lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1nc(C(N)=O)c(N)o1
InChIKey: MMRRGVFDWZFRKS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 233.23, ALogP 1.03, HBA 5, HBD 2, PSA 104.37, QED 0.82
Compound (SMILES): CN1C(=O)[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: DVOYYJOBWWTHGZ-MHZLTWQESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 522.61, ALogP 4.05, HBA 4, HBD 2, PSA 97.35, QED 0.54
Compound (SMILES): C=C(C)CN1CCC(O)C(N2CCN(c3ccccc3)CC2)C1
InChIKey: FXAZQVJTEBXRSV-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 315.46, ALogP 1.82, HBA 4, HBD 1, PSA 29.95, QED 0.86
Compound (SMILES): C/C=C/CN1CCC(O)C(N2CCN(c3ccccc3)CC2)C1
InChIKey: UFOFQVVHLQILDI-NSCUHMNNSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 315.46, ALogP 1.82, HBA 4, HBD 1, PSA 29.95, QED 0.86
Compound (SMILES): C#CCN1CCC(O)C(N2CCN(c3ccccc3)CC2)C1
InChIKey: NTAMJMXBSHRFRN-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 299.42, ALogP 0.88, HBA 4, HBD 1, PSA 29.95, QED 0.84
Compound (SMILES): O=C(O)c1cccc(-c2ncnn2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: YZYJORNXXMKHBW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 405.84, ALogP 4.86, HBA 5, HBD 1, PSA 77.24, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(C(N)=O)cc2)c2c(N)c(C(N)=O)sc2n1
InChIKey: BZVQREJPPVBQCO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.41, ALogP 1.96, HBA 6, HBD 3, PSA 134.32, QED 0.64
Compound (SMILES): OC1CCN(C/C=C/I)CC1N1CCN(c2ccccc2)CC1
InChIKey: VRYCGFIQYQENPX-XBXARRHUSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 427.33, ALogP 2.19, HBA 4, HBD 1, PSA 29.95, QED 0.75
Compound (SMILES): CC(C)C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: NXFLVWLLWLHTRY-VABKMULXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 472.63, ALogP 3.91, HBA 5, HBD 3, PSA 120.32, QED 0.4
Compound (SMILES): O=C1OCC(c2cc(Cl)ccc2OCc2ccccc2)=C1c1cccc(C(=O)O)c1
InChIKey: PDNMYVBWSATOME-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.85, ALogP 5.08, HBA 4, HBD 1, PSA 72.83, QED 0.56
Compound (SMILES): O=C1OCC(c2cccc(C(=O)O)c2)=C1c1cc(Cl)ccc1OCc1ccccc1
InChIKey: ZGHNPGKVIJMFBN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 420.85, ALogP 5.08, HBA 4, HBD 1, PSA 72.83, QED 0.56
Compound (SMILES): C=CCC1(C(=O)O)CCc2c1[nH]c1c(C)ccc(C#N)c21
InChIKey: VYYVCKMHOOZGSL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 280.33, ALogP 3.19, HBA 2, HBD 2, PSA 76.88, QED 0.85
Compound (SMILES): CCCC1(C(=O)O)CCc2c1[nH]c1c(F)ccc(C#N)c21
InChIKey: CYFCIXPSJVHSMX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 286.31, ALogP 3.25, HBA 2, HBD 2, PSA 76.88, QED 0.91
Compound (SMILES): CCCCC1(C(=O)O)CCc2c1[nH]c1c(F)ccc(C#N)c21
InChIKey: ROLZHTZWLHLZCQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 300.33, ALogP 3.64, HBA 2, HBD 2, PSA 76.88, QED 0.9
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)c1
InChIKey: BHIIXYUVEXKWSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.89, ALogP 6.71, HBA 2, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): C=CCC1(C(=O)O)CCc2c1[nH]c1c(F)ccc(C#N)c21
InChIKey: GBRSGCDWLVKGNZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 284.29, ALogP 3.02, HBA 2, HBD 2, PSA 76.88, QED 0.85
Compound (SMILES): COc1ccc(-c2cccc(-c3cc(OC)cc(OC)c3)c2)cc1
InChIKey: MDKFFJFTEBNHAN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): COc1cc(OC)cc(-c2ccccc2-c2ccc(O)cc2)c1
InChIKey: WBVVLROKTBXXTP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): COc1ccc(-c2ccccc2-c2cc(OC)cc(OC)c2)cc1
InChIKey: YTEAKYDIQLKHMB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(O)cc(O)c3)cc2)cc1
InChIKey: DADMQAUVBPTTDT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): Oc1ccc(-c2cccc(-c3cc(O)cc(O)c3)c2)cc1
InChIKey: LJGAJDBWKXSBGO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): OC1CN(Cc2ccc(Br)cc2)CCC1N1CCN(c2ccccc2)CC1
InChIKey: WUDJZGQDYHJRLI-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 430.39, ALogP 3.21, HBA 4, HBD 1, PSA 29.95, QED 0.81
Compound (SMILES): CN(C)c1cc2c(cc1Cl)c(=O)c1c(C(F)(F)F)nn(C)c1n2O
InChIKey: QQJKJYDGQYMYGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.72, ALogP 2.86, HBA 6, HBD 1, PSA 63.29, QED 0.68
Compound (SMILES): Cc1nn(C)c2c1c(=O)c1ccccc1n2O
InChIKey: ZZHJXYDZNPQTSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.24, ALogP 1.43, HBA 5, HBD 1, PSA 60.05, QED 0.59
Compound (SMILES): COC(=O)c1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: CSVRZCBPWNBQDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.69, ALogP 1.57, HBA 7, HBD 1, PSA 86.35, QED 0.54
