jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Leishmania infantum
- Assay organism: Leishmania infantum
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cn2c(n1)[S+]([O-])CC(OCc1ccc(OC(F)(F)F)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL480569
- Molecule type: Small molecule
- Molecular weight: 391.33
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 102.48
- LogP: 2.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cn2c(n1)SCC(OCc1ccc(OCc3ccccc3)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL480728
- Molecule type: Small molecule
- Molecular weight: 397.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.42
- LogP: 4.06
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
- Assay cell type: CHO
- Target name: Corticotropin-releasing factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)N(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL3728921
- Molecule type: Small molecule
- Molecular weight: 496.93
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 6.11
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: Cn1c(=O)n(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3727446
- Molecule type: Small molecule
- Molecular weight: 465.9
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 56.03
- LogP: 5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to displace binding of [3H]AMPA to recombinant human Ionotropic glutamate receptor AMPA 2
- Target name: Glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
- Properties:
- ChEMBL ID: CHEMBL14935
- Preferred name: TEZAMPANEL ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 279.34
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.79
- LogP: 0.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
- Properties:
- ChEMBL ID: CHEMBL222519
- Preferred name: NBQX
- Molecule type: Small molecule
- Molecular weight: 336.29
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 169.54
- LogP: 0.75
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant COX-2 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2cccc(Cl)c2)nn1S(=O)(=O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4871538
- Molecule type: Unknown
- Molecular weight: 348.81
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.19
- LogP: 3.68
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(C)n(S(=O)(=O)Oc3ccc(I)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4871081
- Molecule type: Unknown
- Molecular weight: 454.29
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.19
- LogP: 3.94
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of Cy5 from recombinant human biotin-labeled factor B expressed in drosophila cells after 2 hrs by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Complement factor B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C)c2[nH]ccc2c1C(C)(C)c1nc2cc(C#N)cnc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3927308
- Molecule type: Small molecule
- Molecular weight: 345.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.38
- LogP: 3.95
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: CNC(c1nc2ccc(C#N)cc2[nH]1)(c1c(C)cc(C)cc1OC)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4247942
- Molecule type: Small molecule
- Molecular weight: 388.39
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 73.73
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]prazosin from adrenergic alpha1 receptor in rat cortical membranes
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1C2CC=CCC2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL239898
- Molecule type: Small molecule
- Molecular weight: 435.49
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 73; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: CC1(C)CC(=O)N(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL239259
- Molecule type: Small molecule
- Molecular weight: 425.5
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 3.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]U69593 from KOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5176887
- Molecular weight: 638.77
- Heavy atoms: 47
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 183.64
- LogP: 2.83
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8620; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL5182849
- Molecular weight: 589.69
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 180.99
- LogP: 1.95
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Lanosterol synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL324162
- Molecule type: Small molecule
- Molecular weight: 564.45
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.14
- LogP: 5.59
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.7; units nM; pChEMBL 8.24

## Query Molecule B
- Canonical SMILES: CCN(CCO)C[C@H]1CC[C@H](CCN(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2164236
- Molecule type: Small molecule
- Molecular weight: 622.63
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 185.14
- LogP: 3.4
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HPDE cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HPDE
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc2cccnc12)c1cnccn1
- Properties:
- ChEMBL ID: CHEMBL2097911
- Molecule type: Small molecule
- Molecular weight: 250.26
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.77
- LogP: 2.28
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A virus A/WSN/1933(H1N1) infected in BALB/c mouse assessed as protection against virus-induced body weight loss at 10 mg/kg/day, po bid for 5 days followed by viral infection at 4 hrs post first dose measured 8 days post infection
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(P(=O)(O)O)C[C@H](N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL2206456
- Preferred name: TAMIPHOSPHOR
- Molecule type: Small molecule
- Molecular weight: 320.33
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 121.88
- LogP: 0.86
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.54

## 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: CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
- Properties:
- ChEMBL ID: CHEMBL2206458
- Preferred name: TAMIPHOSPHOR MONOETHYL ESTER
- Molecule type: Small molecule
- Molecular weight: 348.38
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.88
- LogP: 1.9
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SEM cells assessed as cell death measured after 72 hrs by resazurin dye based assay
- Assay organism: Homo sapiens
- Assay cell type: SEM
- Target name: SEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1n[nH]c2cc(F)c3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
- Properties:
- ChEMBL ID: CHEMBL4869569
- Molecule type: Unknown
- Molecular weight: 389.36
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.25
- LogP: 4.85
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 111; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: Fc1cc2[nH]ncc2c2c3c(c(-c4cn[nH]c4)nc12)CCCC3
- Properties:
- ChEMBL ID: CHEMBL4873799
- Molecule type: Unknown
- Molecular weight: 307.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.25
- LogP: 3.52
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of ERK1
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1nc(-c2ccccn2)sc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4516611
- Preferred name: BTZO-1
- Molecule type: Unknown
- Molecular weight: 240.29
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.85
- LogP: 2.72
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## 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 % Control; relation =; value 80; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1643772
- Preferred name: CRTH2-negative-control
- Molecule type: Small molecule
- Molecular weight: 494.57
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 113.75
- LogP: 2.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in beagle dog liver microsomes assessed as DPH-123554 metabolite level at 100 uM after 1 hr in presence of NADPH
- Assay organism: Canis lupus familiaris
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(O)nc3C)c(C)nn12
- Properties:
- ChEMBL ID: CHEMBL3542293
- Molecule type: Small molecule
- Molecular weight: 326.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.23
- LogP: 3.03
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.77

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2c(C)nn3c(N)nc(C)nc23)c(C)n1
- Properties:
- ChEMBL ID: CHEMBL3542241
- Molecule type: Small molecule
- Molecular weight: 284.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.22
- LogP: 1.7
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Dissociation constant in high affinity sites where the binding is in 50 mM phosphate buffer for Alpha-2 adrenergic receptor
- Target name: Adrenergic receptor alpha-2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL31410
- Preferred name: CORYNANTHEINE
- Molecule type: Small molecule
- Molecular weight: 354.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.56
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 25000; units nM; pChEMBL 4.6
- type Kd; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL15245
- Preferred name: YOHIMBINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 354.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.56
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of protein phosphatase 2A (PP2A) was determined by standard phosphorylase inhibition assay
- Assay organism: Oryctolagus cuniculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](OC)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL289752
- Molecule type: Small molecule
- Molecular weight: 514.61
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 156.66
- LogP: 1.86
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: CO[C@@H](CO)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL40942
- Molecule type: Small molecule
- Molecular weight: 330.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.36
- LogP: -0.29
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.48