jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against coxsackievirus B3 infected in human H1-HeLa cells assessed as reduction in cytopathic effect incubated for 48 hrs
- Assay organism: Coxsackievirus B3
- Assay cell type: H1-HeLa
- Target name: Coxsackievirus B3
- Target type: ORGANISM
- Target organism: Coxsackievirus B3

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1F
- Properties:
- ChEMBL ID: CHEMBL5618151
- Molecular weight: 440.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.59
- LogP: 3.87
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 37; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: Cc1nn2c(NCc3cccc(S(C)(=O)=O)c3)ccnc2c1-c1ccc(O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5619521
- Molecular weight: 426.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.59
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to CRNB/SOS1 (unknown origin) assessed as ternary complex formation by HTRF method
- Assay organism: Homo sapiens
- Target name: Protein cereblon/SOS1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)N2CCC3(CCC(CN4CCC(C(=O)N5CCC(c6cc7c(N[C@H](C)c8cc(N)cc(C(F)(F)F)c8)ncnc7n(C)c6=O)CC5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5559965
- Molecular weight: 969.12
- Heavy atoms: 70
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 188.33
- LogP: 7.09
- Rotatable bonds: 10
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.14

## 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: COc1ccc(C(=O)N2CCC3(CCC(CN4CCN(C(=O)[C@H]5CC[C@H](c6cc7c(N[C@H](C)c8cc(N)cc(C(F)(F)F)c8)ncnc7n(C)c6=O)CC5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5561874
- Molecular weight: 969.12
- Heavy atoms: 70
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 188.33
- LogP: 7.09
- Rotatable bonds: 10
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]BTA1 from amyloid beta (1 to 40) peptide by ELISA
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL512441
- Molecule type: Small molecule
- Molecular weight: 401.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.83
- LogP: 4.54
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17.2; units nM; pChEMBL 7.76

## Query Molecule B
- Canonical SMILES: Cc1cccc(C(=O)Nc2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL456037
- Molecule type: Small molecule
- Molecular weight: 371.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.37
- LogP: 5.12
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
- Assay organism: Cavia porcellus
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL52333
- Preferred name: ROLOFYLLINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 356.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.68
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.9

## 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 Ki; relation =; value 1.3; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: Cn1c(=O)c2nc(C(C3CC3)C3CC3)[nH]c2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL106937
- Molecule type: Small molecule
- Molecular weight: 274.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.68
- LogP: 0.86
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxic activity against human AC16 cells assessed as cell detachment from substratum at 1 uM after 24 hrs by phase contrast microscopic method
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](OC(=O)[C@H](Cc3ccccc3)n3[se]c4ccccc4c3=O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
- Properties:
- ChEMBL ID: CHEMBL4276794
- Molecule type: Small molecule
- Molecular weight: 744.74
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 136.04
- LogP: 4.8
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.21

## 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: Cc1ccc2c(=O)n([C@@H](Cc3ccccc3)C(=O)O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4[C@H](O)C(=O)[C@]4(C)[C@@H](c6ccc(=O)oc6)CC[C@]54O)C3)[se]c2c1
- Properties:
- ChEMBL ID: CHEMBL4282924
- Molecule type: Small molecule
- Molecular weight: 758.77
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 136.04
- LogP: 5.11
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human MDA-MB-436 cells assessed as cell growth inhibition incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-436
- Target name: MDA-MB-436
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CC/C=C1\c2ccccc2COc2ccc(CC(=O)NN)cc21
- Properties:
- ChEMBL ID: CHEMBL4521985
- Molecule type: Unknown
- Molecular weight: 351.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.59
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@]2(C)CC[C@H](CBr)[C@]12O
- Properties:
- ChEMBL ID: CHEMBL5275643
- Molecular weight: 261.11
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 1.39
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC in human HeLa cell nuclear extract by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(NC(=O)CCCCC/C=C(\F)CS)cc1
- Properties:
- ChEMBL ID: CHEMBL596660
- Molecule type: Small molecule
- Molecular weight: 324.46
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 32.34
- LogP: 4.42
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: O=C(NCCCCC/C=C(\F)CS)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL609609
- Molecule type: Small molecule
- Molecular weight: 281.4
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 3.76
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC in human K562 cells
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## 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: O=C(CCCCCCC(=O)NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)NO
- Properties:
- ChEMBL ID: CHEMBL2387320
- Molecule type: Unknown
- Molecular weight: 1305.2
- Heavy atoms: 89
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 37
- TPSA: 612.25
- LogP: -14.26
- Rotatable bonds: 15
- Ring count: 21
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli 458 B4 by agar diffusion assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: NC(=O)C1=C(N)[C@@H](O)[C@H](O)[C@@H](Nc2cc3nc4cc(CO)ccc4oc-3cc2=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL1224596
- Preferred name: PITUCAMYCIN
- Molecule type: Small molecule
- Molecular weight: 426.39
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 202
- LogP: -1.43
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.21

