lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(CCc4ccccc4O)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: LCTPYBMXFFKMHG-SSIUDZLZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 696.83, ALogP 5, HBA 11, HBD 2, PSA 154.89, QED 0.21
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: TYCAMUVZQFDBSO-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.27, ALogP 2.93, HBA 4, HBD 0, PSA 80.52, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(Cc1ccccc1OC(C)(C)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: HIPJZUFYVANNKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.97, ALogP 6.13, HBA 5, HBD 1, PSA 77.76, QED 0.34
Compound (SMILES): CCC(Oc1ccccc1Cc1c(C)n(C(=O)c2ccc(OC)cc2)c2ccc(OC(F)(F)F)cc12)C(=O)O
InChIKey: CHGUIFODGMMMKV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 541.52, ALogP 6.38, HBA 6, HBD 1, PSA 86.99, QED 0.26
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: GOCDLKCFBOWAOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 338.43, ALogP 3.26, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): CN1CC=C(c2cn(S(=O)(=O)c3ccccc3Cl)c3ccccc23)CC1
InChIKey: KNVNOBDURNSPNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 386.9, ALogP 4.25, HBA 4, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): CN1CC=C(c2cn(S(=O)(=O)c3ccccc3F)c3ccccc23)CC1
InChIKey: RGWXVGTYAZAAQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 370.45, ALogP 3.74, HBA 4, HBD 0, PSA 42.31, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: WJCGMHIIDQGXLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human cloned Dopamine receptor D2 stably expressed in CHO-K1 cells using [3H]spiperone
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 372.88, ALogP 3.91, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3cc4c(cc32)OCO4)cc1
InChIKey: RIPUIEGVRLGBBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 397.46, ALogP 2.57, HBA 7, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): COc1ccccc1CCC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12
InChIKey: PONBLPYWMWJWIG-BQXCMVMISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 710.86, ALogP 5.31, HBA 11, HBD 1, PSA 143.89, QED 0.2
Compound (SMILES): CCOc1ccccc1CCC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12
InChIKey: MZPQGOIXQXDYFW-QKKMZPQZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 724.89, ALogP 5.7, HBA 11, HBD 1, PSA 143.89, QED 0.18
Compound (SMILES): O=C1[C@@H]2C3CCC(C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: LEOQRHVIGGSPFU-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 354.28, ALogP 3.15, HBA 4, HBD 0, PSA 80.52, QED 0.46
Compound (SMILES): COc1cccc(CCC2(O)C(C)=C[C@@H](OC(C)=O)[C@@]3(C)C2CC[C@]2(C)C3[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3([C@@H](C)OC(C)=O)COCC=CC23)c1
InChIKey: QIMSYTQOSRVYJQ-BQXCMVMISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 710.86, ALogP 5.31, HBA 11, HBD 1, PSA 143.89, QED 0.2
Compound (SMILES): COc1ccc2c(c1)c(Cc1cccc(OC(C)(C)C(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: NJQKVYQTUIWJEQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 491.97, ALogP 6.13, HBA 5, HBD 1, PSA 77.76, QED 0.34
Compound (SMILES): CN1CC=C(c2cn(S(=O)(=O)c3cccc(Cl)c3)c3ccccc23)CC1
InChIKey: FPRZVIQCJRSZQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 386.9, ALogP 4.25, HBA 4, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3ccccc3OC(C)(C)C(=O)O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: SGUDWIZALUVLKT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 541.52, ALogP 6.38, HBA 6, HBD 1, PSA 86.99, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1F)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: WIXPGFSAQJCJED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human cloned Dopamine receptor D2 stably expressed in CHO-K1 cells using [3H]spiperone
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 356.42, ALogP 3.39, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): C=C1C[C@@]2(O)C3CC[C@]4(C)C([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COC(=O)C=CC45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)C2(C(=O)OC)O[C@H]12
InChIKey: VKDXHXWBOARFPD-MDAQDJAWSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 788.84, ALogP 2.45, HBA 16, HBD 1, PSA 216.86, QED 0.17
Compound (SMILES): Nc1ncnc2nn3ccccc3c12
InChIKey: QKLKMSSJIUYOIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR by using [gamma-33P]-ATP as radioligand in pH 7.5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 185.19, ALogP 0.86, HBA 5, HBD 1, PSA 69.1, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1ccc2ccccc2c1
InChIKey: XJFRLONNOVLEKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 418.52, ALogP 4.42, HBA 5, HBD 1, PSA 60.33, QED 0.53
Compound (SMILES): C=C(C[C@]1(O)C(C)=C[C@@H](OC(C)=O)[C@]2(C)C3[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4([C@@H](C)OC(C)=O)COCC=CC4[C@]3(C)CCC21)c1ccccc1
InChIKey: KTLGTZSYLYAMTB-OJCSKBNASA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 692.85, ALogP 5.77, HBA 10, HBD 1, PSA 134.66, QED 0.2
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(C[C@H](C)c4ccccc4)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: UKNNQLGILHBDHW-PJGDZDAUSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 694.86, ALogP 5.86, HBA 10, HBD 1, PSA 134.66, QED 0.2
Compound (SMILES): COc1ccc2c(c1)c(Cc1cccc(C(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XPUQBKVFRAHDME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 433.89, ALogP 5.59, HBA 4, HBD 1, PSA 68.53, QED 0.45
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3cccc(OC(C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: OFCWBJAYEIROGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): CN1CC=C(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: MGOGWDKJDBVEDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 370.45, ALogP 3.74, HBA 4, HBD 0, PSA 42.31, QED 0.71
Compound (SMILES): Fc1ccc(Nc2ncnc3nn4ccccc4c23)cc1Cl
InChIKey: KHIJZOQIPUVEBP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR by using [gamma-33P]-ATP as radioligand in pH 7.5
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.72, ALogP 3.81, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3ccccc32)cc1
InChIKey: VGOOFUGEHCADCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against human cloned 5-hydroxytryptamine 7 receptor stably expressed in CHO cells using [3H]LSD
Measurement: Ki = 1555 nM (pChEMBL 5.809999942779541)
Descriptors: MW 353.45, ALogP 2.84, HBA 5, HBD 2, PSA 77.12, QED 0.71
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc(O)c2ncccc12
InChIKey: YCOJBJWTQPSPNW-PDPWUNHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 306.32, ALogP 2.25, HBA 4, HBD 1, PSA 70.5, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CC[C@H](c3c[nH]c4ccc(F)cc43)CC2)CC1
InChIKey: PXPDZPCPTSKVAX-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 407.53, ALogP 5.16, HBA 3, HBD 1, PSA 31.5, QED 0.65
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: HEIBYCPYZHPPQW-HEHVEWEESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 334.33, ALogP 3.06, HBA 4, HBD 0, PSA 80.52, QED 0.37
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6c5OCCO6)CC4)CC3)c2c1
InChIKey: PFKURRJZRJYVCG-PUZFROQSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 435.54, ALogP 4.93, HBA 4, HBD 1, PSA 40.73, QED 0.63
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AOAZPUWLTLFVEI-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 1746 nM (pChEMBL 5.760000228881836)
Descriptors: MW 375.27, ALogP 4.04, HBA 2, HBD 0, PSA 37.38, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1cc(C2=CCNCC2)c2cc(F)ccc21
InChIKey: VZKZWLBHHVMCSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 374.41, ALogP 3.53, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3CCNCC3)c3cc(F)ccc32)cc1
InChIKey: CMSVYWBZMAWHQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 373.45, ALogP 3.07, HBA 5, HBD 2, PSA 77.12, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(Cc1cccc(OCC(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CZMXEBXOLTWIEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 463.92, ALogP 5.35, HBA 5, HBD 1, PSA 77.76, QED 0.4
Compound (SMILES): CCC(Oc1cccc(Cc2c(C)n(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(=O)O
InChIKey: XTHHGKZVXMNJNA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 541.52, ALogP 6.38, HBA 6, HBD 1, PSA 86.99, QED 0.26
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: YBLZXUZBJJSUKZ-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 308.16, ALogP 3.3, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CCCC(Oc1cccc(Cc2c(C)n(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(=O)O
InChIKey: UNNWWBCMUJHNAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.55, ALogP 6.77, HBA 6, HBD 1, PSA 86.99, QED 0.23
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1cc(C2=CCNCC2)c2cc(F)ccc21
InChIKey: MGZWJJZZEXMBMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.48, ALogP 4.55, HBA 4, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): O=C1[C@@H]2C3CCC(C3)[C@@H]2C(=O)N1c1ccc2ccccc2c1
InChIKey: PKGRGIOXIVSKAR-KZNFOHLHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 291.35, ALogP 3.38, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: KQEVIRDFQKXDCH-FNSGDYKBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 284.27, ALogP 1.91, HBA 4, HBD 0, PSA 80.52, QED 0.36
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc(Br)c(C(F)(F)F)c1
InChIKey: RVEYONYTXWBBNX-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 386.17, ALogP 3.78, HBA 2, HBD 0, PSA 37.38, QED 0.54
Compound (SMILES): Cc1cc(N2C(=O)[C@@H]3C4C=CC(C4)[C@@H]3C2=O)ccc1Br
InChIKey: OKWADUGBVLWSTN-SUBVLCJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 332.2, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(Cc1ccccc1OC(C)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XICCHOADKSBRIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 477.94, ALogP 5.74, HBA 5, HBD 1, PSA 77.76, QED 0.37
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc2cccnc2c1
InChIKey: OCPHXKBVXMHLTL-AACMRGSTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 290.32, ALogP 2.55, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc2ccccc2c1
InChIKey: IWEYLRTVUSIJEN-KZNFOHLHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.33, ALogP 3.15, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1
InChIKey: NYINCMQJDVVGCO-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 291.71, ALogP 2.79, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3C4C=CC(C4)[C@@H]3C2=O)cc1C
InChIKey: UUYUSNTYGICKSX-VWSDQGQDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 2014 nM (pChEMBL 5.699999809265137)
Descriptors: MW 267.33, ALogP 2.61, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CC[C@@H](c3c[nH]c4ccc(F)cc43)CC2)CC1
InChIKey: PXPDZPCPTSKVAX-PUZFROQSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.53, ALogP 5.16, HBA 3, HBD 1, PSA 31.5, QED 0.65
Compound (SMILES): N#Cc1cnc(-c2ccc(CN3CCC(n4cnc5ccccc54)CC3)cc2)c(-c2ccccc2)c1
InChIKey: SAMGJCKBKBTGPW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.59, ALogP 6.47, HBA 5, HBD 0, PSA 57.74, QED 0.3
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(C(F)(F)F)c1
InChIKey: BYHRMZWNLLKYIT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.32, ALogP 7.07, HBA 4, HBD 1, PSA 58.37, QED 0.4
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](NCC4COc5ccccc5O4)CC3)c2c1
InChIKey: FIUWSYFTOFHJOS-PNQCFJQRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 380.46, ALogP 4.76, HBA 3, HBD 2, PSA 46.28, QED 0.69
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c2c1
InChIKey: DOLPIUHNWIPHSB-PUZFROQSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.54, ALogP 5.64, HBA 2, HBD 2, PSA 38.06, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: LRYCSDGXHOCIJE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.88, ALogP 5.4, HBA 4, HBD 1, PSA 58.37, QED 0.62
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(Cc2ccc(-c3ncc(C#N)cc3-c3ccccc3)cc2)CC1
InChIKey: BGGPIZRMKSCDID-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.62, ALogP 6.78, HBA 5, HBD 0, PSA 57.74, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(C)c1
InChIKey: SISZKKJQBDYWFW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 432.35, ALogP 6.36, HBA 4, HBD 1, PSA 58.37, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)CC1
InChIKey: CFXTWGZJLHATNP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against human steroid sulfatase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 522.27, ALogP 4.27, HBA 6, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3Br)noc2C)cc1
InChIKey: READTQIADXFRBI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.33, ALogP 5.51, HBA 4, HBD 1, PSA 58.37, QED 0.56
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1CC1c2ccccc2CCN1C
InChIKey: JDWTZBFJMIQXFA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.43, ALogP 6.98, HBA 4, HBD 1, PSA 58.37, QED 0.32
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c2c1
InChIKey: DOLPIUHNWIPHSB-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.