Compound (SMILES): COc1ccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: MBRJRDMYBURHPH-UNMCSNQZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.51, ALogP 3.59, HBA 5, HBD 2, PSA 100.45, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1ccc(OC(C)(C)C)cc1
InChIKey: JCLZMEGDTZWDMD-UPVQGACJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.59, ALogP 4.76, HBA 5, HBD 2, PSA 100.45, QED 0.53
Compound (SMILES): CCN1CCC(N2CCN(c3ccccc3)CC2)C(O)C1
InChIKey: KIFUZQCTRNPIOB-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.42, ALogP 1.26, HBA 4, HBD 1, PSA 29.95, QED 0.91
Compound (SMILES): C=CCN1CCC(N2CCN(c3ccccc3)CC2)C(O)C1
InChIKey: NUKZUYLTMRMXCQ-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 301.43, ALogP 1.43, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): C=C(C)CN1CCC(N2CCN(c3ccccc3)CC2)C(O)C1
InChIKey: YGTRPPVYPKZUNF-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 315.46, ALogP 1.82, HBA 4, HBD 1, PSA 29.95, QED 0.86
Compound (SMILES): Cn1nc(-c2ccc(N)cc2)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: WDVAHXLLFUDCSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.77, ALogP 3.03, HBA 6, HBD 2, PSA 86.07, QED 0.41
Compound (SMILES): COCCc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NACXKCKMFITXIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 307.74, ALogP 1.97, HBA 6, HBD 1, PSA 69.28, QED 0.75
Compound (SMILES): Cn1nc(CCC(=O)O)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: SKTKQLCYLKSIID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.72, ALogP 1.8, HBA 6, HBD 2, PSA 97.35, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: NDBRMEGBLLPQTH-XCZPVHLTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.61, ALogP 5.16, HBA 5, HBD 2, PSA 100.45, QED 0.36
Compound (SMILES): O=C(O)c1cccc(CC(CCCS)C(=O)O)c1
InChIKey: JKPYNGWTXQIZFC-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 268.33, ALogP 2.34, HBA 3, HBD 3, PSA 74.6, QED 0.66
Compound (SMILES): O=C(O)c1ccc(CC(CCCS)C(=O)O)cc1
InChIKey: WDVWCNCIBNEXCG-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 268.33, ALogP 2.34, HBA 3, HBD 3, PSA 74.6, QED 0.66
Compound (SMILES): N[C@@H](CCCCN(O)C=O)C(=O)O
InChIKey: YNVSSYWJQVVFPB-LURJTMIESA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of cobalt substituted Bacillus subtilis LuxS
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 190.2, ALogP -0.58, HBA 4, HBD 3, PSA 103.86, QED 0.22
Compound (SMILES): Cn1nc(CCCC(=O)O)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: VRZQLXKLNSGYAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 335.75, ALogP 2.19, HBA 6, HBD 2, PSA 97.35, QED 0.71
Compound (SMILES): O=C(O)c1cccc(CC(CS)C(=O)O)c1
InChIKey: LQVBVNPZOILYPX-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 240.28, ALogP 1.56, HBA 3, HBD 3, PSA 74.6, QED 0.68
Compound (SMILES): O=C(O)c1cccc(CC(CCS)C(=O)O)c1
InChIKey: NTMSKDFHMVZFMA-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 254.31, ALogP 1.95, HBA 3, HBD 3, PSA 74.6, QED 0.68
Compound (SMILES): O=C(O)c1cccc(CC(CCCCS)C(=O)O)c1
InChIKey: NHGYNJPSUMLAJY-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 282.36, ALogP 2.73, HBA 3, HBD 3, PSA 74.6, QED 0.51
Compound (SMILES): O=C(NCc1ccc(O)cc1O)c1ccc(O)cc1O
InChIKey: SIXBAQROJXVKSF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 275.26, ALogP 1.44, HBA 5, HBD 5, PSA 110.02, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1CC(CCCCCS)C(=O)O
InChIKey: MLFBNUWBZSWDEZ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 296.39, ALogP 3.12, HBA 3, HBD 3, PSA 74.6, QED 0.48
Compound (SMILES): O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-HXSHIISNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): Cc1ccc(-c2nc(C(N)=O)c(N)o2)cc1
InChIKey: RSMHDVYJLCPVNY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 217.23, ALogP 1.33, HBA 4, HBD 2, PSA 95.14, QED 0.79
Compound (SMILES): NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1N
InChIKey: DPUNFIBGNOBPIM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.2, ALogP 2.04, HBA 4, HBD 2, PSA 95.14, QED 0.87
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/C=C/c2ccc(N(C)C)cc2)cc1
InChIKey: JGQHLETVKDCCET-NRIIQWGUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I](E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)styrylbenzene from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 318.46, ALogP 5.1, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): Nc1ccc(/C=C/C=C/C=C/c2ccc(NCCF)cc2)cc1
