lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCCCC1
InChIKey: JYWLJOOWUDORAZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 361.87, ALogP 3.73, HBA 2, HBD 2, PSA 65.2, QED 0.81
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 [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 290.32, ALogP 2.55, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): COCCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: UXTZBPROLBKFSY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 391.9, ALogP 3.36, HBA 3, HBD 2, PSA 74.43, QED 0.68
Compound (SMILES): CN(C)C(=O)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: XHJKMZCQRLTHQQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 404.9, ALogP 2.41, HBA 3, HBD 2, PSA 85.51, QED 0.77
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C(C)(C)C
InChIKey: BFUINHKCIJUXBQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 321.81, ALogP 2.81, HBA 2, HBD 2, PSA 65.2, QED 0.91
Compound (SMILES): CN(Cc1ccccn1)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VMMWNYXZXOBARR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.81, ALogP 2.6, HBA 3, HBD 2, PSA 78.09, QED 0.74
Compound (SMILES): CCCN(Cc1ccccc1F)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: HFAXFWWFLBWHEO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 526.81, ALogP 8.42, HBA 4, HBD 1, PSA 28.16, QED 0.3
Compound (SMILES): FC(F)(F)CCN(CCc1ccccc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: DJBNVTCUMQWCCW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 576.82, ALogP 8.86, HBA 4, HBD 1, PSA 28.16, QED 0.26
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 [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 289.33, ALogP 3.15, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): CCN(CCN(C)C)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: XWGZRLMMOAWCPK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 475.8, ALogP 6.25, HBA 5, HBD 1, PSA 31.4, QED 0.49
Compound (SMILES): O=C(NCC(=O)N(CCO)C1CCOC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: FBMOFNBGCSEUMA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 365.82, ALogP 1.16, HBA 4, HBD 3, PSA 94.66, QED 0.72
Compound (SMILES): O=C(NCC(=O)N(CCO)C1CCCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: PMNZEIZAMSPOMZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 377.87, ALogP 2.7, HBA 3, HBD 3, PSA 85.43, QED 0.72
Compound (SMILES): Cc1cc2c(cn1)C1CCC(CC2)N1
InChIKey: DKDFRCLRYPEFNF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Dissociation constant for nicotinic acetylcholine receptor alpha 7 from human neuroblastoma SH-SY5Y cells; n=3
Measurement: Kd = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 188.27, ALogP 2.13, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): CCN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIKey: OJDZJIZHVCYWGT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.76, ALogP 7.1, HBA 4, HBD 1, PSA 28.16, QED 0.48
Compound (SMILES): FC(F)(F)c1nc(Nc2c(Cl)cc(Cl)cc2Cl)sc1CN(CC1CC1)CC1CC1
InChIKey: NZZKWIYCGSZOML-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 484.8, ALogP 7.49, HBA 4, HBD 1, PSA 28.16, QED 0.42
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 [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 177 nM (pChEMBL 6.75)
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 [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.33, ALogP 2.61, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): C=CCN(CC=C)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: BVHGQGWDHWUCSN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 456.75, ALogP 7.04, HBA 4, HBD 1, PSA 28.16, QED 0.43
Compound (SMILES): FC(F)(F)c1nc(Nc2c(Cl)cc(Cl)cc2Cl)sc1CN1CCCC1
InChIKey: LLALAUQQWPEQEQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 430.71, ALogP 6.46, HBA 4, HBD 1, PSA 28.16, QED 0.6
Compound (SMILES): FC(F)(F)CN(Cc1ccccc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: NNTKTHTYJQMKEV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 548.77, ALogP 8.43, HBA 4, HBD 1, PSA 28.16, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CC[C@@H](c3c[nH]c4ccc(F)cc43)CC2)CC1
InChIKey: PXPDZPCPTSKVAX-PUZFROQSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity determined against Serotonin transporter determined by displacement of [3H]paroxetine from rat cortical membranes
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 407.53, ALogP 5.16, HBA 3, HBD 1, PSA 31.5, QED 0.65
Compound (SMILES): NC(CO)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: PYNUGDJHDFXMSD-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 392.89, ALogP 1.64, HBA 4, HBD 4, PSA 111.45, QED 0.57
Compound (SMILES): CCN(Cc1ccccc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: HGXJGAVLYNDTFI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 494.8, ALogP 7.89, HBA 4, HBD 1, PSA 28.16, QED 0.36
Compound (SMILES): CCCN(CCc1ccccc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: FVWCNIKFUOASRR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 522.85, ALogP 8.32, HBA 4, HBD 1, PSA 28.16, QED 0.31
