lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1CCC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)N1
InChIKey: WJCYDCXDOISJPQ-PSWAGMNNSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 340.47, ALogP 5.41, HBA 2, HBD 1, PSA 24.39, QED 0.66
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: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 1 nM (pChEMBL 9)
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 inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 1 nM (pChEMBL 9)
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: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 1 nM (pChEMBL 9)
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: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 788.84, ALogP 2.45, HBA 16, HBD 1, PSA 216.86, QED 0.17
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)COCC=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: MFXYLISNUGVFGR-NPOLIDLOSA-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
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 774.86, ALogP 2.93, HBA 15, HBD 1, PSA 199.79, QED 0.17
Compound (SMILES): COC(=O)C12O[C@@H]1C(=O)CC1(O)C3CC[C@]4(C)C([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=CC45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C
InChIKey: XWTVJVHOWQYDJX-VPNHBUIASA-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
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 776.83, ALogP 1.94, HBA 16, HBD 1, PSA 216.86, QED 0.17
Compound (SMILES): Nc1ncnc2nn3ccccc3c12
InChIKey: QKLKMSSJIUYOIB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against ErbB-2 protein tyrosine kinase 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: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 418.52, ALogP 4.42, HBA 5, HBD 1, PSA 60.33, QED 0.53
Compound (SMILES): CCCCS(=O)(=O)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: PNPHMMKQJMFTAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 318.44, ALogP 3, HBA 4, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2=CCNCC2)c2cc(F)ccc21
InChIKey: NUUVOLYIPWHLCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 356.42, ALogP 3.39, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1C(C(=O)O)[C@@H]1CO
InChIKey: CQOQGFPPQJNODN-UOFNXBMGSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Dissociation constant of radiolabeled compound against recombinant human Metabotropic glutamate receptor 8
Measurement: Kd = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 189.17, ALogP -1.66, HBA 4, HBD 4, PSA 120.85, QED 0.42
Compound (SMILES): COc1ccc(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)cc1
InChIKey: UEZSOFRLSYMBSH-BQXCMVMISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 710.86, ALogP 5.31, HBA 11, HBD 1, PSA 143.89, QED 0.2
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(C(C)Cc4ccccc4)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: FDYDWXVYJYKAKH-ASMVDBQPSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 694.86, ALogP 5.54, HBA 10, HBD 1, PSA 134.66, QED 0.21
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: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 694.86, ALogP 5.86, HBA 10, HBD 1, PSA 134.66, QED 0.2
Compound (SMILES): COc1ccc2c(c1)c(Cc1ccc(OC(C)(C)C(=O)O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GWYAJCNLNHXXBS-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 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 491.97, ALogP 6.13, HBA 5, HBD 1, PSA 77.76, QED 0.34
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 inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): Nc1cccc(N2C(=O)N(c3cccc(N)c3)[C@@H](Cc3ccccc3)[C@@H](O)[C@@H]2CCc2ccccc2)c1
InChIKey: XJGRVKTYVLYWKE-DTXPUJKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 492.62, ALogP 5.27, HBA 4, HBD 3, PSA 95.82, QED 0.31
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: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against ErbB-2 protein tyrosine kinase by using [gamma-33P]-ATP as radioligand in pH 7.5
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.45, ALogP 2.84, HBA 5, HBD 2, PSA 77.12, QED 0.71
Compound (SMILES): COc1ccc(CCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1