## 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: O=C(CO)Nc1cc2nc3cc(CO)ccc3oc-2cc1=O
- Properties:
- ChEMBL ID: CHEMBL1224595
- Preferred name: CHANDRANANIMYCIN D
- Molecule type: Small molecule
- Molecular weight: 300.27
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.66
- LogP: 0.72
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Suppression of LPS-induced morphological changes in mouse BV2 cells at 5 uM pre-incubated before LPS stimulation by phase contrast microscopy
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1COCCN1c1ccc(/N=C\c2cn(C(=O)c3ccc(Cl)cc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4175340
- Molecule type: Small molecule
- Molecular weight: 457.92
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.9
- LogP: 5.1
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.4

## 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=C1COCCN1c1ccc(/N=C/c2cn(CCCn3cc(/C=N/c4ccc(N5CCOCC5=O)cc4)c4ccccc43)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4161297
- Molecule type: Small molecule
- Molecular weight: 678.79
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.66
- LogP: 6.91
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of PDC (unknown origin) assessed as NADH formation
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(-c2ccc(C(=O)C(Cl)Cl)cc2)cc1[N+](=O)[O-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL4278133
- Molecule type: Small molecule
- Molecular weight: 737.41
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 86.51
- LogP: 4.93
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.03

## 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: O=C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(-c2ccc(C(=O)C(Cl)Cl)cc2)cc1[N+](=O)[O-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL4278526
- Molecule type: Small molecule
- Molecular weight: 723.39
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 86.51
- LogP: 4.54
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4116008
- Preferred name: CERDULATINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 445.55
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 133.55
- LogP: 1.37
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1287853
- Preferred name: FEDRATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 524.69
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.48
- LogP: 4.82
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
- Assay organism: Homo sapiens
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)CCC2NC(=O)Nc1cccc2[nH]ncc12
- Properties:
- ChEMBL ID: CHEMBL253361
- Molecule type: Small molecule
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 69.81
- LogP: 3.68
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc2[nH]ncc12)NC1CCc2c1cccc2N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL253360
- Molecule type: Small molecule
- Molecular weight: 377.45
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.28
- LogP: 3.21
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against African green monkey Vero cells up to 50 uM
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cnc(/C=C/c2ccc(Cl)cc2)n1CCn1cc(-c2ccccn2)nn1
- Properties:
- ChEMBL ID: CHEMBL4247126
- Molecule type: Small molecule
- Molecular weight: 421.85
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 104.56
- LogP: 3.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.33

## 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: O=[N+]([O-])c1cnc(/C=C/c2ccc(F)cc2)n1CCn1cc(COc2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4240382
- Molecule type: Small molecule
- Molecular weight: 434.43
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 3.97
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@H](O)[C@H]2O[C@@]3(C)OC(=O)[C@@]12[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL3105531
- Molecule type: Small molecule
- Molecular weight: 228.24
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: -0.2
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61000; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: C[C@@H](O)[C@@H](O)[C@]12C(=O)O[C@H](C=C[C@@H]1C)[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL3105532
- Molecule type: Small molecule
- Molecular weight: 228.24
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: -0.79
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.28