InChIKey: FVHZSWVKULWXON-CRQXNEITSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I](E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)styrylbenzene from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 308.4, ALogP 4.93, HBA 2, HBD 2, PSA 38.05, QED 0.56
Compound (SMILES): CC(=O)N(c1ccc(S(C)(=O)=O)cc1)C(C)c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1
InChIKey: OLDNCOKMXZXSQN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 564.73, ALogP 5.7, HBA 6, HBD 0, PSA 101.48, QED 0.29
Compound (SMILES): Brc1ccc2c(-c3ccncc3)c[nH]c2c1
InChIKey: KLYDZCDPTMADJL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 273.13, ALogP 3.99, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(SC2=C(C(C)C)C(=O)C(=O)c3c2ccc2c3CCCC2(C)C)cc1
InChIKey: FCEPCEYXXOGTDK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 447.6, ALogP 6.18, HBA 4, HBD 1, PSA 63.24, QED 0.57
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(CNC(N)=O)ccc4O)c3O)nc2c1
InChIKey: JCBJULMYEXYZRC-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.51, ALogP 2.4, HBA 7, HBD 9, PSA 248.73, QED 0.11
Compound (SMILES): COc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1
InChIKey: BLVUILRZDGFJPZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.46, ALogP 2.92, HBA 7, HBD 1, PSA 90.24, QED 0.66
Compound (SMILES): CN(Cc1ccccc1)Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: WECSIKINZAPKNB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 502.64, ALogP 3.96, HBA 8, HBD 3, PSA 127.23, QED 0.31
Compound (SMILES): CCc1nc(N)nc(Nc2ccccc2)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: IBOOHESQNJBGPU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.6, ALogP 5.05, HBA 7, HBD 3, PSA 110, QED 0.33
Compound (SMILES): CCc1nc(N)nc(NCc2ccccc2)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: KMLUWVPGJPHDFB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 487.63, ALogP 4.92, HBA 7, HBD 3, PSA 110, QED 0.31
Compound (SMILES): CN(C)Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: RYELYIZUUZHFFJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 426.55, ALogP 2.39, HBA 8, HBD 3, PSA 127.23, QED 0.53
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)CI
InChIKey: PQFPUMUNFLHBGN-RASRKNKNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 569.57, ALogP 7.46, HBA 3, HBD 2, PSA 66.4, QED 0.07
Compound (SMILES): CCc1nc(N)nc(N2CCOCC2)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: NBVDDNWUTHICGY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.6, ALogP 3.14, HBA 8, HBD 2, PSA 110.44, QED 0.55
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)c(F)c1
InChIKey: MMZOMTNDPGKUIA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 399.32, ALogP 5.57, HBA 3, HBD 0, PSA 38.67, QED 0.42
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cccc3F)c2)cc1-c1ncccc1F
InChIKey: LCDOZBPYZHDFGO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): CC(C)(C)[C@H](O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIKey: XKFYPIKUIRIHMW-VQTJNVASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 387.43, ALogP 4.04, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIKey: KFCPOTABOSFYOA-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 344.36, ALogP 3.79, HBA 2, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): O=C(O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIKey: PLORMMYDFRWDDE-GMAHTHKFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.59, ALogP 4.74, HBA 6, HBD 3, PSA 107.7, QED 0.36
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(O)cc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: OUPQTELARLPZBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 453.51, ALogP 3.26, HBA 7, HBD 1, PSA 74.49, QED 0.68
Compound (SMILES): CN(CCO)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIKey: CHZRIUCQCGDOGQ-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 374.39, ALogP 3.15, HBA 3, HBD 2, PSA 64.01, QED 0.86
Compound (SMILES): CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1)C1CCNCC1
InChIKey: XYUMIRJLHXWAGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 413.47, ALogP 3.91, HBA 3, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(C(F)(F)F)nc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: KRGUVGVAIPSTCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 506.5, ALogP 3.97, HBA 7, HBD 0, PSA 67.15, QED 0.44