Compound (SMILES): C=CCN(CCC)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: VOENYQMXRKRHHL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 458.76, ALogP 7.26, HBA 4, HBD 1, PSA 28.16, QED 0.42
Compound (SMILES): CCCN(Cc1cccs1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: RPJVLOPLWRKCGC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 514.85, ALogP 8.34, HBA 5, HBD 1, PSA 28.16, QED 0.33
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccnc1
InChIKey: SZQHNTRDOVKERN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 342.79, ALogP 2.61, HBA 3, HBD 2, PSA 78.09, QED 0.76
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)c1ccccn1
InChIKey: URRIPMKPRBGOKX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 342.79, ALogP 2.61, HBA 3, HBD 2, PSA 78.09, QED 0.76
Compound (SMILES): CCOC(=O)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: AFHDVVVJYAJYTO-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 405.88, ALogP 2.89, HBA 4, HBD 2, PSA 91.5, QED 0.69
Compound (SMILES): O=C(NCC(=O)N(CCO)C1CCCCCCCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: NPNLVCHPHIKCNA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.98, ALogP 4.27, HBA 3, HBD 3, PSA 85.43, QED 0.64
Compound (SMILES): N#Cc1cnc(-c2ccc(CN3CCC(n4cnc5ccccc54)CC3)cc2)c(-c2ccccc2)c1
InChIKey: SAMGJCKBKBTGPW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 4397 nM (pChEMBL 5.360000133514404)
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 binding to human growth hormone secretagogue receptor
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 486.32, ALogP 7.07, HBA 4, HBD 1, PSA 58.37, QED 0.4
Compound (SMILES): O=C(NCC(=O)N(CCO)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VYWWADAXEZANEC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 363.85, ALogP 2.31, HBA 3, HBD 3, PSA 85.43, QED 0.74
Compound (SMILES): CCCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: PCAKJQCXBSJSFZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 375.9, ALogP 4.12, HBA 2, HBD 2, PSA 65.2, QED 0.76
Compound (SMILES): O=C(NCC(=O)N(CCO)C1CCS(=O)(=O)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: BGVDKZDGFMUNHF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.91, ALogP 0.95, HBA 5, HBD 3, PSA 119.57, QED 0.63
Compound (SMILES): CN(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: FODMPFHKDYGDII-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 309.75, ALogP 1, HBA 3, HBD 3, PSA 85.43, QED 0.77
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](NCC4COc5ccccc5O4)CC3)c2c1
InChIKey: FIUWSYFTOFHJOS-PNQCFJQRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity determined against Serotonin transporter determined by displacement of [3H]paroxetine from rat cortical membranes
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity determined against Serotonin transporter determined by displacement of [3H]paroxetine from rat cortical membranes
Measurement: Ki = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 416.54, ALogP 5.64, HBA 2, HBD 2, PSA 38.06, QED 0.45
Compound (SMILES): O=C(NCC(=O)N(CCN1CCOCC1)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: IWLKHNNMZIAIGM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.95, ALogP 2.65, HBA 4, HBD 2, PSA 77.67, QED 0.7
Compound (SMILES): NCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: LQAVOJIDWONKIC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.86, ALogP 2.28, HBA 3, HBD 3, PSA 91.22, QED 0.74
Compound (SMILES): O=C(NCC(=O)N(CCO)C1CCCCCCCCCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: HWVAOFRROJWQSJ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 462.03, ALogP 5.05, HBA 3, HBD 3, PSA 85.43, QED 0.56
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 binding to human growth hormone secretagogue receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 7407 nM (pChEMBL 5.130000114440918)
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 binding to human growth hormone secretagogue receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 432.35, ALogP 6.36, HBA 4, HBD 1, PSA 58.37, QED 0.49
Compound (SMILES): CC(C)(C)N(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: SNZFPJKJRMLBIT-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.83, ALogP 2.17, HBA 3, HBD 3, PSA 85.43, QED 0.77
Compound (SMILES): O=C(NCC(=O)N(CCO)Cc1ccccc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: WEIHGSZUJVSYKY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 385.85, ALogP 2.57, HBA 3, HBD 3, PSA 85.43, QED 0.58
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 constant against human Steroid sulfatase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.27, ALogP 4.27, HBA 6, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): CC(CCO)N(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: BLWJSOSTWMPKFJ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 391.9, ALogP 3.09, HBA 3, HBD 3, PSA 85.43, QED 0.68
