lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)O)c2ccccc2)cc1
InChIKey: PFOYNRHXNOJZBY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 442.56, ALogP 5.31, HBA 5, HBD 1, PSA 71.25, QED 0.4
Compound (SMILES): C#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: MXIFCKWMUUNDJR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 238.29, ALogP 3.06, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: UAUCPJKNJJZFOE-UKTHLTGXSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 237.26, ALogP 3.16, HBA 3, HBD 2, PSA 64.25, QED 0.62
Compound (SMILES): Nc1cccc(OCCCNCC2CCc3ccc(O)cc3C2)c1.O=C(O)C(=O)O
InChIKey: MSUCUTJMPABCKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 326.44, ALogP 3.14, HBA 4, HBD 3, PSA 67.51, QED 0.54
Compound (SMILES): Fc1ccc(CNCC2CCc3ccccc3O2)cc1.O=C(O)C(=O)O
InChIKey: YCPPTIACECITKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 271.33, ALogP 3.31, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCc1ccccc1)CC2
InChIKey: VUYSYAOJQGIASA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 283.37, ALogP 2.92, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCc1ccccc1)CC2
InChIKey: FXDDXAAQCDZWNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 297.4, ALogP 3.31, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): C/C(CC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)=N\O
InChIKey: MUYJXNKCXMCFMU-OEAKJJBVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 345.53, ALogP 5.17, HBA 3, HBD 2, PSA 52.82, QED 0.31
Compound (SMILES): N#CC(C#N)(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: DAHWEHBLTYHQCF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 264.28, ALogP 2.63, HBA 4, HBD 2, PSA 88.04, QED 0.89
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: DPECFBBZFTXROT-JIDHJSLPSA-M
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human PGI2 receptor assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 465.55, ALogP 6.9, HBA 4, HBD 1, PSA 72.56, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2ccc3c(c2)OCO3)c2ccccc2)CC1
InChIKey: WFXHLPQBXUDHQA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.55, ALogP 4.76, HBA 6, HBD 0, PSA 43.4, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)CC1
InChIKey: DKAXYCXGSBKEAV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 470.54, ALogP 6.05, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): CCCCCCCCCCCC(CCCCCCCCCCC)C(=O)N[C@H](COC1OC(C)C(O)C(O)C1O)C(=O)NC(CCC(=O)O)C(=O)NC
InChIKey: GFDMQHXPBJZJBM-UTNIOZLDSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of Selectin L binding
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 744.02, ALogP 4.87, HBA 9, HBD 7, PSA 203.75, QED 0.05
Compound (SMILES): Cn1cccc1CC/N=C(\S)Nc1ccc(C#N)cn1
InChIKey: ZHALZSRGISCBSZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 285.38, ALogP 2.23, HBA 4, HBD 2, PSA 66, QED 0.51
Compound (SMILES): Nc1cccc(OCCCNC[C@H]2COc3ccc(O)cc3O2)c1
InChIKey: XQRSLRUXPXVCRY-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 330.38, ALogP 2.17, HBA 6, HBD 3, PSA 85.97, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1
InChIKey: FIJOFUUQGBYKPA-LFIBNONCSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Competitive inhibitory activity with respect to EPSP (5-enolpyruvyl-shikimate- 3-phosphate) synthase
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 325.36, ALogP 3.56, HBA 5, HBD 2, PSA 70, QED 0.66
Compound (SMILES): C/C(CC1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)=N\O
InChIKey: FEMIUPGALVTKAK-YDZHTSKRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 357.49, ALogP 4.55, HBA 4, HBD 1, PSA 66.73, QED 0.45
Compound (SMILES): C/C(=N/O)[C@H]1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC21C
InChIKey: SLYPLXIICAIYLS-JCASMQIKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 4.16, HBA 4, HBD 1, PSA 66.73, QED 0.44
Compound (SMILES): CNC(=O)c1c(SSc2c(C(=O)NC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: XUXNEGDCCYQQNC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGFr)
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.58, ALogP 4.19, HBA 6, HBD 2, PSA 68.06, QED 0.46
Compound (SMILES): Cn1c([Se][Se]c2c(C(=O)O)c3ccccc3n2C)c(C(=O)O)c2ccccc21
InChIKey: HNEORRPIDMAPCB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGFr)
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 506.28