InChIKey: LZDDSCGGRSKXLT-PSWAGMNNSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 356.47, ALogP 5.11, HBA 3, HBD 1, PSA 33.62, QED 0.67
Compound (SMILES): O=C(NCC(=O)N(CCO)c1ccccc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: YAFZVFCDUNEXRQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.82, ALogP 2.58, HBA 3, HBD 3, PSA 85.43, QED 0.62
Compound (SMILES): CN(Cc1ccncc1)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: FBDAUTDZLGPIPG-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 356.81, ALogP 2.6, HBA 3, HBD 2, PSA 78.09, QED 0.74
Compound (SMILES): CN(Cc1cccnc1)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: AKEPJNJRCPTPRQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.81, ALogP 2.6, HBA 3, HBD 2, PSA 78.09, QED 0.74
Compound (SMILES): CSc1snnc1NCc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: WHTOMRLGNLBYIB-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 506.81, ALogP 7.05, HBA 8, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCN(C=O)C1
InChIKey: COTQUWJREQNUGL-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 362.82, ALogP 1.24, HBA 3, HBD 2, PSA 85.51, QED 0.78
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 [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 306.32, ALogP 2.25, HBA 4, HBD 1, PSA 70.5, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ncnc2nn3ccccc3c12
InChIKey: HDRKTFQABULLHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.21, ALogP 3.68, HBA 5, HBD 2, PSA 84.21, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CC[C@H](c3c[nH]c4ccc(F)cc43)CC2)CC1
InChIKey: PXPDZPCPTSKVAX-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 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 407.53, ALogP 5.16, HBA 3, HBD 1, PSA 31.5, QED 0.65
Compound (SMILES): O=C(NCC(=O)N(C1CCCC1)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: GLHACEDNIMOESK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 387.91, ALogP 4.26, HBA 2, HBD 2, PSA 65.2, QED 0.8
Compound (SMILES): FC(F)(F)CN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIKey: ZQHMCESGMBJNKW-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 512.73, ALogP 7.64, HBA 4, HBD 1, PSA 28.16, QED 0.39
Compound (SMILES): CCCN(Cc1ccc(F)cc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: MHVZXSDEYRUEFS-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 526.81, ALogP 8.42, HBA 4, HBD 1, PSA 28.16, QED 0.3
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 [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 334.33, ALogP 3.06, HBA 4, HBD 0, PSA 80.52, QED 0.37
Compound (SMILES): CCCN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CCC1
InChIKey: GQWFZZSWERZBCA-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 486.82, ALogP 7.88, HBA 4, HBD 1, PSA 28.16, QED 0.41
Compound (SMILES): FC(F)(F)c1nc(Nc2c(Cl)cc(Cl)cc2Cl)sc1CN1CC=CC1
InChIKey: JZADKYGFGFSVPV-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 428.69, ALogP 6.24, HBA 4, HBD 1, PSA 28.16, QED 0.58
Compound (SMILES): FC(F)(F)CCN(Cc1ccccc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: KRYGUKXOSONLGA-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 562.79, ALogP 8.82, HBA 4, HBD 1, PSA 28.16, QED 0.28
Compound (SMILES): CC(C)OCCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: OVTZJVIHRGCHFV-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 419.95, ALogP 4.14, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): CCCCN(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: GYSXOANIIXTQCO-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.83, ALogP 2.17, HBA 3, HBD 3, PSA 85.43, QED 0.68
Compound (SMILES): CCN(CCc1ccccc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: YMARRYFQPATFSB-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 508.82, ALogP 7.93, HBA 4, HBD 1, PSA 28.16, QED 0.33
Compound (SMILES): CN(CC(F)(F)F)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: BOGGXPPTOJPUMA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 347.72, ALogP 2.57, HBA 2, HBD 2, PSA 65.2, QED 0.89
Compound (SMILES): CCCN(Cc1ccco1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: PJGWWISLFHNXEK-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 498.79, ALogP 7.87, HBA 5, HBD 1, PSA 41.3, QED 0.34
