lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(C)=O)C(=O)N(C)CCCC1CCCCC1
InChIKey: QPFJPSMUHTYLAF-GOTSBHOMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of [35S]-labeled SH2-GST Abl binding to the phospho-PDGF receptor intracellular domain
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 559.59, ALogP 3.67, HBA 4, HBD 4, PSA 136.04, QED 0.27
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N(C)CCCC1CCCCC1
InChIKey: MJXIDCYMAKGNKJ-GOTSBHOMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of [35S]-labeled SH2-GST Abl binding to the phospho-PDGF receptor intracellular domain
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 525.58, ALogP 2.92, HBA 5, HBD 4, PSA 145.27, QED 0.29
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(Br)ccc2Br)CC1
InChIKey: MQBZNVUMTSNRTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 62.22 nM (pChEMBL 7.210000038146973)
Descriptors: MW 513.27, ALogP 4.04, HBA 4, HBD 0, PSA 43.86, QED 0.57
Compound (SMILES): c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1
InChIKey: PWWDCRQZITYKDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 292.39, ALogP 2.49, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: QAICPHMNUHNDMC-WUHBCXKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against Opioid receptor mu 1 expressed in CHO cells using [3H]DAMGO as radioligand
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 368.43, ALogP 0.92, HBA 5, HBD 2, PSA 92.86, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): O=C1CC2(CCCC2)CCN1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: RBBPCEWGOONAPO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 7.95 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.39, ALogP 4.3, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccc(P(=O)(O)O)cc1)NC(C)=O)C(=O)N(C)CCCC1CCCCC1
InChIKey: PALHYHNDIXXDKQ-GOTSBHOMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of [35S]-labeled SH2-GST Abl binding to the phospho-PDGF receptor intracellular domain
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 509.58, ALogP 2.25, HBA 4, HBD 4, PSA 136.04, QED 0.32
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: in vitro high binding affinity was determined on human Dopamine receptor D4 expressed in chinese hamster ovary(CHO) K-1 cells using [3H]spiperone as radioligand.
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): O=C1CC2(CCCC2)CCN1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: BYHQOSOPNSLUAD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 35.94 nM (pChEMBL 7.440000057220459)
Descriptors: MW 375.94, ALogP 3.64, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CCCC1CCCCC1
InChIKey: XYDDYEATSKZMBM-GOTSBHOMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of [35S]-labeled SH2-GST Abl binding to the phospho-PDGF receptor intracellular domain
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 603.6, ALogP 3.13, HBA 5, HBD 5, PSA 173.34, QED 0.19
Compound (SMILES): O=C1CC2(C=CN1CCN1CCN(c3cc(Cl)ccc3Cl)CC1)CCCC2
InChIKey: QVAVHYHWALAFMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 91.86 nM (pChEMBL 7.039999961853027)
Descriptors: MW 408.37, ALogP 4.42, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCN2C=CC3(CCCC3)CC2=O)CC1
InChIKey: NMZPGTCGQWMZBC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 131.95 nM (pChEMBL 6.880000114440918)
Descriptors: MW 369.51, ALogP 3.12, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): Clc1ccccc1N1CCN(CCN2CCC3(CCCC3)CC2)CC1
InChIKey: RYACWLKZCHVEBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 361.96, ALogP 4.12, HBA 3, HBD 0, PSA 9.72, QED 0.8
Compound (SMILES): O=C1CC2(CCCC2)C(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: PBOALASTYPPBPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.35, ALogP 3.43, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N)nc3nc2N)c1
InChIKey: LOIKOLAEHONJTE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.32, ALogP 1.87, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): Cc1cc(C)c(C)c(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1C
InChIKey: NNYHIJGVHOAIGK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 392.51, ALogP 4.43, HBA 5, HBD 3, PSA 105.82, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: VOPNWXZDJKCCRE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-fused CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): O=C1CC2(C=CN1CCN1CCN(c3ccccc3Cl)CC1)CCCC2
InChIKey: XOSAFCKSDPJGTM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 20.25 nM (pChEMBL 7.690000057220459)
Descriptors: MW 373.93, ALogP 3.77, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(=N)C(OC)=C3O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C
InChIKey: FJZWVTQJLJAQAE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.5, ALogP 3.3, HBA 12, HBD 4, PSA 187.17, QED 0.35