Compound (SMILES): Cc1cccc(=O)n1CCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIKey: ZHMQRCVCUPPSNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 451.54, ALogP 3.87, HBA 6, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)NCCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIKey: RRNLVYSLHABLSU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 458.57, ALogP 3.79, HBA 5, HBD 2, PSA 73.39, QED 0.63
Compound (SMILES): CC(C)(C)CNC(=O)NCCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIKey: PCPMHRDGGJEPAZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 472.6, ALogP 4.04, HBA 5, HBD 2, PSA 73.39, QED 0.59
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C1(C)C(=O)N(C)c2ccccc21
InChIKey: GCGBTQJHRQVAMC-RSBXMEAJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 551.68, ALogP 3.3, HBA 7, HBD 2, PSA 100.57, QED 0.47
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3c(C(=O)O)cccc32)cc1
InChIKey: ZKJOGORZMFGJAI-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.54, ALogP 5.89, HBA 4, HBD 1, PSA 68.53, QED 0.35
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CCC1CCC(O)CCc1ccccc1
InChIKey: ZGLFHZRPCUXQIP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 375.51, ALogP 3.79, HBA 3, HBD 2, PSA 77.84, QED 0.51
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C=O)ccc32)cc1
InChIKey: SPULLVSMHOMOCO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha activity assessed by A23187-induced arachidonic acid release in human platelet
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 405.54, ALogP 6, HBA 4, HBD 0, PSA 48.3, QED 0.26
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(N)=O)ccc32)cc1
InChIKey: YZCYTZMIWDBOHZ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha activity assessed by A23187-induced arachidonic acid release in human platelet
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 420.55, ALogP 5.29, HBA 4, HBD 1, PSA 74.32, QED 0.38
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)OC)c3cc(C(=O)O)ccc32)cc1
InChIKey: HISKNFWMNKKLHK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha activity assessed by A23187-induced arachidonic acid release in human platelet
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 479.57, ALogP 5.68, HBA 6, HBD 1, PSA 94.83, QED 0.24
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CCC1CCC(O)Cc1cccc(Cl)c1
InChIKey: NGRWIKNLASBEQP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.93, ALogP 4.05, HBA 3, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(O)c1
InChIKey: IIZAOGXLJXSPNY-PKOBYXMFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 377.48, ALogP 3.1, HBA 4, HBD 3, PSA 98.07, QED 0.49
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIKey: PEUBMPVLEUTSNQ-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 372.42, ALogP 3.62, HBA 3, HBD 2, PSA 66.56, QED 0.86
Compound (SMILES): N[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1)C1CC1
InChIKey: FUAKCAYITOKHOL-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 370.4, ALogP 3.37, HBA 3, HBD 2, PSA 66.56, QED 0.87
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: OFJRNBWSFXEHSA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 528.47, ALogP 4.25, HBA 9, HBD 2, PSA 120.03, QED 0.32
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cncc3F)c2)cc1-c1ncccc1F
InChIKey: CVOASAXXOXOGQG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): O=C([C@@H](O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIKey: OLHRLKFUMOQGCV-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 371.38, ALogP 3.41, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2ccc(F)cc2)s1
InChIKey: IWHWHHOQHHCGTQ-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.52, ALogP 3.89, HBA 4, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)O)c3cc(C(=O)O)ccc32)cc1
InChIKey: KXTLZIRJKKLWMK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha activity assessed by A23187-induced arachidonic acid release in human platelet
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 465.55, ALogP 5.59, HBA 5, HBD 2, PSA 105.83, QED 0.3
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)CCc3ccccc3)CC2)cc(C(F)(F)F)n1
InChIKey: GTLZGWIJAYPBBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 491.6, ALogP 4.44, HBA 5, HBD 1, PSA 61.36, QED 0.53
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)Cn2cc(C(=O)OC)c3cc(C(=O)O)ccc32)cc1
InChIKey: NXDZVUAKVFVDSL-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha activity assessed by A23187-induced arachidonic acid release in human platelet
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 523.63, ALogP 6.29, HBA 7, HBD 1, PSA 104.06, QED 0.16
