jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-YM 09151 from african green monkey Dopamine receptor D2
- Assay organism: monkey
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Chlorocebus aethiops

## Reference Molecule A
- Canonical SMILES: c1ccc(-n2ccc(CN3CCN(c4ccccn4)CC3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL343466
- Molecule type: Small molecule
- Molecular weight: 318.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 24.3
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL54
- Preferred name: HALOPERIDOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tyk2 Inhibition Assay: Compounds of Formula I were screened for their ability to inhibit Tyk2 using the general enzyme inhibition assay method, in which the assay mixture contained 1 mM ATP, 8 μM Omnia® Y12 peptide (Catalog # IVGN KPZ3121C; Invitrogen Corporation, Carlsbad, Calif.) and 1 nM Tyk2 in a total volume of 25 μL. Human Tyk2 kinase domain, comprising amino acids 886 to 1187 with 10 additional histidine residues (histidine tag) on the carboxy terminus, was expressed and purified from bacculovirus in-house at Array BioPharma Inc. (Boulder, Colo.). The histidine tag was cleaved after purification using standard conditions.
- Assay organism: Homo sapiens
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CCC[C@H]1n1cc(-c2nc(-c3cnn(C[C@@H](O)CO)c3)cn3nccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL5949489
- Molecular weight: 407.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.29
- LogP: 2.17
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26; comment 939348
- type IC50; relation =; value 55; units nM; pChEMBL 7.26; comment 939352

## Query Molecule B
- Canonical SMILES: CCC(CC)n1cc(-c2nc(-c3cnn(CCN4CCC(CO)CC4)c3)cn3nccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL5925645
- Molecular weight: 462.6
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.3
- LogP: 3.52
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida glabrata ATCC 48435 at 128-0.01ug/ml spectroscopy analysis
- Assay organism: Nakaseomyces glabratus
- Target name: Nakaseomyces glabratus
- Target type: ORGANISM
- Target organism: Nakaseomyces glabratus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)CC1=O
- Properties:
- ChEMBL ID: CHEMBL1289437
- Molecule type: Small molecule
- Molecular weight: 444.7
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 7.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type GI; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@]12C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]45)[C@@]3(C)C[C@H]1O2
- Properties:
- ChEMBL ID: CHEMBL1289548
- Molecule type: Small molecule
- Molecular weight: 444.7
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.83
- LogP: 7.38
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human cloned CB1 receptor by [35S]GTPgammaS binding assay
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)N[C@H]2CC3CC[C@@]2(C)C3(C)C)cc1S(=O)(=O)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL255096
- Molecule type: Small molecule
- Molecular weight: 420.58
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 2.96
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL256752
- Molecule type: Small molecule
- Molecular weight: 483.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 4.57
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on GSH expression in human PC-3 cells incubated for 24 hrs by mercury orange based red fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4856381
- Molecule type: Unknown
- Molecular weight: 287.45
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.59
- LogP: 5.17
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C/N=C1\CC[C@H]2[C@@H]3CC[C@H]4C=CCC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4859006
- Molecule type: Unknown
- Molecular weight: 285.48
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.36
- LogP: 5.27
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at alpha2-adrenergic receptor in prefrontal cortex of human brain assessed as increase in UK14304 EC50 for [35S]GTPgammaS binding after 120 mins by liquid scintillation spectrometric analysis
- Assay organism: Homo sapiens
- Assay tissue: Prefrontal cortex
- Target name: Alpha-2A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(NC(=N)N)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3289540
- Molecule type: Small molecule
- Molecular weight: 215.68
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 71.13
- LogP: 1.81
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(/N=C(/N)NCc2ccco2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3289532
- Molecule type: Small molecule
- Molecular weight: 294.79
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.79
- LogP: 2.5
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HGC27 cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HGC-27
- Target name: HGC-27
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)[nH]c1c(C)nccc12
- Properties:
- ChEMBL ID: CHEMBL269538
- Preferred name: HARMINE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 212.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 3.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3520; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc(Cn3cc(CN4C(=O)c5cccc6cccc(c56)C4=O)nn3)cc3c2[nH]c2ccccc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4474410
- Molecule type: Unknown
- Molecular weight: 594.63
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 115.23
- LogP: 5.99
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Noncompetitive inhibition of PKA assessed as [gamma-32P]ATP labeling of kemptide by liquid scintillation counting
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](N(C)C(=O)CCC(=O)NCCCOCCCNC(=O)COCC(=O)N[C@H]2CSSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)NC2=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL607549
- Molecule type: Small molecule
- Molecular weight: 1763.08
- Heavy atoms: 125
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 21
- TPSA: 521.28
- LogP: 0.99
- Rotatable bonds: 31
- Ring count: 11
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL608706
- Molecule type: Protein
- Molecular weight: 984.22
- Heavy atoms: 68
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 13
- TPSA: 363.81
- LogP: -2.6
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of human HL60 differentiation assessed as cells reducing nitro blue tetrazolium
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)CC)CC[C@@H]23)C[C@@H](O)/C(=C\CCO)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1830165
- Molecule type: Small molecule
- Molecular weight: 400.6
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.09
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL846
- Preferred name: CALCITRIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.65
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2179435
- Molecule type: Protein
- Molecular weight: 1051.39
- Heavy atoms: 74
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 12
- TPSA: 425.71
- LogP: -1.13
- Rotatable bonds: 37
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1ccc(O[C@H]2C[C@@H]([18F])C2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2314665
- Molecule type: Small molecule
- Molecular weight: 252.28
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.55
- LogP: 1.52
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
- Assay organism: Homo sapiens
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC(Cc1cccc(OCCc2ccccc2)c1OCCc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1819393
- Molecule type: Small molecule
- Molecular weight: 446.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 6.36
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4900; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: CCCCC(Sc1nc(OCCC2CCCCC2)cc(OCCC2CCCCC2)n1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1171834
- Molecule type: Small molecule
- Molecular weight: 478.7
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.54
- LogP: 6.91
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine brain tubulin polymerization preincubated for 15 mins by turbidimetric analysis
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nc(C)sc2-c2ccc3ccccc3c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2207715
- Molecule type: Small molecule
- Molecular weight: 391.49
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.58
- LogP: 5.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CNc1nc(-c2cc(OC)c(OC)c(OC)c2)c(-c2ccc(C)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL2207706
- Molecule type: Small molecule
- Molecular weight: 370.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 52.61
- LogP: 4.85
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiparkinsonian activity in mouse assessed as reversal of haloperidol-induced catalepsy at 3 mg/kg, po after 1 hr
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1nc(-c2cnco2)nc2sc(Cc3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL2377229
- Molecule type: Small molecule
- Molecular weight: 308.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.83
- LogP: 3.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1nc(-c2ncco2)nc2sc(Cc3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL2377228
- Molecule type: Small molecule
- Molecular weight: 308.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.83
- LogP: 3.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at rat mGluR3 receptor expressed in HEK293 cells at 30 uM by IP-1 HTRF assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@]1(C[C@H](N)C(=O)O)C[C@@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5558260
- Molecular weight: 187.19
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.1
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@]1(C(=O)O)C[C@@H]1[C@H](N)C(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL5557914
- Molecular weight: 223.66
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 0.32
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 60 mins by caliper microfluidic mobility shift assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4161650
- Molecule type: Small molecule
- Molecular weight: 377.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.22
- LogP: 4.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230.14; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccccc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4168154
- Molecule type: Small molecule
- Molecular weight: 364.38
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.11
- LogP: 3.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.28