Compound (SMILES): O=C1CCC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: GFKRSFHMVDZUAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.25, ALogP 2.26, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): Cc1cccc(C)c1-c1cc2cnc(N)nc2nc1NC(=O)NC(C)(C)C
InChIKey: GQMZTFFTTCUZAW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.45, ALogP 3.81, HBA 5, HBD 3, PSA 105.82, QED 0.64
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)Nc3ccccc3)nc2n1
InChIKey: LYJIVFCOOJRVBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 552.51, ALogP 7.18, HBA 6, HBD 3, PSA 95.07, QED 0.17
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: GCTRVFZGBTUDPW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of cyclin dependent kinase 4 (CDK4)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 504.47, ALogP 5.67, HBA 6, HBD 3, PSA 95.07, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Br)cccc1Br
InChIKey: BLWHUHULXVDXMZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 494.19, ALogP 4.72, HBA 5, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: ULIJLYCJYRQKBG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 518.49, ALogP 6.06, HBA 6, HBD 3, PSA 95.07, QED 0.3
Compound (SMILES): NC1=CC(=O)c2ccc(-c3ccccn3)nc2C1=O
InChIKey: UMMNKCUSQIKSGP-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULW8
Assay: Inhibition of recombinant wild-type PAD3 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 251.25, ALogP 1.37, HBA 5, HBD 1, PSA 85.94, QED 0.83
Compound (SMILES): NC1=CC(=O)c2ccc(-c3cccc(C(=O)O)n3)nc2C1=O
InChIKey: HAEQQPWTMBVMLJ-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC6
Assay: Inhibition of recombinant wild-type PAD1 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 295.25, ALogP 1.06, HBA 6, HBD 2, PSA 123.24, QED 0.85
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: VKLJXWNPKZRZMV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.42, ALogP 4.41, HBA 6, HBD 2, PSA 103.59, QED 0.52
Compound (SMILES): NC1=CC(=O)c2cccnc2C1=O
InChIKey: QHJBNEFEIDZZCN-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC6
Assay: Inhibition of recombinant wild-type PAD1 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 174.16, ALogP 0.3, HBA 4, HBD 1, PSA 73.05, QED 0.61
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC(C)(C)C)nc3n2)CC1
InChIKey: PAZDFSJAERQBCY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 545.52, ALogP 4.97, HBA 7, HBD 3, PSA 98.31, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CN)[C@@H](C)O)C(N)=O
InChIKey: YPFNACALNKVZNK-MFNIMNRCSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 1132.32
Compound (SMILES): Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1
InChIKey: HGIPWJYTPOHUGK-UHFFFAOYSA-N
Target: Biotin carboxylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: P37798
Assay: Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells using biotin as substrate by spectroscopic analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 395.06, ALogP 3.38, HBA 5, HBD 2, PSA 90.71, QED 0.66
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: PJPBVOAEXHKPAB-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: SUFMHSFGODDLKI-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.6, ALogP 7.55, HBA 2, HBD 0, PSA 18.46, QED 0.36
Compound (SMILES): CNCCc1c[nH]c2ccc(OC)cc12
InChIKey: NFDDCRIHMZGWBP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE assessed as amount of thiocholine released using acetylthiocholine iodide as substrate after 6 mins by Ellman's method
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 204.27, ALogP 1.94, HBA 2, HBD 2, PSA 37.05, QED 0.8
Compound (SMILES): CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: JEEFMLVJZKFOFV-FCHUYYIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 354.58, ALogP 7.55, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): COc1cc(CCN)c(OC)cc1Br
InChIKey: YMHOBZXQZVXHBM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 260.13, ALogP 1.97, HBA 3, HBD 1, PSA 44.48, QED 0.9
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCn1c(C#Cc2ccccc2)nc2c(N)ncnc21
InChIKey: AXENMZHFYBPHQF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: [3H]NECA saturation binding in CHO cells expressing human Adenosine A3 receptor
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 263.3, ALogP 1.83, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: BTJDLIRSSVCJHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 324.51, ALogP 6.92, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): CN(C(=O)C1CCc2csc3cccc1c23)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: NBUZGCOFMFQMSP-ATOJTEQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess unlabeled DAGOL to suppress mu binding.