Measurement: Ki = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 416.54, ALogP 5.64, HBA 2, HBD 2, PSA 38.06, QED 0.45
Compound (SMILES): N#Cc1cnc(-c2ccc(CNCc3ccc(-c4csnn4)cc3)cc2)c(-c2ccccc2)c1
InChIKey: FWYIMAUKHHHKGK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.58, ALogP 6.1, HBA 6, HBD 1, PSA 74.49, QED 0.32
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3[N+](=O)[O-])noc2C)cc1
InChIKey: HOVHCAVTBXDSSR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 394.43, ALogP 4.66, HBA 6, HBD 1, PSA 101.51, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccccc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
InChIKey: DWCNFYBJDZAVBS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.33, ALogP 5.69, HBA 4, HBD 1, PSA 75.44, QED 0.53
Compound (SMILES): C[N+]1(C)CC2CC(C1)c1cccc(=O)n1C2.[I-]
InChIKey: VLKBCUWKDBHUFH-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 219.31, ALogP 1.04, HBA 2, HBD 0, PSA 22, QED 0.6
Compound (SMILES): N#Cc1cnc(-c2ccc(CN3CCC(c4nc5cc(F)ccc5[nH]4)CC3)cc2)c(-c2ccccc2)c1
InChIKey: LMOLFVPLNKPSKR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.58, ALogP 6.68, HBA 4, HBD 1, PSA 68.6, QED 0.3
Compound (SMILES): C[C@@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: NYYTUEOWARPYTL-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.86, ALogP 5.3, HBA 5, HBD 1, PSA 74.22, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: NTYSFPBQYUYKAR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against human steroid sulfatase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 403.89, ALogP 2.29, HBA 5, HBD 1, PSA 96.02, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: DIJQHEMWUSZZFS-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against human steroid sulfatase
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 402.9, ALogP 2.79, HBA 5, HBD 1, PSA 92.78, QED 0.84
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3-c3ccccc3)noc2C)cc1
InChIKey: SHENWHNZEBMYCR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.53, ALogP 6.42, HBA 4, HBD 1, PSA 58.37, QED 0.37
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1C(=O)N1CCCCC1
InChIKey: IDHHZMGUOIBISX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 458.35, ALogP 5.84, HBA 4, HBD 1, PSA 75.44, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: ZNKWCSOZOMTXLO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against human steroid sulfatase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 504.45, ALogP 4.18, HBA 5, HBD 1, PSA 92.78, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3OC)noc2C)cc1
InChIKey: HMSGJJOQOSKYFD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 379.46, ALogP 4.76, HBA 5, HBD 1, PSA 67.6, QED 0.64
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: FIHJPLGXFTWHLZ-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.92, ALogP 6.29, HBA 5, HBD 1, PSA 74.22, QED 0.36
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1C(=O)N1CCCCCC1
InChIKey: ODLASSFTHORNDH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 472.37, ALogP 6.23, HBA 4, HBD 1, PSA 75.44, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c(C3CCN(Cc4ccc(-c5ncc(C#N)cc5-c5ccccc5)cc4)CC3)nc2c1
InChIKey: KOJPWIUIKNIADX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.62, ALogP 6.85, HBA 4, HBD 1, PSA 68.6, QED 0.3
Compound (SMILES): N#Cc1cnc(-c2ccc(CN3CCC(c4nc5ccccc5[nH]4)CC3)cc2)c(-c2ccccc2)c1
InChIKey: ORBNIMIXUBKTHN-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.59, ALogP 6.54, HBA 4, HBD 1, PSA 68.6, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIKey: HFPSHBJXWIRRPK-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against human steroid sulfatase expressed in CHO cells