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCS(=O)(=O)C1
InChIKey: BSHNPYUAOJCCSN-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 383.86, ALogP 1.2, HBA 4, HBD 2, PSA 99.34, QED 0.83
Compound (SMILES): O=C(NCC(=O)N(CCO)C1CCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VNCRWTXUXQXPBA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.82, ALogP 1.92, HBA 3, HBD 3, PSA 85.43, QED 0.74
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6c5OCCO6)CC4)CC3)c2c1
InChIKey: PFKURRJZRJYVCG-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 = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 435.54, ALogP 4.93, HBA 4, HBD 1, PSA 40.73, QED 0.63
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCC(O)CC1
InChIKey: AFYWLNSUEZWUTK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 363.85, ALogP 2.31, HBA 3, HBD 3, PSA 85.43, QED 0.78
Compound (SMILES): FC(F)(F)CCN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIKey: LMGOZBQKWJMHAG-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 526.76, ALogP 8.03, HBA 4, HBD 1, PSA 28.16, QED 0.35
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: BZKOICCOZRRGLR-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 333.82, ALogP 2.95, HBA 2, HBD 2, PSA 65.2, QED 0.9
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 [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.27, ALogP 4.04, HBA 2, HBD 0, PSA 37.38, QED 0.42
Compound (SMILES): COC[C@@H]1CCCN1Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: WGIVTUOTGVLTQN-JTQLQIEISA-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 474.76, ALogP 6.48, HBA 5, HBD 1, PSA 37.39, QED 0.52
Compound (SMILES): FC(F)(F)c1nc(Nc2c(Cl)cc(Cl)cc2Cl)sc1Cn1ccnc1
InChIKey: ULMCBPNGBIMNAO-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 427.67, ALogP 6.11, HBA 5, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): CC(C)OCC(O)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: BNHVGZWYAQDQAN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 435.95, ALogP 3.11, HBA 4, HBD 3, PSA 94.66, QED 0.56
Compound (SMILES): CCCN(Cc1ccc(Cl)cc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: WBEAZUXNTIFSLN-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 543.27, ALogP 8.93, HBA 4, HBD 1, PSA 28.16, QED 0.31
Compound (SMILES): CN(CCc1ccccc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: IRLIASOPYFRZMR-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 494.8, ALogP 7.54, HBA 4, HBD 1, PSA 28.16, QED 0.37
Compound (SMILES): CCCN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CCCCC1
InChIKey: KCVISAPNHWOHSP-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 514.87, ALogP 8.66, HBA 4, HBD 1, PSA 28.16, QED 0.38
Compound (SMILES): CCCN(Cc1ccncc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: ILDUILAVNAKKJQ-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 509.81, ALogP 7.67, HBA 5, HBD 1, PSA 41.05, QED 0.34
Compound (SMILES): Fc1ccc(CN(CCC(F)(F)F)Cc2sc(Nc3c(Cl)cc(Cl)cc3Cl)nc2C(F)(F)F)cc1
InChIKey: JEZSLGOJAUKXMK-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 580.78, ALogP 8.96, HBA 4, HBD 1, PSA 28.16, QED 0.27
Compound (SMILES): CN(CC1CC1)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: WSFNUKDQIUUWIG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 319.79, ALogP 2.42, HBA 2, HBD 2, PSA 65.2, QED 0.89
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: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.41, ALogP 3.53, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1cc(C2=CCNCC2)c2cc(F)ccc21
InChIKey: NEMWOCRYCNXLKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.87, ALogP 4.05, HBA 4, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCN(C=O)CC1
InChIKey: AKCWEUYVBLUUJY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 376.84, ALogP 1.63, HBA 3, HBD 2, PSA 85.51, QED 0.78
Compound (SMILES): CCCCN(C)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VGECKEZFYZEJDF-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 321.81, ALogP 2.81, HBA 2, HBD 2, PSA 65.2, QED 0.86
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCCC1
InChIKey: RDOXSLSRJPMVKD-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 347.85, ALogP 3.34, HBA 2, HBD 2, PSA 65.2, QED 0.89