Compound (SMILES): CC1=C(CCCCC(=O)O)C(=O)c2c(O)cccc2C1=O
InChIKey: QMRPDNQZHUUULQ-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: In vitro inhibition of human Glutathione Reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.3, ALogP 2.73, HBA 4, HBD 2, PSA 91.67, QED 0.81
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)O)c2cc(F)ccc2F)cc1
InChIKey: DILMHWCAAVRXSR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.54, ALogP 5.59, HBA 5, HBD 1, PSA 71.25, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccccc2)CC1
InChIKey: RUJGLDVSJMAWNJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 326.44, ALogP 2.94, HBA 4, HBD 1, PSA 35.94, QED 0.89
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: YOPXVYHUZKYRHM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.52, ALogP 4.29, HBA 5, HBD 1, PSA 35.94, QED 0.67
Compound (SMILES): C[C@]12CCc3c(sc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
InChIKey: BFURSXBSEDPUOS-NOLJZWGESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 274.38, ALogP 3.8, HBA 3, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): Fc1ccc(N2CCN(CCC(Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1
InChIKey: IWEYSMKGYWBMOK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.5, ALogP 6.18, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): O=C(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: NXCCMUDPNPXACY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 312.39, ALogP 3.22, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)c1cccc(Cl)c1
InChIKey: HGVRINLIZKXTQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M2
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 266.75, ALogP 2.21, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): COc1nsnc1OCCCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: JETRJUTXVVSGTR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration was evaluated against Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.72, ALogP 5.48, HBA 10, HBD 0, PSA 82.49, QED 0.27
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)NS(C)(=O)=O)C(=O)Nc1nccs1)[C@H](C(C)C)N(O)C=O
InChIKey: YBQLENDMILTZBB-IKGGRYGDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 547.7, ALogP 0.75, HBA 9, HBD 5, PSA 196.18, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)[C@H](Cc1ccccc1)N(O)C=O
InChIKey: HDTMIVHMPQVMJD-AABGKKOBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 562.65, ALogP 1.56, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1c[nH]cn1
InChIKey: NULSKRCGTMOMJW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 319.19, ALogP 4, HBA 2, HBD 2, PSA 48.91, QED 0.77
Compound (SMILES): CCCCCCCCNc1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: JWGQYDRSKJXYBK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory activity against Acyl-coenzyme A:cholesterol acyltransferase in macrophages
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 359.52, ALogP 6.58, HBA 3, HBD 1, PSA 37.81, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CN(CC4CC4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: HMHMTFRLVFSEQY-DQEYMECFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 488.59, ALogP 3.91, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): CCCN1CCCC12COc1cccc(OCCCCN3C(=O)CC4(CCCC4)CC3=O)c1C2
InChIKey: CVBMSXGNWVNTDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity to 5-HT1B receptors using rat cortex+striatum + globus pallidus,[3H]-5-OH-tryptamine, and serotonin for NSB
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 468.64, ALogP 4.73, HBA 5, HBD 0, PSA 59.08, QED 0.41
Compound (SMILES): CCCN1CCCC12COc1cccc(O)c1C2
InChIKey: SHUXJMKMECCNTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity to 5-HT1B receptors using rat cortex+striatum + globus pallidus,[3H]-5-OH-tryptamine, and serotonin for NSB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1ccc(O)cc1
InChIKey: VOLBXQXGWYNABH-OUSZHMKWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 468.58, ALogP 3.16, HBA 5, HBD 3, PSA 112.57, QED 0.4
Compound (SMILES): O=C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: OUJSKEQQBPYQMY-GOSISDBHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.51, ALogP 2.53, HBA 4, HBD 3, PSA 108.13, QED 0.37
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCCC12COc1ccccc1C2
InChIKey: HOYFSXBLFWVLAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity to 5-HT1B receptors using rat cortex+striatum + globus pallidus,[3H]-5-OH-tryptamine, and serotonin for NSB
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.56, ALogP 3.95, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): COC(=O)C[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: VQKHIDNPFSGTTG-XXBNENTESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 507.57, ALogP 2.46, HBA 6, HBD 3, PSA 134.43, QED 0.22
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: RJSKOAOWDAMMHR-GMAHTHKFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 448.52, ALogP 3.28, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(Oc2ccnc3ccccc23)cc1
InChIKey: SXUMCLTUZSYGJQ-FPOVZHCZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 474.52, ALogP 3.35, HBA 6, HBD 3, PSA 120.86, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(O)c(O)c1
InChIKey: DZAUWHJDUNRCTF-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate after 10 mins
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 182.18, ALogP 1.11, HBA 3, HBD 3, PSA 77.76, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(OC(CCN2CCN(c3ccccc3Cl)CC2)c2ccccc2)cc1
InChIKey: FAVQYEYEEFOPQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.95, ALogP 6.69, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): OC(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIKey: CFSSJPMMVUWJTM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 330.86, ALogP 3.59, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): COc1ccc(F)c(CC/N=C(\S)Nc2ccc(C#N)cn2)c1C#N
InChIKey: XERIEOGWOGJQKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 355.4, ALogP 2.91, HBA 5, HBD 2, PSA 94.09, QED 0.49
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ncc[nH]1
InChIKey: IQBWTZMAYRSYJV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 319.19, ALogP 4, HBA 2, HBD 2, PSA 48.91, QED 0.77
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: RCRDLQNAUGVQKY-ZCAYSAGXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.58, ALogP 3.46, HBA 4, HBD 2, PSA 92.34, QED 0.46
Compound (SMILES): COC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1
InChIKey: LXQWWLANZWFJBQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.24, ALogP 5.33, HBA 2, HBD 0, PSA 22.12, QED 0.64
Compound (SMILES): CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1
InChIKey: JEAJDLQMOILVMU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 144.88 nM (pChEMBL 6.840000152587891)
Descriptors: MW 328.24, ALogP 5.74, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): FC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1
InChIKey: MMXCWPWFOVFBCS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.21, ALogP 5.65, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): Clc1ccc(C(Cl)(c2ccc(Cl)cc2)c2cccnc2)cc1
InChIKey: ONEYSAJJOODYFE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.66, ALogP 5.92, HBA 1, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: KCZGFJPNYDYQHF-UNMCSNQZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 488.54, ALogP 3.13, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): N/C(=N/CCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](CCC(F)(F)F)N(O)C=O)C(=O)Nc1nccs1)N[N+](=O)[O-]
InChIKey: JLPMPXKOGZSSRK-SQNIBIBYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 608.64, ALogP 2.59, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: GPFZIRCLBKRQSX-RRXGRGEISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 769.87, ALogP 6.74, HBA 5, HBD 5, PSA 161.9, QED 0.11
Compound (SMILES): OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: DMLVDDOTMAJLAG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 330.86, ALogP 3.59, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: WSPGJGOBUJGMBV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.84, ALogP 3.74, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COc1ccc(OC(CCN2CCN(c3ccccc3OC)CC2)c2ccccc2)cc1
InChIKey: UJPPBKZKXYUAMB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 432.56, ALogP 5.04, HBA 5, HBD 0, PSA 34.17, QED 0.47
Compound (SMILES): Fc1ccoc1CC/N=C(\S)Nc1ccc(Cl)cn1
InChIKey: FJELSMKNWJAVBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 299.76, ALogP 3.41, HBA 3, HBD 2, PSA 50.42, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](COC1OC(C)C(O)C(O)C1O)C(=O)NC(CC(=O)O)C(=O)NC