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2cccc(-c3ccccc3)c2)s1
InChIKey: BCBYBNIDJGIOQL-UXMRNZNESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 477.63, ALogP 5.42, HBA 4, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C#N)ccc32)cc1
InChIKey: UOQBANOWINRMAE-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.54, ALogP 6.06, HBA 4, HBD 0, PSA 55.02, QED 0.35
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)Nc3ccccc3)CC2)cc(C(F)(F)F)n1
InChIKey: NUYNDLVLQFHYBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 478.56, ALogP 4.52, HBA 5, HBD 2, PSA 73.39, QED 0.57
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C1(C)C(=O)Nc2ccccc21
InChIKey: TVXXCEMEGNEGDU-TZFCQGSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.66, ALogP 3.27, HBA 7, HBD 3, PSA 109.36, QED 0.43
Compound (SMILES): O=C(O)Cc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: MVNNDFVLSLOTLG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.39, ALogP 4.72, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(F)c2)cc1
InChIKey: CILMWGKYOULOMR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.49, ALogP 3.83, HBA 3, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3cc(C(F)(F)F)ccc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: BLTHFABFQPUZNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.51, ALogP 4.58, HBA 6, HBD 0, PSA 54.26, QED 0.43
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2cccc(F)c2)s1
InChIKey: RMYHMNDSXOKJLR-ZENAZSQFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.52, ALogP 3.89, HBA 4, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2ccc(Cl)cc2)s1
InChIKey: MEGLXJYQFSBUAK-ZENAZSQFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 435.97, ALogP 4.41, HBA 4, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): Cc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)c1
InChIKey: RLMADYPUXGWZSL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 451.54, ALogP 3.87, HBA 6, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CC(C)C1=C(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2C(=O)C1=O
InChIKey: QTXQNOWOARADNP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 336.35, ALogP 3.84, HBA 5, HBD 1, PSA 89.31, QED 0.52
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: SRSAPNTYWCSITR-FCHUYYIVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.5, ALogP 4.71, HBA 3, HBD 2, PSA 77.84, QED 0.54
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)s1
InChIKey: JYZXGURJKNAFPT-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.52, ALogP 4.77, HBA 4, HBD 2, PSA 77.84, QED 0.53
Compound (SMILES): Cc1ccc(NC2=C(C(C)C)C(=O)C(=O)c3c2ccc2c3CCCC2(C)C)cc1
InChIKey: NLTXBOIJJNLCJR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 387.52, ALogP 5.85, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Cc1ccc(NC2=C(C(C)C)C(=O)C(=O)c3ccccc32)cc1
InChIKey: JFLZSYUNGPXQEX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 305.38, ALogP 4.24, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): N#Cc1cccc(C[C@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: GZYGDVPAEYSBBK-VQTJNVASSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 386.49, ALogP 3.27, HBA 4, HBD 2, PSA 101.63, QED 0.54
Compound (SMILES): O=C(O)CCCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: VZBUFASLTRVWLA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 361.44, ALogP 5.5, HBA 3, HBD 2, PSA 58.56, QED 0.53
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3cc(Cl)ccc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: HAQWHYZIBLSPID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human dopamine D2 receptor
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 471.95, ALogP 4.21, HBA 6, HBD 0, PSA 54.26, QED 0.59
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: CCRYLYQFZRTTLY-SBUREZEXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.03, ALogP 5.94, HBA 5, HBD 2, PSA 70.4, QED 0.4
Compound (SMILES): CS(=O)(=O)CC[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: FSXZTYDYWLKOJJ-ZCYQVOJMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 591.15, ALogP 5.35, HBA 7, HBD 2, PSA 104.54, QED 0.31
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(/C=C/C(=O)O)cc1
InChIKey: AKPCUYWXGDJENF-NYYWCZLTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactivation assay
Measurement: EC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 418.44, ALogP 5.85, HBA 4, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)(C)C)c3cc(C(=O)O)ccc32)cc1