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCOCC1
InChIKey: AFEKMHLSVOVPBJ-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 349.82, ALogP 2.19, HBA 3, HBD 2, PSA 74.43, QED 0.89
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: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.92, ALogP 5.35, HBA 5, HBD 1, PSA 77.76, QED 0.4
Compound (SMILES): CN(C)CCN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIKey: IICKNDLOOPCZIA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 501.83, ALogP 6.64, HBA 5, HBD 1, PSA 31.4, QED 0.42
Compound (SMILES): FC(F)(F)c1nc(Nc2c(Cl)cc(Cl)cc2Cl)sc1CNCC1CC1
InChIKey: XMQSNNPHJNAYEO-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 430.71, ALogP 6.37, HBA 4, HBD 2, PSA 36.95, QED 0.56
Compound (SMILES): CCCN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC(C)C
InChIKey: PFZRTZHJFALING-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 474.81, ALogP 7.73, HBA 4, HBD 1, PSA 28.16, QED 0.42
Compound (SMILES): CCc1nccn1Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: IHKDQYODOHVKAB-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 455.72, ALogP 6.67, HBA 5, HBD 1, PSA 42.74, QED 0.47
Compound (SMILES): FC(F)(F)c1nc(Nc2c(Cl)cc(Cl)cc2Cl)sc1CN1CCCCC1
InChIKey: YJEAEAYHAIWJGK-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 444.74, ALogP 6.85, HBA 4, HBD 1, PSA 28.16, QED 0.56
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 541.52, ALogP 6.38, HBA 6, HBD 1, PSA 86.99, QED 0.26
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: XFEBURFOMGQFOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.43, ALogP 4.27, HBA 4, HBD 1, PSA 51.1, QED 0.71
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ncnc2nn3ccccc3c12
InChIKey: HOZIBEMSWFGKQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.31, ALogP 3.94, HBA 5, HBD 2, PSA 84.21, QED 0.56
Compound (SMILES): FC(F)(F)c1nc(Nc2c(Cl)cc(Cl)cc2Cl)sc1CNCCc1ccccc1
InChIKey: FIVFVLGWZIHRKE-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 480.77, ALogP 7.2, HBA 4, HBD 2, PSA 36.95, QED 0.35
Compound (SMILES): CC(C)N(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)C(C)C
InChIKey: KGQWMORLWCQNGT-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 460.78, ALogP 7.48, HBA 4, HBD 1, PSA 28.16, QED 0.48
Compound (SMILES): CCCN(Cc1cccnc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: MWTUFHJHKFRMOE-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 509.81, ALogP 7.67, HBA 5, HBD 1, PSA 41.05, QED 0.34
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ncnc2nn3ccccc3c12
InChIKey: VXNUSJMWECFYQW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.3, ALogP 3.06, HBA 5, HBD 2, PSA 84.21, QED 0.59
Compound (SMILES): CN(Cc1ccccc1)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: DEFQFDMNPXGXJA-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 355.82, ALogP 3.21, HBA 2, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CC1
InChIKey: GDIRNDQGOGEJRM-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 305.76, ALogP 2.17, HBA 2, HBD 2, PSA 65.2, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3ccccc32)cc1
InChIKey: IXQXYBZXTHWIKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 368.46, ALogP 3.26, HBA 5, HBD 1, PSA 60.33, QED 0.77
Compound (SMILES): CN1CCC(N(C)C(=O)CNC(=O)c2cc3cc(Cl)ccc3[nH]2)C1
InChIKey: NFXYJWOHKLHQOY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 348.83, ALogP 1.71, HBA 3, HBD 2, PSA 68.44, QED 0.88
Compound (SMILES): CN(CCc1ccccc1)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: XUAFQVKBAFCSHJ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.85, ALogP 3.25, HBA 2, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCC1
InChIKey: SJBAGXGKRRTNNK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 319.79, ALogP 2.56, HBA 2, HBD 2, PSA 65.2, QED 0.91
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)c1ccccc1
InChIKey: MOWORYWNHXRRDX-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 341.8, ALogP 3.21, HBA 2, HBD 2, PSA 65.2, QED 0.76
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncnc2nn3ccccc3c12