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 438.64, ALogP 4.96, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CN(C(=O)C1CCc2c(Br)sc3cccc1c23)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: AIMWFNWWJCDYBJ-BQMNXBBOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess unlabeled DAGOL to suppress mu binding.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 517.53, ALogP 5.72, HBA 4, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): C=C1CC[C@@H]2[C@@H](C1)c1c(OC)cc(C(C)(C)CCCCCC)cc1OC2(C)C
InChIKey: BJIIKHXAZBTGLF-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.6, ALogP 7.55, HBA 2, HBD 0, PSA 18.46, QED 0.36
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WLWNRAWQDZRXMB-QBPKDAKJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human tumor necrosis factor alpha converting enzyme
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 424.43, ALogP -0.56, HBA 8, HBD 5, PSA 156.63, QED 0.32
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
InChIKey: ZTUSXMMVBQJSJX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Thymidylate synthase of Escherichia coli (Ki)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 511.53, ALogP 5.14, HBA 6, HBD 1, PSA 83.39, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)O)c1)C[C@@H]2C1CCCCC1
InChIKey: VKDAZGQQWPSRFA-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 548.68, ALogP 5.2, HBA 4, HBD 4, PSA 127.84, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-DDHJBXDOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human tumor necrosis factor alpha converting enzyme
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
InChIKey: GTATVXRFYOQYFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 357.43, ALogP 2.39, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: LIUNMFCWFYFUGQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 1 receptor
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 524.65, ALogP 5.44, HBA 6, HBD 1, PSA 93.95, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: GUTCYOKMCPFRGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPAR gamma
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.48, ALogP 4.17, HBA 6, HBD 1, PSA 81.43, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 > 75434 nM (pChEMBL 4.122000217437744)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(O)c(O)c2)n1
InChIKey: ZCMFEWUYBFMLIN-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P18065
Assay: The compound was tested for binding affinity against insulin-like growth factor binding protein 2
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 341.27, ALogP 1.99, HBA 7, HBD 5, PSA 148.18, QED 0.36
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WLWNRAWQDZRXMB-YLFCFFPRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TNF-alpha converting enzyme
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 424.43, ALogP -0.56, HBA 8, HBD 5, PSA 156.63, QED 0.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: PJPBVOAEXHKPAB-PMACEKPBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): c1ccc(-c2c[nH]c(CN3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: YLPJQEDKFKCTSE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D3 in CHO cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 317.44, ALogP 4, HBA 2, HBD 1, PSA 22.27, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): O=C(O)C(O)c1ccco1
InChIKey: RTLDJXGEOSVJEX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 142.11, ALogP 0.4, HBA 3, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): Nc1cccc2ccccc12
InChIKey: RUFPHBVGCFYCNW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 143.19, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): O=C(O)[C@@H](O)c1ccccc1
InChIKey: IWYDHOAUDWTVEP-ZETCQYMHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 0.8, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): C(#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1)c1ccccc1
InChIKey: VZNBDFOHHGDJKC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D3 in CHO cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 341.46, ALogP 3.74, HBA 2, HBD 1, PSA 22.27, QED 0.73
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 409.56
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 198.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.51
Compound (SMILES): CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NC(C(=O)O)c1ccccc1
InChIKey: KSYDBQODTVRPAE-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibitory activity was measured on recombinant human Glutathione S-transferase P
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 467.59, ALogP 1.92, HBA 6, HBD 5, PSA 158.82, QED 0.23
Compound (SMILES): COc1cc(-n2ccc3c4c(N)nc(N)nc4nc(=O)c-3c2)cc(OC)c1OC
InChIKey: PBZONEKKFAKAJA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 394.39, ALogP 1.47, HBA 10, HBD 2, PSA 140.4, QED 0.49
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl
InChIKey: DJRKCQFSAXVEED-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.2, ALogP 3.25, HBA 4, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): O=C(O)[C@H](O)c1ccccc1
InChIKey: IWYDHOAUDWTVEP-SSDOTTSWSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 0.8, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): NC(CCC(=O)NC(CSCc1ccc(Cl)cc1)C(=O)NC(C(=O)O)c1ccccc1)C(=O)O
InChIKey: BXJSPWKYSSRFEB-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibitory activity was measured on recombinant human Glutathione S-transferase P
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 508, ALogP 2.19, HBA 6, HBD 5, PSA 158.82, QED 0.28
Compound (SMILES): CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIKey: HXJDWCWJDCOHDG-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibitory activity was measured on recombinant human Glutathione S-transferase P
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 391.49, ALogP 0.18, HBA 6, HBD 5, PSA 158.82, QED 0.25
Compound (SMILES): Cc1ccc(CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCCC(=O)O)cc1
InChIKey: MBXWAPNNAOGFPH-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibitory activity was measured on recombinant human Glutathione S-transferase P
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.51, ALogP 0.5, HBA 6, HBD 5, PSA 158.82, QED 0.31
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YFXAPTTTXDTWSV-QBPKDAKJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human tumor necrosis factor alpha converting enzyme
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.43, ALogP -0.69, HBA 7, HBD 5, PSA 147.4, QED 0.33
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: LQZDEWIIFWHTLX-BRSBDYLESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human tumor necrosis factor alpha converting enzyme
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 438.46, ALogP -0.77, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2C(=O)NOC2=O)cc1
