jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of p21 protein level in human primary B-CLL cells at 300 uM after 24 to 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: B-CLL
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NCCN(CCNC(=O)C(Cl)Cl)CCNC(=O)C(Cl)Cl)C(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL3754261
- Molecule type: Small molecule
- Molecular weight: 479.02
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.54
- LogP: 1.05
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.37

## 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: O=C(O)C(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL13960
- Preferred name: DICHLOROACETIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 128.94
- Heavy atoms: 6
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 0.87
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DAT
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1cccc(CCCN2CCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL2030637
- Molecule type: Small molecule
- Molecular weight: 207.29
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3309; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: c1ccc(CCN2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2030635
- Molecule type: Small molecule
- Molecular weight: 175.28
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.32
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzymatic Inhibitory Activity Assay: 1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS. 2. Compound was formulated in 100% DMSO in a concentration gradient, deposited to a 384-well plate to make final DMSO concentration of 1%. 3. PI3Kα and PI3Kδ enzymes were diluted to be the optimum concentration with the following buffer: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS, 2 mM DTT. Transferred to a 384-well plate and incubated with the compound for a certain time. 4. Substrate was diluted to an optimum concentration with following buffer: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS, 2 mM DTT, 50 μM PIP2, Km ATP. The reaction was performed in a 384-well plate for 1 h at room temperature for PI3Kα and 2 hrs at room temperature for PI3Kδ. 5. Read the conversion rate using Caliper Reader, and calculate the inhibition rate as the average of two tests.
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2c1CN1CCN(C(=O)[C@@H](C)O)CC1
- Properties:
- ChEMBL ID: CHEMBL4112511
- Molecule type: Small molecule
- Molecular weight: 498.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 133.83
- LogP: 0.9
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56; units nM; pChEMBL 7.25; comment 445579

## Query Molecule B
- Canonical SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3ccoc23)cn1
- Properties:
- ChEMBL ID: CHEMBL3980779
- Molecule type: Small molecule
- Molecular weight: 298.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 103.19
- LogP: 1.1
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
- Assay organism: Homo sapiens
- Assay cell type: P815
- Target name: Tryptophan 2,3-dioxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCn1nnc2ccc(-c3c[nH]c4ccccc34)cc21
- Properties:
- ChEMBL ID: CHEMBL4870450
- Molecule type: Unknown
- Molecular weight: 305.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.74
- LogP: 3.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1640; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: c1ccc2c(-c3ccc4nnn(CC5CCNCC5)c4c3)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4852682
- Molecule type: Unknown
- Molecular weight: 331.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.53
- LogP: 3.58
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cathepsin L2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nccc1-c1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)c1
- Properties:
- ChEMBL ID: CHEMBL559248
- Molecule type: Small molecule
- Molecular weight: 387.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 99.81
- LogP: 2.07
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.61

## 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 IC50; relation =; value 3162.28; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)C(=O)Nc1nccs1
- Properties:
- ChEMBL ID: CHEMBL187864
- Molecule type: Small molecule
- Molecular weight: 579.65
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 115.21
- LogP: 5.93
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human coxsackievirus B1 infected in african green monkey Vero cells after 24 to 36 hrs by MTS-based CPE reduction assay
- Assay organism: Coxsackievirus B1
- Assay cell type: Vero
- Target name: Coxsackievirus B1
- Target type: ORGANISM
- Target organism: Coxsackievirus B1

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(C(=O)NNc2c(Cl)cccc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3781846
- Molecule type: Small molecule
- Molecular weight: 324.21
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 44.37
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.3; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: Cc1cccc(C)c1NNC(=O)c1ccc(C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL3780944
- Molecule type: Small molecule
- Molecular weight: 296.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 4.36
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards alpha-1A adrenergic receptor expressed in human embryonic kidney (HEK293) cells
- Assay organism: Homo sapiens
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N(NC2=NCCN2)c2cccc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL194849
- Molecule type: Small molecule
- Molecular weight: 282.35
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 59.89
- LogP: 2.3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 26.8; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: Cc1ccc(N(NC2=NCCO2)c2cccc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL370818
- Molecule type: Small molecule
- Molecular weight: 283.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 57.09
- LogP: 2.73
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HSP70 in human HCT116 cells assessed as reduction of He2 protein levels after 24 hrs by Western blot
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL516197
- Molecule type: Small molecule
- Molecular weight: 282.26
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 165.56
- LogP: -2.4
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.4

## 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: N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL470334
- Molecule type: Small molecule
- Molecular weight: 556.41
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 164.36
- LogP: 3.04
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Balb/C nude mouse implanted with human UM1 cells assessed as loss of body weight at 1 mg, ip qd for 4 weeks
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)c4ccc(Cl)c(Cl)c4)cc3)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4217539
- Molecule type: Small molecule
- Molecular weight: 588.58
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 7.92
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1276308
- Preferred name: MIFEPRISTONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 429.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 5.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LMWPTP (unknown origin) using DiFMUP as substrate at 100 uM incubated for 30 mins followed by substrate addition at pH 6.5 by standard phosphatase assay based fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Dual specificity protein phosphatase 22
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1C=O)CC(O)OC2=O
- Properties:
- ChEMBL ID: CHEMBL454811
- Molecule type: Small molecule
- Molecular weight: 222.2
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 0.54
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.58

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)Cc2c(O)c(C=O)c3c(c2C1)C(=O)OC(O)C3
- Properties:
- ChEMBL ID: CHEMBL506661
- Preferred name: ILLUDALIC ACID
- Molecule type: Small molecule
- Molecular weight: 276.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 1.36
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Type-2 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)Nc2nc3ccccc3s2)s1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5555866
- Molecular weight: 622.72
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.18
- LogP: 6.9
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)Nc2nccs2)s1
- Properties:
- ChEMBL ID: CHEMBL5566519
- Molecular weight: 458.63
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.88
- LogP: 5.12
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Target name: Streptococcus pneumoniae
- Target type: ORGANISM
- Target organism: Streptococcus pneumoniae

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN2c3c(cc4c(-n5cncn5)ncnc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4475191
- Molecule type: Unknown
- Molecular weight: 466.43
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 144.23
- LogP: 0.24
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=S)NC3=O)[C@H]2[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4459493
- Molecule type: Unknown
- Molecular weight: 503.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 126.24
- LogP: 1.37
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GABAA assessed as enhancement of channel current
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL14060
- Preferred name: PHENOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 94.11
- Heavy atoms: 7
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 1.39
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: CC(C)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL30018
- Molecule type: Small molecule
- Molecular weight: 136.19
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 2.52
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against Plasmodium berghei KBG 173 infected in mouse assessed as cured animal from parasite infection at 160 mg/kg
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: C/C(=N/NC(=S)N1CCN(C)CC1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL3251007
- Molecule type: Small molecule
- Molecular weight: 277.4
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.76
- LogP: 0.93
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.49

## 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: C/C(=N/NC(=S)N1CCC(Cc2ccccc2)CC1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL3250994
- Molecule type: Small molecule
- Molecular weight: 352.51
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.52
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NHDF cells by CellTiter-Glo 2 assay
- Assay organism: Homo sapiens
- Assay cell type: NHDF
- Target name: NHDF
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCn1cc(-c2cccs2)c2c(N)ncnc21)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL5416741
- Molecular weight: 732.84
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 159.69
- LogP: 6.21
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCn1cc(-c2ccco2)c2c(N)ncnc21)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL5426039
- Molecular weight: 716.78
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 172.83
- LogP: 5.75
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.46