InChIKey: BQWBZBFRJHWSEA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.31, ALogP 3.94, HBA 5, HBD 2, PSA 84.21, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(Cc1ccc(OCC(=O)O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: YAGQPGVXBAGTLQ-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 463.92, ALogP 5.35, HBA 5, HBD 1, PSA 77.76, QED 0.4
Compound (SMILES): CCCN(CCC)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: DFKHELJUOSZEEN-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.78, ALogP 7.49, HBA 4, HBD 1, PSA 28.16, QED 0.44
Compound (SMILES): CCCN(CC)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: MDVVVKDZMDEZHS-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 446.75, ALogP 7.1, HBA 4, HBD 1, PSA 28.16, QED 0.49
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ncnc3nn4ccccc4c23)c1
InChIKey: RKLRBLPEQCNXFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.32, ALogP 2.79, HBA 6, HBD 2, PSA 108, QED 0.59
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 [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.16, ALogP 3.3, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): FC(F)(F)c1nc(Nc2c(Cl)cc(Cl)cc2Cl)sc1CN1CC=CCC1
InChIKey: SERWOVULUSIEME-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 442.72, ALogP 6.63, HBA 4, HBD 1, PSA 28.16, QED 0.54
Compound (SMILES): CCCN(Cc1ccccc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: CVLQBOKVCROUJQ-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 508.82, ALogP 8.28, HBA 4, HBD 1, PSA 28.16, QED 0.33
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.48, ALogP 4.55, HBA 4, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): CCCN(Cc1ccc(OC)cc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: MIRVXAPXRDRQMT-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 538.85, ALogP 8.29, HBA 5, HBD 1, PSA 37.39, QED 0.3
Compound (SMILES): FC(F)(F)CN(CCc1ccccc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: JERFMOOSTBCCEN-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 562.79, ALogP 8.47, HBA 4, HBD 1, PSA 28.16, QED 0.28
Compound (SMILES): CCCN(CCC1CC1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: SGDCHFYJEJDSGX-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 486.82, ALogP 7.88, HBA 4, HBD 1, PSA 28.16, QED 0.39
Compound (SMILES): CCN(CCC1CC1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: CRXIGTKSHIKVLO-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 472.79, ALogP 7.49, HBA 4, HBD 1, PSA 28.16, QED 0.43
Compound (SMILES): Fc1cccc(CN(CCC(F)(F)F)Cc2sc(Nc3c(Cl)cc(Cl)cc3Cl)nc2C(F)(F)F)c1
InChIKey: YGVHROBOHHHZLP-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 580.78, ALogP 8.96, HBA 4, HBD 1, PSA 28.16, QED 0.27
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 [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
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 [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
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 [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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 [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 332.2, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CCCN(Cc1ccccn1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: UQCYMASDTSDYFF-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 509.81, ALogP 7.67, HBA 5, HBD 1, PSA 41.05, QED 0.34
Compound (SMILES): CC(C)CN(C)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: ODMSWIXILNJNNA-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 321.81, ALogP 2.67, HBA 2, HBD 2, PSA 65.2, QED 0.89
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 maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.94, ALogP 5.74, HBA 5, HBD 1, PSA 77.76, QED 0.37
Compound (SMILES): FC(F)(F)CCN(Cc1ccc(Cl)cc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: RMZZLRZAUNSNLY-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 597.24, ALogP 9.47, HBA 4, HBD 1, PSA 28.16, QED 0.26
Compound (SMILES): CCCCN(CC)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: PZFTYXHCSXUODF-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 460.78, ALogP 7.49, HBA 4, HBD 1, PSA 28.16, QED 0.44
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ncnc2nn3ccccc3c12
InChIKey: XIDJQQGLLNEFTP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.31, ALogP 2.83, HBA 7, HBD 2, PSA 127.35, QED 0.43