InChIKey: QBQLYIISSRXYKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity for Human PPAR gamma receptor in transcriptional activation assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 392.41, ALogP 3.02, HBA 6, HBD 1, PSA 90.66, QED 0.62
Compound (SMILES): COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
InChIKey: IEWAGORIVPFRDB-FBHWMOSWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 654.83, ALogP 0.65, HBA 9, HBD 5, PSA 183.6, QED 0.13
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: IRYFCWPNDIUQOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 356.44, ALogP 3.62, HBA 4, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: RZADSRPQWMYEEU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase (TS)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 440.46, ALogP 2.39, HBA 7, HBD 5, PSA 181.77, QED 0.33
Compound (SMILES): Cc1cccc2c1/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: CTDIFTBJDVQHSA-XFFZJAGNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity was tested against Src protein tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.31, ALogP 2.53, HBA 3, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: NRXJRPGNKFISAO-WDZFZDKYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity was tested against Src protein tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.18, ALogP 2.98, HBA 3, HBD 2, PSA 71.19, QED 0.61
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: PMMLCFGXGRUZOU-WDZFZDKYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity was tested against Src protein tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 314.73, ALogP 2.87, HBA 3, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): CN1Cc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: QMEAXKMTOSHGKG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: ATXQKLAYIZHIBL-WDZFZDKYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity was tested against Src protein tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.27, ALogP 2.36, HBA 3, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): Oc1cc2c(cc1Cl)CNCC2c1ccccc1
InChIKey: MGAQDUSMABIJCH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 259.74, ALogP 3.28, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CCCN1CCc2cc(Cl)c(O)cc2C1c1ccccc1
InChIKey: UCVFZVSEYSSSHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine (D2) receptor
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 301.82, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Oc1cc2c(cc1Cl)CCNC2c1ccccc1
InChIKey: VXQGSKLYCJFAKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine (D2) receptor
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 259.74, ALogP 3.28, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: HYFAEVUXFBZHKP-JYRVWZFOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity was tested against Src protein tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.42, ALogP 1.47, HBA 5, HBD 2, PSA 108.57, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: HHNLJCDJQYVVOF-WDZFZDKYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity was tested against Src protein tyrosine kinase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 359.36, ALogP 0.87, HBA 5, HBD 3, PSA 131.35, QED 0.54
Compound (SMILES): CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: RCSLUNOLLUVOOG-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 321.88, ALogP 4.52, HBA 3, HBD 1, PSA 23.96, QED 0.65
Compound (SMILES): COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O
InChIKey: YJRLSCDUYLRBIZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.31, ALogP 2.14, HBA 7, HBD 3, PSA 113.29, QED 0.58
Compound (SMILES): C#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1
InChIKey: VOPNYIHLMCVSPL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D3 in CHO cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 265.36, ALogP 2.32, HBA 2, HBD 1, PSA 22.27, QED 0.86
Compound (SMILES): N#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1
InChIKey: IKBANCXZZJPIEB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D3 in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 266.35, ALogP 2.21, HBA 3, HBD 1, PSA 46.06, QED 0.93
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2c1ccccc1
InChIKey: NACOKSRFWNZWTN-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 533.07, ALogP 5.62, HBA 3, HBD 3, PSA 90.54, QED 0.4
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: GOQIUYAAAGKJRE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 443.53, ALogP 4.12, HBA 6, HBD 1, PSA 83.39, QED 0.45
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
InChIKey: QKICWELGRMTQCR-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.88, ALogP 4.81, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): Cc1c(C2CCN(CCc3ccccc3)CC2)noc1-c1ccc(Cl)cc1
InChIKey: QDMAKDIDFJTXEL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.92, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.57
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)noc1C1CCN(CCc2ccccc2)CC1
InChIKey: CCWCGSVNRVVPNM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.92, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.57
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: ADERJSHNQMYPEE-GHXNOFRVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity was tested against Src protein tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 310.31, ALogP 2.23, HBA 4, HBD 2, PSA 80.42, QED 0.66
Compound (SMILES): NC1=CC(=O)C(=O)c2ccccc21
InChIKey: IGONFFFOEMASIA-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 173.17, ALogP 0.75, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): O=C1C=C(C2CCCCC2)c2ccccc2C1=O
InChIKey: BLDVOPPOHQOEHQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against recombinant human Cdc25B using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 240.3, ALogP 3.42, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)O
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): COC(=O)c1ccc(C2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: BRCFETUVTSSJSP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against recombinant human Cdc25B using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 292.29, ALogP 2.67, HBA 4, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2ccccc21
InChIKey: MDIRLWZOKMHIJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with L100I (Nonnucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 356.32, ALogP 5.31, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): c1ccc2c(CN3CCCCC3)c[nH]c2c1
InChIKey: HPKXPFRRVVWAPD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.31, ALogP 3.15, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): c1ccc(N2CCN(Cc3ccc[nH]3)CC2)cc1
InChIKey: DCDSVYQQSBWIRG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D3 in CHO cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 241.34, ALogP 2.34, HBA 2, HBD 1, PSA 22.27, QED 0.89
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75