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 437.35, ALogP 3.45, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIKey: FGKZJFXNJFFZOB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 418.32, ALogP 6.06, HBA 4, HBD 1, PSA 58.37, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: UDDOZWWBHVIGDS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 349.43, ALogP 4.75, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3ccc(Cl)cc3)noc2C)cc1
InChIKey: NNEBKUPDLLVTBN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 383.88, ALogP 5.4, HBA 4, HBD 1, PSA 58.37, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(C#N)c1
InChIKey: GWEBOFPSHHTDEC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.33, ALogP 5.93, HBA 5, HBD 1, PSA 82.16, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: NRNYPDPMFJKXLF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against human steroid sulfatase expressed in CHO cells
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.35, ALogP 3.45, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6c5OCCO6)CC4)CC3)c2c1
InChIKey: PFKURRJZRJYVCG-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 435.54, ALogP 4.93, HBA 4, HBD 1, PSA 40.73, QED 0.63
Compound (SMILES): c1ccc(-c2cc(-c3nn[nH]n3)cnc2-c2ccc(CN3CCC(c4nc5ccccc5[nH]4)CC3)cc2)cc1
InChIKey: HYOQFFBLOLYSDU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.62, ALogP 5.85, HBA 6, HBD 2, PSA 99.27, QED 0.29
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2OCCCO2)c(C)c1
InChIKey: ACMBMSHNTWGGSL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.47, ALogP 6.75, HBA 6, HBD 1, PSA 76.83, QED 0.33
Compound (SMILES): Cc1ccc(COC(=O)NC(=O)c2cc(-c3ccc(-c4ccccc4O)cc3)cs2)cc1
InChIKey: ZRYWWVOWAKCPRO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.52, ALogP 6.16, HBA 5, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cc(C)no2)c1=O
InChIKey: GEZSSSVQIGDDMR-XJDOXCRVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 527.6, ALogP 2.56, HBA 10, HBD 3, PSA 156.42, QED 0.28
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@@H](NCCOc4cccc5[nH]ccc45)CC3)c2c1
InChIKey: LSKXJEHUQFPEHI-MAEOIBBWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 391.49, ALogP 5.48, HBA 2, HBD 3, PSA 52.84, QED 0.38
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)nc1O
InChIKey: RJPLOWNWNWVHLW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 533.68, ALogP 6.61, HBA 7, HBD 2, PSA 87.3, QED 0.24
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCOCC1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: ZFUKMGBZRXETJQ-KKFHFHRHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 576.66, ALogP 0.2, HBA 13, HBD 4, PSA 193.81, QED 0.24
Compound (SMILES): c1ccc(-c2cc(-c3nn[nH]n3)cnc2-c2ccc(CN3CCC(n4cnc5ccccc54)CC3)cc2)cc1
InChIKey: BUDCDMBOPKDELH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.62, ALogP 5.78, HBA 7, HBD 1, PSA 88.41, QED 0.3
Compound (SMILES): CCCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIKey: SWDZLOFGNHDGGH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 432.35, ALogP 6.45, HBA 4, HBD 1, PSA 58.37, QED 0.47
Compound (SMILES): CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(=O)O)NC(C)=O)c1=O
InChIKey: XWTJWAAMOCNKHH-ACRUOGEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 588.64, ALogP 1.18, HBA 9, HBD 5, PSA 200.97, QED 0.19
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](NCCOc4cccc5[nH]ccc45)CC3)c2c1
InChIKey: LSKXJEHUQFPEHI-SAABIXHNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 391.49, ALogP 5.48, HBA 2, HBD 3, PSA 52.84, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCCC1)c1c(-c2c(Cl)cccc2Cl)noc1CCC1OCCCO1
InChIKey: UXFUTVDCUMBKIO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 558.46, ALogP 6.22, HBA 6, HBD 1, PSA 93.9, QED 0.37
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2ccon2)c1=O
InChIKey: QLHDEYZCVHOGEF-OYKVQYDMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 513.58, ALogP 2.26, HBA 10, HBD 3, PSA 156.42, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN(C)C)n1ccnc(NCc2nonc2C)c1=O
InChIKey: XIMSCIZHMWOJHC-CFMCSPIPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 478.51, ALogP -0.86, HBA 12, HBD 4, PSA 184.58, QED 0.25