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 binding to human growth hormone secretagogue receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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 binding to human growth hormone secretagogue receptor
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity determined against Serotonin transporter determined by displacement of [3H]paroxetine from rat cortical membranes
Measurement: Ki = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 416.54, ALogP 5.64, HBA 2, HBD 2, PSA 38.06, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: BYRUPOPHUKCMFY-FICVDOATSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against human steroid sulfatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.94, ALogP 3.32, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: JPZMMVMCEJPMJJ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against human steroid sulfatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.9, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.79
Compound (SMILES): O=C(NCC(=O)N(CCOCCO)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: CJJLACJOOLRGRC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 407.9, ALogP 2.33, HBA 4, HBD 3, PSA 94.66, QED 0.56
Compound (SMILES): N#Cc1cnc(-c2ccc(CNCc3ccc(-c4csnn4)cc3)cc2)c(-c2ccccc2)c1
InChIKey: FWYIMAUKHHHKGK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 459.58, ALogP 6.1, HBA 6, HBD 1, PSA 74.49, QED 0.32
Compound (SMILES): CC(O)(CO)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: ZERIQEVROJRITN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 407.9, ALogP 2.07, HBA 4, HBD 4, PSA 105.66, QED 0.56
Compound (SMILES): O=C(NCC(=O)N(CCO)Cc1cccnc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: NHKFYHFBBFQSJV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 386.84, ALogP 1.97, HBA 4, HBD 3, PSA 98.32, QED 0.58
Compound (SMILES): O=C(NCC(=O)N(CCO)C1CCS(=O)(=O)C1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: RGRNGIVXSITTII-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.88, ALogP 0.56, HBA 5, HBD 3, PSA 119.57, QED 0.64
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 binding to human growth hormone secretagogue receptor
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
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 binding to human growth hormone secretagogue receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 446.33, ALogP 5.69, HBA 4, HBD 1, PSA 75.44, QED 0.53
Compound (SMILES): CCCN(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: LCGJIXQAOVGCBX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.81, ALogP 1.78, HBA 3, HBD 3, PSA 85.43, QED 0.72
Compound (SMILES): O=C(NCC(=O)N(CCOCc1ccccc1)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: SNUGAFGXIZGRAF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.97, ALogP 4.54, HBA 3, HBD 2, PSA 74.43, QED 0.47
Compound (SMILES): O=C(NCC(=O)N(CCO)C1CCSC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: UITABQWQFOECTM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.89, ALogP 1.88, HBA 4, HBD 3, PSA 85.43, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: JWXZISVWQWREHF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against human steroid sulfatase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.48, ALogP 2.15, HBA 6, HBD 1, PSA 102.01, QED 0.83
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: HTDFSJSZLPBKST-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against human steroid sulfatase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428.51, ALogP 2.16, HBA 7, HBD 1, PSA 111.24, QED 0.76
Compound (SMILES): C[N+]1(C)CC2CC(C1)c1cccc(=O)n1C2.[I-]
InChIKey: VLKBCUWKDBHUFH-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 > 100 nM (pChEMBL 7)
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-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
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)OCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: ZPZWYVKJJCXIJH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.93, ALogP 3.75, HBA 3, HBD 2, PSA 74.43, QED 0.7
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 constant against human steroid sulfatase
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
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 constant against human steroid sulfatase
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 402.9, ALogP 2.79, HBA 5, HBD 1, PSA 92.78, QED 0.84
Compound (SMILES): O=C(O)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: DZXVFIZPMIETBX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 377.83, ALogP 2.41, HBA 3, HBD 3, PSA 102.5, QED 0.72
Compound (SMILES): CCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: XUXSSEOXGMXCQS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.87, ALogP 3.73, HBA 2, HBD 2, PSA 65.2, QED 0.82
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 binding to human growth hormone secretagogue receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 binding to human growth hormone secretagogue receptor
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 458.35, ALogP 5.84, HBA 4, HBD 1, PSA 75.44, QED 0.53
