lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to D4 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A (unknown origin) assessed as inhibition constant
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 145.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 (unknown origin) assessed as inhibition constant
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha1A adrenergic receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to alpha2B adrenergic receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha2C adrenergic receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha2A adrenergic receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 314.1 nM (pChEMBL 6.5)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to H1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): CC1(C)COC(c2cccc(C(O)c3ccc(Cl)cc3)c2)=N1
InChIKey: ZJUXCZVDGIBZEE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.8, ALogP 3.98, HBA 3, HBD 1, PSA 41.82, QED 0.93
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=N[C@H]3CCCC[C@@H]3N21
InChIKey: KLRMDPMJYLBCKY-IJXZTRCJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter on guinea pig striatal membrane.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 338.84, ALogP 3.92, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): NC(=O)c1c[nH]c2ccc(-c3ccc(Nc4nccc(-c5ccc(S(=O)(=O)N6CCNCC6)cc5)n4)cc3)cc12
InChIKey: VAYBIKAXZPWVBH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 553.65, ALogP 3.73, HBA 7, HBD 4, PSA 146.1, QED 0.24
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)N(C)C3=O)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: GQUVNJAOPRCORU-BVAGGSTKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 540.58, ALogP 3.17, HBA 7, HBD 3, PSA 148.83, QED 0.31
Compound (SMILES): C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1
InChIKey: VGYPZLGWVQQOST-JUERRSSISA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of Trypanosoma brucei alternative oxidase expressed in Escherichia coli FN102 using ubiquinol-1 as substrate preincubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 420.93, ALogP 5.22, HBA 5, HBD 2, PSA 83.83, QED 0.47
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: XMDYNMRRKMETGH-RSXGOPAZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 513.55, ALogP 3.61, HBA 7, HBD 3, PSA 137.75, QED 0.33
Compound (SMILES): C=CCn1ncc2c(NCCC)nc(N3CCC(NCC4c5ccccc5CCc5cc(OC)ccc54)CC3)nc21
InChIKey: JFSIOZQPRKDSPE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 551.74, ALogP 5.33, HBA 8, HBD 2, PSA 80.13, QED 0.26
Compound (SMILES): COc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(C)=O)CC1
InChIKey: LDENPNCRFIDJLK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 348.45, ALogP 3.63, HBA 3, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): COC(=O)NCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: LYFBTACJCKWRJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 526.37, ALogP 4.76, HBA 8, HBD 1, PSA 109.39, QED 0.28
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(-n3cnnn3)c2)c1
InChIKey: YGSPCIISBPLKDE-RSXGOPAZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 481.56, ALogP 3.22, HBA 8, HBD 2, PSA 117.75, QED 0.34
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(O)c2)c1
InChIKey: RIINOVCXIMBPIO-NOZRDPDXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.52, ALogP 3.95, HBA 5, HBD 3, PSA 94.38, QED 0.45
Compound (SMILES): c1cncc(OC[C@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Functional activation of human sympathetic ganglionic type nAChRs in IMR-32 cells containing alpha-3 subtype
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MNYFHGRLCMKLHN-ZJZGAYNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 686.79, ALogP -2.69, HBA 10, HBD 9, PSA 277.93, QED 0.07
Compound (SMILES): OC1(C/C=C/c2ccccc2)c2ccccc2C2=NCCN21
InChIKey: WHVSCDFCENELRF-RMKNXTFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 290.37, ALogP 3.01, HBA 3, HBD 1, PSA 35.83, QED 0.94
Compound (SMILES): OC(c1ccc(Cl)cc1)c1ccc(C2=NCCN2)cc1
InChIKey: XDCVAPLOJFWLJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.76, ALogP 2.77, HBA 3, HBD 2, PSA 44.62, QED 0.91
Compound (SMILES): CC1(C)COC(c2ccc(C(=O)c3ccc(Cl)cc3)cc2)=N1
InChIKey: OJVXGUQSDYMULP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 313.78, ALogP 4.13, HBA 3, HBD 0, PSA 38.66, QED 0.8
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(C2=NCCN2)cc1
InChIKey: DTRQKASVYAQCNE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 284.75, ALogP 2.92, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): O=C(Cc1ccccn1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: KKXWFFNNTODCTJ-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 432.95, ALogP 3.7, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): CN/C(S)=N/CCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: SZXQFOZWAWPFBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.45, ALogP 4.91, HBA 7, HBD 2, PSA 95.45, QED 0.15
Compound (SMILES): Cn1cnc2c(NCc3ccccc3)ncnc21
InChIKey: WWWMKWQCRJJMPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.28, ALogP 1.98, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIKey: SETVRSKZJJWOPA-FLDGXQSCSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.93, ALogP 5.56, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2F)Sc2ccccc2-n2cccc21
InChIKey: JNVLNRMXUGTHKQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 380.44, ALogP 5.25, HBA 4, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): CC(=O)OC1=C(c2ccccc2F)Sc2ccccc2-n2cccc21
InChIKey: GZOGWCBOVJEXNB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 351.4, ALogP 5.11, HBA 4, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): COc1cccc2c1C(O)(c1ccc(Cl)cc1)N1CCN=C21
InChIKey: YPRKQXGDPALXAP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine Transporter of guinea pig striatal membrane
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cc(Cl)c(Cl)cc2C2=NCCN21
InChIKey: JOBHARMVZDXCRY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]- RTI-55 from Dopamine transporter expressed in HEK cells
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 353.64, ALogP 3.92, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): OC1(c2ccccc2)c2cc(Cl)ccc2C2=NCCN21
InChIKey: TXMKWLMXNSUAPQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): CSc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ISFPMZBOTSJQDY-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 429.56, ALogP 7.71, HBA 3, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): OC1(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2C2=NCCN21
InChIKey: KSXVUJKCVLVLPT-KOXHWREXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 308.42, ALogP 3.12, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): COc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
InChIKey: BPGNWJZOLVBWNC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]- RTI-55 from Dopamine transporter expressed in HEK cells
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 294.35, ALogP 2.35, HBA 4, HBD 1, PSA 45.06, QED 0.92
Compound (SMILES): CCNC(=O)NCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: WCJFMJYRGRLSEZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.41, ALogP 4.72, HBA 7, HBD 2, PSA 112.19, QED 0.33
Compound (SMILES): CCOC(=O)NCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIKey: XUFHONRNCGYDSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 499.56, ALogP 4.46, HBA 8, HBD 1, PSA 109.39, QED 0.29
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3)C(=O)N[C@H](C#N)COCc2ccc(F)c(C(=O)O)c2)c1
InChIKey: CHYBHLSELYOETG-GJZUVCINSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 531.54, ALogP 3.75, HBA 7, HBD 3, PSA 137.75, QED 0.32
Compound (SMILES): OC1(c2ccccc2)c2c(Cl)cccc2C2=NCCN21
InChIKey: KGXSWLWIHQIERE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): OC1(c2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCN21
InChIKey: HIXQQSRYYLKPER-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 319.19, ALogP 3.26, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): NC(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: LRUSIZZJKVAAMO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 438.51, ALogP 1.58, HBA 7, HBD 3, PSA 130.31, QED 0.53
Compound (SMILES): CC(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: AKBFRMUPYJQUON-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 437.53, ALogP 2.68, HBA 7, HBD 2, PSA 104.29, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc(-c4ccc5ncsc5c4)cc3)n2)cc1)N1CCNCC1
InChIKey: GEAPVWOLRPIXJU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 528.66, ALogP 4.76, HBA 8, HBD 2, PSA 100.11, QED 0.33
Compound (SMILES): COc1ccc(C2(O)c3ccccc3C3=NCCN32)cc1
InChIKey: HQICEQOCYAITRP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine Transporter of guinea pig striatal membrane
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 280.33, ALogP 1.96, HBA 4, HBD 1, PSA 45.06, QED 0.91
Compound (SMILES): Oc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
InChIKey: NFNRNOMETYDQMI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from Dopamine Transporter of rat striatal membrane
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 280.33, ALogP 2.05, HBA 4, HBD 2, PSA 56.06, QED 0.84
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)c2ccccc2C2=NCCN21
InChIKey: UCMKCPMZAXVALU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 318.3, ALogP 2.97, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): C=CCOc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
InChIKey: ITUOKHXUFQVQDH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 320.39, ALogP 2.91, HBA 4, HBD 1, PSA 45.06, QED 0.88
Compound (SMILES): COC(=O)c1cc(C(=CCCCC(=O)N2CCCCC2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIKey: FSNGPBMIDIQDID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 537.65, ALogP 5.51, HBA 7, HBD 0, PSA 91.37, QED 0.29
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: IJAQOHJCVHKRNN-RPBOFIJWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 457.53, ALogP 3.94, HBA 5, HBD 3, PSA 111.45, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: JHCLYQFTIAJXIV-DNLLRGJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 574.7, ALogP -1.26, HBA 9, HBD 8, PSA 208.9, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: PSKUPKVCIFZZAQ-VZTVMPNDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 653.78, ALogP -0.62, HBA 8, HBD 8, PSA 234.84, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: FNKDRHZKFRPYNO-GQSUEFAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 667.81, ALogP -0.23, HBA 8, HBD 8, PSA 234.84, QED 0.1
