O)N2CCN(Cc3cccnc3)CC2)CC1)c1cccc2c1OCCO2
InChIKey: AIQCZHCKKOQEPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 557.72, ALogP 1.83, HBA 8, HBD 1, PSA 104.31, QED 0.47
Compound (SMILES): CCN(CC)C(C)c1cccc(OC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: YSIMPMRBLCPSEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 383.49, ALogP 4.29, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCS(=O)(=O)CCC2C(=O)NO)cc1
InChIKey: JKWHUKMFJPDCMY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 416.48, ALogP -0.23, HBA 7, HBD 2, PSA 130.08, QED 0.39
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C(=O)N(C)C)ccc2c1)n1ccnc1)N(C)C
InChIKey: RSDPLFJFCIEHAP-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 422.57, ALogP 4.07, HBA 5, HBD 0, PSA 50.6, QED 0.55
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIKey: JDOUMQWFBFWHEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 508.69, ALogP 1.65, HBA 7, HBD 1, PSA 91.42, QED 0.54
Compound (SMILES): O=C(NCCN1CCN2c3ccccc3CCC2C1)c1ccc(-c2ccccc2)cc1
InChIKey: GNHRYMJMOSTLHZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen of adult male Spragueo?=Dawley rats
Measurement: Ki = 22967 nM (pChEMBL 4.639999866485596)
Descriptors: MW 411.55, ALogP 4.22, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(Oc5ccccc5)cc4)ccc31)CCCC2
InChIKey: GYLOMTRPWZYSQF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory activity for binding of PGD-2 to CRTH-2 in hCRTH-2 binding assay using HEK293 cell membranes
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 490.58, ALogP 5.59, HBA 5, HBD 2, PSA 97.63, QED 0.34