Compound (SMILES): COCC(N)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: CYYPRSPUIXHPCS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.91, ALogP 2.3, HBA 4, HBD 3, PSA 100.45, QED 0.63
Compound (SMILES): O=C(NCC(=O)N(CCO)CC1CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VXNFHMZOKAQUOK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.82, ALogP 1.78, HBA 3, HBD 3, PSA 85.43, QED 0.71
Compound (SMILES): C=CCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: UEFUAFGEEXVMSO-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 359.86, ALogP 3.51, HBA 2, HBD 2, PSA 65.2, QED 0.78
Compound (SMILES): COCC(O)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: SPATVCDORUQLRS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.9, ALogP 2.33, HBA 4, HBD 3, PSA 94.66, QED 0.63
Compound (SMILES): O=C(NCC(=O)N(CCO)C1CCCCCCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: RLDSBTVOFPTWRH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 419.95, ALogP 3.88, HBA 3, HBD 3, PSA 85.43, QED 0.66
Compound (SMILES): O=C(NCC(=O)N(CCO)C1CCCCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: KGUMFSYEDHFVOC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.9, ALogP 3.09, HBA 3, HBD 3, PSA 85.43, QED 0.66
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(-c2ccc(C3CCCCC3)cc2)cs1
InChIKey: PIVZYWJQNLNVKU-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of Matrix metalloprotease-12
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 398.57, ALogP 4.52, HBA 4, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(C)CN(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: MOBDUICREOHGRU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 351.83, ALogP 2.03, HBA 3, HBD 3, PSA 85.43, QED 0.71
Compound (SMILES): NCCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: LWVXVEWZTQIPBN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.89, ALogP 2.67, HBA 3, HBD 3, PSA 91.22, QED 0.69
Compound (SMILES): O=C(NCC(=O)N(CCCCO)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: CQTAZRQJFVKCHX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 391.9, ALogP 3.09, HBA 3, HBD 3, PSA 85.43, QED 0.6
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 constant against human steroid sulfatase
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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 binding to human growth hormone secretagogue receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.46, ALogP 4.76, HBA 5, HBD 1, PSA 67.6, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3cccc(Cl)c3)noc2C)cc1
InChIKey: FYTIGCLUNXYXKJ-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 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 383.88, ALogP 5.4, HBA 4, HBD 1, PSA 58.37, QED 0.62
Compound (SMILES): CC(O)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: XAXNFMSEGUTPQS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 377.87, ALogP 2.7, HBA 3, HBD 3, PSA 85.43, QED 0.72
Compound (SMILES): N#CCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: COLMWAWAPQIMQM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.83, ALogP 2.85, HBA 3, HBD 2, PSA 88.99, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccccc2Cl)CC1
InChIKey: WXCDIASCNDAQHQ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against human steroid sulfatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.9, ALogP 2.79, HBA 5, HBD 1, PSA 92.78, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)Cc2ccccc2)CC1
InChIKey: MFTNKCDTXGMFBV-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against human steroid sulfatase
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 382.48, ALogP 2.28, HBA 5, HBD 1, PSA 92.78, QED 0.86
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: FIHJPLGXFTWHLZ-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 binding to human growth hormone secretagogue receptor
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 472.37, ALogP 6.23, HBA 4, HBD 1, PSA 75.44, QED 0.49
Compound (SMILES): O=C(NCC(=O)N(CCO)C1CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: LHERZKOQWRLTBM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.79, ALogP 1.53, HBA 3, HBD 3, PSA 85.43, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: WOXXKKKYVYFNLL-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against human steroid sulfatase
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 402.9, ALogP 2.79, HBA 5, HBD 1, PSA 92.78, QED 0.84
Compound (SMILES): N#CCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: GYKYAGUCUJTWAN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.86, ALogP 3.24, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): O=C(NCC(=O)N(CCO)C1CCCCCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: LQYHYIICJPEAGC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.93, ALogP 3.48, HBA 3, HBD 3, PSA 85.43, QED 0.69
Compound (SMILES): O=C(NCC(=O)N(CCO)C1CCc2ccccc21)c1cc2cc(Cl)ccc2[nH]1
InChIKey: DCXVGEYRPVWNSA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 411.89, ALogP 3.06, HBA 3, HBD 3, PSA 85.43, QED 0.58