InChIKey: DVACAGDTEQQYSM-JNPUFNBSSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of Selectin L binding
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 814.16, ALogP 6.82, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): Nc1ncc(Cc2ccccc2Cl)c(N)n1
InChIKey: SAIIUKTXZZMVHR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Dihydrofolate reductase from Lactobacillus casei
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 234.69, ALogP 1.89, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccccc12
InChIKey: AEOGPKNAMFVZTP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.93, ALogP 4.95, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
InChIKey: VFVYVWQENQPQHA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 380.51, ALogP 4.3, HBA 5, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): O=C(CCN1CCN(c2ccccc2O)CC1)c1ccc2ccccc2c1
InChIKey: UNMXNUUYLCZEGC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.46, ALogP 3.94, HBA 4, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(CCC(Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1
InChIKey: LDDSHOSYEDBQET-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 470.54, ALogP 6.05, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: VCPZYDDOAIWVJT-RRXGRGEISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 769.87, ALogP 6.74, HBA 5, HBD 5, PSA 161.9, QED 0.11
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H]2CCCN2C(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: VWBYYVYWBITGIF-NKEXQLRFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 701.82, ALogP 5.87, HBA 5, HBD 4, PSA 153.11, QED 0.23
Compound (SMILES): COc1ccc(N2CCN(CCC(O)c3ccccc3)CC2)cc1
InChIKey: XJDBPHRIKPQDFL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 326.44, ALogP 2.94, HBA 4, HBD 1, PSA 35.94, QED 0.89
Compound (SMILES): O/N=C(\CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: FMFYWCUXOKUXQN-XUTLUUPISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.86, ALogP 3.73, HBA 4, HBD 1, PSA 39.07, QED 0.51
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: NOQJBXPAMJLUSS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): CC(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c1cccnc1
InChIKey: LTFXSOGYCIGJBD-LHPYZWBGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.4, ALogP 3.8, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3sc(C#N)cc3Br)cc21
InChIKey: CSRWPEVBPMBABI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Human progesterone receptor (hPR) agonist activity in T47D human breast cancer cell line
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.29, ALogP 5.66, HBA 3, HBD 1, PSA 35.82, QED 0.71
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc(C#N)s3)cc21
InChIKey: LSOBAHZDRVSYKZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 280.4, ALogP 4.89, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc([N+](=O)[O-])s3)cc21
InChIKey: DCFLRZWZJAAAGE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Human progesterone receptor (hPR) agonist activity in T47D human breast cancer cell line
Measurement: EC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 300.38, ALogP 4.93, HBA 4, HBD 1, PSA 55.17, QED 0.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1C[C@@H]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCN)[C@@H]2C1=O)C(N)=O
InChIKey: URIRKOHAMZPMCD-SUUSVYONSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: In vitro agonistic activity against tachykinin receptor 3 of everted rat protal vein.
Measurement: EC50 > 8215 nM (pChEMBL 5.085000038146973)
Descriptors: MW 764.01, ALogP 1.77, HBA 8, HBD 5, PSA 197.03, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1C[C@H]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCN)[C@H]2C1=O)C(N)=O
InChIKey: URIRKOHAMZPMCD-ZBFBRDKDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: In vitro agonistic activity against tachykinin receptor 3 of everted rat protal vein.
Measurement: EC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 764.01, ALogP 1.77, HBA 8, HBD 5, PSA 197.03, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CCC(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)C1=O)C(N)=O
InChIKey: HVUNRXRFMQDMBO-BPZYSUIOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: In vitro agonistic activity against tachykinin receptor 3 of everted rat protal vein.