InChIKey: YOFIHHQLZJBRDF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha activity assessed by A23187-induced arachidonic acid release in human platelet
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 477.65, ALogP 7.19, HBA 4, HBD 1, PSA 68.53, QED 0.26
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O
InChIKey: PHSRRHGYXQCRPU-CQSZACIVSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli JLD271 harboring LasR expression plasmid pJN105L and lasI-lacZ transcriptional fusion reporter pSC11-L measured after 35 mins by Miller-type beta-galactosidase reporter gene assay
Measurement: EC50 = 110.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 297.4, ALogP 2.52, HBA 4, HBD 1, PSA 72.47, QED 0.36
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: GBMRHPFMWMDHIG-SVBPBHIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 2422 nM (pChEMBL 5.619999885559082)
Descriptors: MW 557.64, ALogP 5.67, HBA 5, HBD 2, PSA 99.06, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2NC(=O)c2cccc3ccccc23)CC1
InChIKey: YJJFMJAXEJFWKZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.43, ALogP 5.91, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cc1cc(C#N)cc(OCc2cccc(Cl)c2)n1
InChIKey: XDGUYOFWWFFLND-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of mGlu5 receptor by FLIPR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 258.71, ALogP 3.49, HBA 3, HBD 0, PSA 45.91, QED 0.85
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccncc3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: BEIBKHNBLYXXAR-DQEYMECFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 480.53, ALogP 5.66, HBA 4, HBD 2, PSA 77.81, QED 0.39
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2nn[nH]n2)c1=O)C(=O)O
InChIKey: GOCKVRMBGMNVKR-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainate from rat GLUK6 expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 281.23, ALogP -3.02, HBA 9, HBD 3, PSA 161.78, QED 0.52
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(CCc2nn[nH]n2)c1=O)C(=O)O
InChIKey: WHALTPSIPNJDNE-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainate from rat GLUK6 expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 295.26, ALogP -2.82, HBA 9, HBD 3, PSA 161.78, QED 0.51
Compound (SMILES): CCc1nc(N)nc(NC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: BNMNPMLXJNONAH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.53, ALogP 3.35, HBA 7, HBD 3, PSA 110, QED 0.55
Compound (SMILES): CCc1nc(N)nc(N(C)C)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: DLZDAXDOMHVHHV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 425.56, ALogP 3.37, HBA 7, HBD 2, PSA 101.21, QED 0.6
Compound (SMILES): CCNc1nc(N)nc(CC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HRQSTGRXKCNECA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.56, ALogP 3.74, HBA 7, HBD 3, PSA 110, QED 0.5
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1
InChIKey: QGRRJJFZKZREIR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human isolated cPLA2-alpha by vesicle assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 421.54, ALogP 5.89, HBA 4, HBD 1, PSA 68.53, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3ccc(C(=O)O)cc32)cc1
InChIKey: YRYOEVQZRFTJRH-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha activity assessed by A23187-induced arachidonic acid release in human platelet
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 421.54, ALogP 5.89, HBA 4, HBD 1, PSA 68.53, QED 0.35
Compound (SMILES): CC(=O)N(O)CCC(c1ccccc1)P(=O)(O)O
InChIKey: DTLBAEVDNCUSMB-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 273.23, ALogP 1.53, HBA 3, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): CCCCCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: GRDYLJWBEXDAIT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 467.64, ALogP 4.84, HBA 7, HBD 3, PSA 123.99, QED 0.34
Compound (SMILES): CCCCCCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: FTRKCNDZGCLIHU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 481.67, ALogP 5.23, HBA 7, HBD 3, PSA 123.99, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(-c3ccco3)c(F)c2)nc1
InChIKey: UKBRPSTXUQSIBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.41, ALogP 4.67, HBA 6, HBD 0, PSA 77.99, QED 0.46
Compound (SMILES): Cc1cc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1cscn1
InChIKey: KHONPSMXBOXBPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 446.5, ALogP 4.71, HBA 7, HBD 0, PSA 77.74, QED 0.44