Compound (SMILES): Cc1ccc2[nH]c(C3CCN(Cc4ccc(-c5ncc(C#N)cc5-c5ccccc5)cc4)CC3)nc2c1
InChIKey: KOJPWIUIKNIADX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 2874 nM (pChEMBL 5.539999961853027)
Descriptors: MW 483.62, ALogP 6.85, HBA 4, HBD 1, PSA 68.6, QED 0.3
Compound (SMILES): CC1CCC(OC(=O)NC(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)cs2)CC1
InChIKey: FJPIVKCTLWDBJM-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of Matrix metalloprotease-12
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.44, ALogP 5.76, HBA 5, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): CC(C)N(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: LJZUKMRCWDCHNC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 337.81, ALogP 1.78, HBA 3, HBD 3, PSA 85.43, QED 0.75
Compound (SMILES): CC(C)(O)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: LZVJXRVRIMWUDL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.9, ALogP 3.09, HBA 3, HBD 3, PSA 85.43, QED 0.71
Compound (SMILES): NC(=O)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: AYOIBOUNEUHUSD-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 376.84, ALogP 1.81, HBA 3, HBD 3, PSA 108.29, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)Cc2cc(Cl)cc(Cl)c2)CC1
InChIKey: GYGKTZLVXTZHRV-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against human steroid sulfatase
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 451.37, ALogP 3.59, HBA 5, HBD 1, PSA 92.78, QED 0.76
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: PHTQJEOSGCXNBC-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of Matrix metalloprotease-12
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.52, ALogP 4.14, HBA 4, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(NCC(=O)N(CCCO)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: MDRNOVDGULEHLR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 377.87, ALogP 2.7, HBA 3, HBD 3, PSA 85.43, QED 0.69
Compound (SMILES): CN(C)CCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: FNXYWQOOJIZCAX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.94, ALogP 3.27, HBA 3, HBD 2, PSA 68.44, QED 0.71
Compound (SMILES): O=C(NCC(=O)N(CCO)Cc1ncc[nH]1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: DIGXBLQNCSZLKK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 375.82, ALogP 1.3, HBA 4, HBD 4, PSA 114.11, QED 0.5
Compound (SMILES): O=C(NCC(=O)N(C(CO)CO)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: ARRQFKSYXJNLSZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 393.87, ALogP 1.68, HBA 4, HBD 4, PSA 105.66, QED 0.57
Compound (SMILES): N#Cc1cnc(-c2ccc(CN3CCC(c4nc5ccccc5[nH]4)CC3)cc2)c(-c2ccccc2)c1
InChIKey: ORBNIMIXUBKTHN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 1471 nM (pChEMBL 5.829999923706055)
Descriptors: MW 469.59, ALogP 6.54, HBA 4, HBD 1, PSA 68.6, QED 0.32
Compound (SMILES): O=C(NCC(=O)N(CC(O)CO)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: BCDNMRLVUZRHTD-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 393.87, ALogP 1.68, HBA 4, HBD 4, PSA 105.66, QED 0.57
Compound (SMILES): O=C(NCC(=O)N(CCOc1ccccc1)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: MBFRTDULRWUYGX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.94, ALogP 4.4, HBA 3, HBD 2, PSA 74.43, QED 0.55
Compound (SMILES): O=C(NCC(=O)N(CCO)CC1CCCO1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: TYWTUDUHDVYKTA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 379.84, ALogP 1.55, HBA 4, HBD 3, PSA 94.66, QED 0.68
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 constant against human steroid sulfatase
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
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: Binding affinity to displace [125I]ghrelin from cloned human GHS-R expressed in CHO-K cells was determined (Kd of ghrelin is 0.4 nM)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 binding to human growth hormone secretagogue receptor
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
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 binding to human growth hormone secretagogue receptor
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.33, ALogP 5.93, HBA 5, HBD 1, PSA 82.16, QED 0.51
Compound (SMILES): O=C(NCC(=O)N(CCO)C1CCOCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: CVZZOOSUDMTYKW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.84, ALogP 1.55, HBA 4, HBD 3, PSA 94.66, QED 0.71
Compound (SMILES): O=C(NCC(=O)N(CCO)Cc1ccco1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: LNWSHSVPWJWYDQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.81, ALogP 2.17, HBA 4, HBD 3, PSA 98.57, QED 0.59
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 constant against human steroid sulfatase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 437.35, ALogP 3.45, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): COCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: GPQJDEDSDGGZRT-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 377.87, ALogP 2.97, HBA 3, HBD 2, PSA 74.43, QED 0.78