Measurement: EC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 921.13, ALogP -2.4, HBA 13, HBD 11, PSA 347.57, QED 0.04
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: QZVQSVZEEJEZSI-YXRKCGNLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant C1b domain of murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 777.06, ALogP 5.93, HBA 8, HBD 6, PSA 163.34, QED 0.1
Compound (SMILES): C[C@@H]1C(OC(=O)Cc2ccccn2)CC2CC1C2(C)C
InChIKey: YDAMVJCAROVWAP-DGHYUSQUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): C[C@@H]1CCC2C(C)(C)C3CC21CC[C@@]3(C)OC(=O)Cc1cccnc1
InChIKey: ABHKGUVAJPJXRQ-NAYOJDKUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.5, ALogP 4.8, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N)cc3nc2N)c1
InChIKey: XXQRJTXNOCEQLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src protein.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.33, ALogP 2.48, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2cc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: TZTRVJQYPIHZBA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src protein.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.3, ALogP 5.11, HBA 4, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): CCNC(=O)Nc1nc2cc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: SHMZPLWJQVFWLG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src protein.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.25, ALogP 4.33, HBA 4, HBD 3, PSA 92.93, QED 0.63
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: WXHVZCMNTHRWOL-XKJABPBFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant C1b domain of murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 664.85, ALogP 2.81, HBA 8, HBD 6, PSA 163.34, QED 0.2
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)OC(=O)CCNC(=O)c1ccccc1
InChIKey: CNDRARDTWAJOKU-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 368.39, ALogP 1.7, HBA 5, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha4-beta4
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: PPGHRBWECGBPPP-BHBXGUOQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant C1b domain of murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 720.96, ALogP 4.37, HBA 8, HBD 6, PSA 163.34, QED 0.15
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3csc(-c4ccc(C(=O)O)cc4)n3)cnc21
InChIKey: RLBKELXRLMNRJB-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic Acid Receptor gamma (RAR gamma)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 393.51, ALogP 5.31, HBA 5, HBD 1, PSA 75.97, QED 0.65
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)cs3)cnc21
InChIKey: PIFBVNOZZDELKU-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic Acid Receptor gamma (RAR gamma)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.52, ALogP 5.92, HBA 4, HBD 1, PSA 63.08, QED 0.6
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: TUTALUCFNHQWCD-AHSOFXLDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant C1b domain of murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 889.28, ALogP 9.05, HBA 8, HBD 6, PSA 163.34, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1C[C@@H]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCN)[C@@H]2C1=O)C(N)=O
InChIKey: URIRKOHAMZPMCD-ZOLLQGMZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: In vitro agonistic activity against tachykinin receptor 3 of everted rat protal vein.
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 764.01, ALogP 1.77, HBA 8, HBD 5, PSA 197.03, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
InChIKey: OJDODIHJSWIVJF-ODPDCLKQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: In vitro agonistic activity against tachykinin receptor 3 of everted rat protal vein.