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1
InChIKey: YYFLDZZDOUDZQM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.64, ALogP 7.46, HBA 5, HBD 1, PSA 54.18, QED 0.26
Compound (SMILES): CCc1cc(N(CC)CC)ccc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
InChIKey: WJVRDNKNCJMNLW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 446.38, ALogP 6.62, HBA 4, HBD 1, PSA 58.37, QED 0.44
Compound (SMILES): COc1ccccc1OCCN[C@H]1CC[C@@H](c2c[nH]c3ccc(F)cc32)CC1
InChIKey: VBRHXFSHZGCBJG-MAEOIBBWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 382.48, ALogP 5.01, HBA 3, HBD 2, PSA 46.28, QED 0.56
Compound (SMILES): CCN(CCO)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIKey: IZZRMCWLXAQLQJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 434.32, ALogP 5.03, HBA 5, HBD 2, PSA 78.6, QED 0.55
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N
InChIKey: PZUJQWHTIRWCID-HXUWFJFHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.93, ALogP 4.72, HBA 4, HBD 2, PSA 65.28, QED 0.57
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@@H](NCC4COc5ccccc5O4)CC3)c2c1
InChIKey: FIUWSYFTOFHJOS-VDYVPVQGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 380.46, ALogP 4.76, HBA 3, HBD 2, PSA 46.28, QED 0.69
Compound (SMILES): COc1ccc(-c2csc(C(=O)NCCN3CCOCC3)c2)cc1
InChIKey: VWGKXDUPRHRCAO-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of Matrix metalloprotease-12 in presence of 5 nM acetohydroximate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 346.45, ALogP 2.49, HBA 5, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): Cc1ccc(COC(=O)NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIKey: LYWORXBHRXQZHC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 427.53, ALogP 6.46, HBA 4, HBD 1, PSA 55.4, QED 0.4
Compound (SMILES): c1ccc(-c2cc(-c3nn[nH]n3)cnc2-c2ccc(CNCc3ccc(-c4csnn4)cc3)cc2)cc1
InChIKey: IDOMNVMCTSOYEU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.61, ALogP 5.4, HBA 8, HBD 2, PSA 105.16, QED 0.29
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(OC)c1
InChIKey: WCVNBWJWDXKVSX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 448.35, ALogP 6.06, HBA 5, HBD 1, PSA 67.6, QED 0.48
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2ccc(-c3cc4ccccc4nc3-c3ccccc3)cc2)CC1
InChIKey: CGWOEOXQHIMZEQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.64, ALogP 7.46, HBA 5, HBD 1, PSA 54.18, QED 0.26
Compound (SMILES): COc1ccccc1OCCN[C@H]1CC[C@H](c2c[nH]c3ccc(F)cc32)CC1
InChIKey: VBRHXFSHZGCBJG-SAABIXHNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 382.48, ALogP 5.01, HBA 3, HBD 2, PSA 46.28, QED 0.56
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(Cc2ccc(-c3ncc(-c4nn[nH]n4)cc3-c3ccccc3)cc2)CC1
InChIKey: ZUHYQEOCWOQRFV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.65, ALogP 6.09, HBA 7, HBD 1, PSA 88.41, QED 0.28
Compound (SMILES): Cn1nnnc1-c1cnc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1
InChIKey: MAIWERCSNSCGHS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 542.65, ALogP 5.09, HBA 8, HBD 1, PSA 97.52, QED 0.32
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1C(=O)NCc1ccccc1
InChIKey: UTPKSPZCLBYZIP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 480.35, ALogP 6.14, HBA 4, HBD 2, PSA 84.23, QED 0.35
Compound (SMILES): O=C(O)C1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: RPDQRDHGKSEOQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 460.83, ALogP 4.91, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): Fc1ccc2[nH]c(C3CCN(Cc4ccc(-c5ncc(-c6nn[nH]n6)cc5-c5ccccc5)cc4)CC3)nc2c1
InChIKey: PLIPTRZNWFRKNU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.61, ALogP 5.99, HBA 6, HBD 2, PSA 99.27, QED 0.27
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: INOXYKYUGVSEAJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 524.36, ALogP 5.87, HBA 6, HBD 2, PSA 102.69, QED 0.33