Compound (SMILES): COc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: IAUDUYJHOKBQLW-CFRMEGHHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 413.49, ALogP 7, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C(C)C)Oc1ccc(F)cc1-3
InChIKey: QXUJGHLIYHYUAH-WGARJPEWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.55, ALogP 8.11, HBA 2, HBD 1, PSA 21.26, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: POBJRIPOMSIISZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 440.49, ALogP 2.39, HBA 8, HBD 2, PSA 130.36, QED 0.44
Compound (SMILES): CCCc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: HYKRMHHQPATRRG-YSMPRRRNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 425.55, ALogP 7.94, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): COc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: QLMIKFCWDKOLHP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 425.51, ALogP 2.49, HBA 7, HBD 2, PSA 96.45, QED 0.63
Compound (SMILES): Cc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: YTWQNULBHPTLOD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 409.52, ALogP 2.79, HBA 6, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: WKOLOBYDQWDTKL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 452.54, ALogP 2.44, HBA 7, HBD 3, PSA 116.32, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc(Cl)cc3)n2)cc1)N1CCNCC1
InChIKey: ADDJZCFRZPJIHD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 429.93, ALogP 3.13, HBA 6, HBD 2, PSA 87.22, QED 0.65
Compound (SMILES): C=CCNc1nc(N2CCC(NCc3cccc4ccccc34)CC2)c2ncn(CC=C)c2n1
InChIKey: NXIBWCSRTWBWIT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.59, ALogP 4.52, HBA 7, HBD 2, PSA 70.9, QED 0.36
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2ccccc2)c1
InChIKey: SSNVUEXJJQDRMC-RPBOFIJWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 413.52, ALogP 4.24, HBA 4, HBD 2, PSA 74.15, QED 0.52
Compound (SMILES): COC(=O)c1cc(C(=CCCNC(C)=O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: LPOFOKVTBYIPES-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.37, ALogP 4.54, HBA 7, HBD 1, PSA 100.16, QED 0.39
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2c(ccc3c2OCO3)C2=NCCN21
InChIKey: HKALZDMFTTZJLT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine Transporter of guinea pig striatal membrane
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 328.75, ALogP 2.34, HBA 5, HBD 1, PSA 54.29, QED 0.87
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3(C)C)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: DJLOPBNMNYCRDV-SQHAQQRYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 541.6, ALogP 4.35, HBA 7, HBD 3, PSA 137.75, QED 0.3
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)N(C)C3)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: YGLPUVVQJYSLJA-VPUSJEBWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 526.59, ALogP 3.53, HBA 6, HBD 3, PSA 131.76, QED 0.35
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2ccc(Cl)c(C(=O)O)c2)c1
InChIKey: IHOKXHNBNUTHMF-RDGATRHJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 491.98, ALogP 4.6, HBA 5, HBD 3, PSA 111.45, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: YJUSHEJAQMRDDV-FWEHEUNISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 685.85, ALogP -0.52, HBA 9, HBD 8, PSA 234.84, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O
InChIKey: LRRDYVCINWLBPJ-VABKMULXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 629.74, ALogP -1.94, HBA 9, HBD 8, PSA 234.84, QED 0.09
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3
InChIKey: MYDJWFCWWHPKCH-FBHDLOMBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 389.5, ALogP 7.05, HBA 3, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1Br)Oc1ccc(F)cc1-3
InChIKey: PLBNJBDMVLYMMO-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.4
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1Cl)Oc1ccc(F)cc1-3
InChIKey: RFNPESLVOMQSMD-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.91, ALogP 7.64, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1F)Oc1ccc(F)cc1-3
InChIKey: PMTFOILKAFIZEU-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2ccc(C(=O)O)cc2)c1
InChIKey: CYMHTKKOUMCVCF-RPBOFIJWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 457.53, ALogP 3.94, HBA 5, HBD 3, PSA 111.45, QED 0.4
Compound (SMILES): CN1CC[C@H]1COc1ccc(Cl)nc1
InChIKey: XWJYFOCRQNJGJO-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Functional activation of human sympathetic ganglionic type nAChRs in IMR-32 cells containing alpha-3 subtype
Measurement: EC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 212.68, ALogP 1.82, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): Clc1ccc(OC[C@H]2CCCN2)cn1
InChIKey: AVMMTWYIFAHXNS-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Functional activation of human sympathetic ganglionic type nAChRs in IMR-32 cells containing alpha-3 subtype
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 212.68, ALogP 1.87, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): CC(=O)OC1=C(c2ccc(F)cc2)Sc2ccccc2-n2cccc21
InChIKey: ACVAYFWUOYGQCJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 351.4, ALogP 5.11, HBA 4, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc(OC)c1OC
InChIKey: IZGQPLWVVNTXJB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 485.57, ALogP 2.51, HBA 9, HBD 2, PSA 114.91, QED 0.5