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 895.09, ALogP -2.88, HBA 13, HBD 12, PSA 356.36, QED 0.03
Compound (SMILES): CCC[C@]12c3c4ccc(O)c3O[C@@]1(C)C(=O)C=C[C@@]2(OCCCc1ccccc1)C(NC)C4
InChIKey: PEAVSPVCAZROFP-OZCDKMRVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity against Opioid receptor kappa 1 isolated from rat brain membrane was determined using [3H]U-69593 as radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 447.58, ALogP 4.25, HBA 5, HBD 2, PSA 67.79, QED 0.59
Compound (SMILES): C#CCOc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@](OCCCc4ccccc4)(C(NC)C2)[C@@]31CCC
InChIKey: DVRSAVHYANYYAI-XJHIRHBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity against Opioid receptor kappa 1 isolated from rat brain membrane was determined using [3H]U-69593 as radioligand
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 485.62, ALogP 4.56, HBA 5, HBD 1, PSA 56.79, QED 0.4
Compound (SMILES): CC1Cn2c(O)nc3cccc(c32)CN1
InChIKey: GTNCOIIPIKEYMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with A98G (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 203.25, ALogP 1.23, HBA 4, HBD 2, PSA 50.08, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(N)=O
InChIKey: BWXRCFNZBHEVIO-ZTTXAYQISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: In vitro agonistic activity against tachykinin receptor 3 of everted rat protal vein.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 752, ALogP 1.82, HBA 8, HBD 6, PSA 205.82, QED 0.1
Compound (SMILES): Fc1ccc([Si]2(c3ccc(F)cc3)CCC(N3CCN(c4ccccc4)CC3)C2)cc1
InChIKey: SUBRNIMHHUWIJU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards muscarinic receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.61
Compound (SMILES): CCCNC1CCc2ccc(O)cc2C1
InChIKey: NBGJODUAUISAEF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 205.3, ALogP 2.25, HBA 2, HBD 2, PSA 32.26, QED 0.79
Compound (SMILES): CCCNC1CCc2c(cccc2OC)C1
InChIKey: ICJPCRXVYMMSJY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 219.33, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CCNC1CCc2c(cccc2OC)C1
InChIKey: PBBXHMUHWXEQJW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 1519 nM (pChEMBL 5.820000171661377)
Descriptors: MW 205.3, ALogP 2.16, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O
InChIKey: NVIBFTUPAARCBA-JWTSGICISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: pA2 against human melanocortin receptor, human Melanocortin 4 receptor
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1150.09
Compound (SMILES): CCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)[n+](C)c1-c1ccccc1.[I-]
InChIKey: LQEVFBAPKDLOOH-UHFFFAOYSA-M
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 386.54, ALogP 4.37, HBA 4, HBD 0, PSA 47.25, QED 0.52
Compound (SMILES): NC1CCc2ccc(O)cc2C1
InChIKey: VIYAPIMIOKKYNF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 163.22, ALogP 1.21, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2ccc(OC)cc2C1
InChIKey: OWXFTDUHWKXJTL-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 329.51, ALogP 4.57, HBA 3, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O[C@@H]1[C@H](NC[C@@H]2COc3ccccc3O2)CC[C@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-XNFNUYLZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCN)C1=O)C(N)=O
InChIKey: YHTHZLNINQWFCI-YGTOZAMFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: In vitro agonistic activity against tachykinin receptor 3 of everted rat protal vein.
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 737.97, ALogP 1.43, HBA 8, HBD 6, PSA 205.82, QED 0.1
Compound (SMILES): O[C@H]1[C@@H](NC[C@@H]2COc3ccccc3O2)CC[C@@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-LPWQTFTOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2
InChIKey: HWJPWWYTGBZDEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 354.41, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChIKey: YLXDSYKOBKBWJQ-LBPRGKRZSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 259.35, ALogP 2.57, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(N)=O
InChIKey: BWXRCFNZBHEVIO-PMUGGPHNSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: In vitro agonistic activity against tachykinin receptor 3 of everted rat protal vein.
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 752, ALogP 1.82, HBA 8, HBD 6, PSA 205.82, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(N)=O
InChIKey: IXIPTARVRKPIBS-KRCBVYEFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: In vitro agonistic activity against tachykinin receptor 3 of everted rat protal vein.
Measurement: EC50 = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 711.93, ALogP 0.94, HBA 8, HBD 7, PSA 214.61, QED 0.08
Compound (SMILES): CCCNC1CCc2c(O)cccc2C1
InChIKey: VCYPZWCFSAHTQT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 205.3, ALogP 2.25, HBA 2, HBD 2, PSA 32.26, QED 0.79
Compound (SMILES): NC1CCc2c(O)cccc2C1
InChIKey: AUBNLLGXUCCYFZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 163.22, ALogP 1.21, HBA 2, HBD 2, PSA 46.25, QED 0.6