Compound (SMILES): Cc1cc(C)c2c(c1)C1=NCCN1C2(O)c1ccc(Cl)cc1
InChIKey: JHOCWSUEYIATGH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine Transporter of guinea pig striatal membrane
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 312.8, ALogP 3.23, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): COc1cccc2c1C1=NCCN1C2(O)c1ccc(Cl)cc1
InChIKey: JIVIBEFNFXNPFI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine Transporter of guinea pig striatal membrane
Measurement: IC50 = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): COc1ccc2c(c1)C(O)(c1ccc(Cl)cc1)N1CCN=C21
InChIKey: LCWPWPFSABPKJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine Transporter of guinea pig striatal membrane
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2ccc(F)c(C(=O)O)c2)c1
InChIKey: DRCHYIQEOVOYNJ-RDGATRHJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 475.52, ALogP 4.08, HBA 5, HBD 3, PSA 111.45, QED 0.39
Compound (SMILES): CC1(C2(O)c3ccccc3C3=NCCN32)CCCCC1
InChIKey: KLHSHOIVLPEELS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 270.38, ALogP 2.88, HBA 3, HBD 1, PSA 35.83, QED 0.85
Compound (SMILES): CC(C)(C)C1(O)c2ccccc2C2=NCCN21
InChIKey: XILQDNRKFCPKAT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 230.31, ALogP 1.95, HBA 3, HBD 1, PSA 35.83, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: HPIUMFDVMGJGDP-ZJZGAYNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 659.77, ALogP -2.58, HBA 10, HBD 9, PSA 255.07, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: OYMOSKSNUXLABN-CQJMVLFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 703.89, ALogP -0.82, HBA 10, HBD 8, PSA 234.84, QED 0.08
Compound (SMILES): COC(=O)c1cc(C(=CCCN2CCOC2=O)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC
InChIKey: FCJWSAGBKCNXIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 627.28, ALogP 5.08, HBA 8, HBD 0, PSA 100.6, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCC[C@@H]2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-NSHDSACASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat submaxillary glands
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity towards Cholecystokinin type A receptor was determined in guinea pig pancreatic membranes using [125I]-BH-CCK-8 as radioligand
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 1075.19
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: KLFIDMJLIWONGW-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 428.96, ALogP 5.5, HBA 2, HBD 0, PSA 33.2, QED 0.54
Compound (SMILES): CCCNC1Cc2ccccc2C(c2ccccc2)C1
InChIKey: XRJMFZBXMFXPTC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 265.4, ALogP 4.13, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ncccc1C)Oc1ccc(F)cc1-3
InChIKey: MEFYNCWNNHNHMN-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 398.48, ALogP 6.69, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): OC1(c2ccc(C(F)(F)F)cc2)c2ccccc2C2=NCCN21
InChIKey: GOLJCLWIKGHNDS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from Dopamine Transporter of rat striatal membrane
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 318.3, ALogP 2.97, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: WVAGWWGCPIPVSM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 474.57, ALogP 1.13, HBA 8, HBD 3, PSA 147.38, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccn1)Oc1ccc(F)cc1-3
InChIKey: OOKFNRNSFDKPIG-XKZIYDEJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 384.45, ALogP 6.39, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: MCGRVFVQNGSVIY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 473.58, ALogP 1.88, HBA 8, HBD 2, PSA 121.36, QED 0.56
Compound (SMILES): Clc1ccc(OC[C@@H]2CCCN2)cn1
InChIKey: AVMMTWYIFAHXNS-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Functional activation of human sympathetic ganglionic type nAChRs in IMR-32 cells containing alpha-3 subtype
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 212.68, ALogP 1.87, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): N#Cc1cccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)c1
InChIKey: ITJVYQKATUIZIG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 420.5, ALogP 2.35, HBA 7, HBD 2, PSA 111.01, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccccc3)n2)cc1)N1CCNCC1
InChIKey: QJFSYXKBSGYKAS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 395.49, ALogP 2.48, HBA 6, HBD 2, PSA 87.22, QED 0.69
Compound (SMILES): C[S+]([O-])c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: LOVZMSWXBKTPFD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 457.58, ALogP 2.22, HBA 7, HBD 2, PSA 110.28, QED 0.55
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C=O)Oc1ccc(F)cc1-3
InChIKey: DTHAYAUUSLOISY-MSXFZWOLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.48, ALogP 6.8, HBA 3, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: ASYFQNODJNKUJZ-CQJMVLFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 682.78, ALogP -2.01, HBA 9, HBD 9, PSA 277.93, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: AAKKFHPDZYQOJN-QORCZRPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 641.73, ALogP -2.28, HBA 9, HBD 9, PSA 255.07, QED 0.08
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccncc1C)Oc1ccc(F)cc1-3
InChIKey: KCVAVMXQQQXOLI-KSEXSDGBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.48, ALogP 6.69, HBA 3, HBD 1, PSA 34.15, QED 0.5