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: Cytotoxicity against human RPMI 1788 cells assessed as cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL485455
- Molecule type: Small molecule
- Molecular weight: 452.55
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.97
- LogP: 4.22
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)C(=O)[C@H]5O[C@]54[C@]3(C)[C@H](OC(=O)c3ccccc3)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1774391
- Molecule type: Small molecule
- Molecular weight: 528.65
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.11
- LogP: 5.92
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild-type B-RAF (unknown origin)
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL5591160
- Molecular weight: 507.52
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.28
- LogP: 5.35
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 8.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhimurium TA98 at 30 to 5000 ug in presence of S9 metabolic activation system for 48 hrs by ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(O)[C@@H]1CCN(c2cnc(C(F)(F)F)c(N)c2)C1
- Properties:
- ChEMBL ID: CHEMBL5197446
- Molecular weight: 289.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.38
- LogP: 2.28
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.88

## 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)(O)[C@@H]1CCN(c2cc(N)c(C(F)(F)F)cn2)C1
- Properties:
- ChEMBL ID: CHEMBL5201563
- Molecular weight: 289.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.38
- LogP: 2.28
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1OCCNCC1CSC(c2ccccc2)(c2ccccc2)O1
- Properties:
- ChEMBL ID: CHEMBL1083182
- Molecule type: Small molecule
- Molecular weight: 421.56
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 39.72
- LogP: 4.7
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 20.89; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: COc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
- Properties:
- ChEMBL ID: CHEMBL1082862
- Molecule type: Small molecule
- Molecular weight: 405.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 48.95
- LogP: 3.98
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of PKC in human platelet assessed as phosphorylation of p38 at 0.1 uM measured after 10 mins by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Protein kinase C (PKC)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL279115
- Preferred name: PHORBOL MYRISTATE ACETATE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 616.84
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 5.75
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.12

## 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=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL1863513
- Preferred name: INGENOL MEBUTATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 430.54
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 2.33
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Homo sapiens (human) cyclophilin A PPIase activity expressed in Escherichia coli BL21(DE3) using Suc-AAPF-pNA as substrate measured after 6 secs for 20 secs by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Peptidyl-prolyl cis-trans isomerase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL489041
- Molecule type: Small molecule
- Molecular weight: 424.96
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.12
- LogP: 4.41
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(Cl)c3)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL489022
- Molecule type: Small molecule
- Molecular weight: 422.92
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.26
- LogP: 4.25
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C19
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL1778481
- Molecule type: Small molecule
- Molecular weight: 564.69
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 113.32
- LogP: 6.53
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL1778587
- Molecule type: Small molecule
- Molecular weight: 553.66
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 113.57
- LogP: 6.73
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Phytophthora capsici assessed as fungal growth inhibition at 0.3 to 0.5 mM after 0.5 to 4.5 days
- Assay organism: Phytophthora capsici
- Target name: Phytophthora capsici
- Target type: ORGANISM
- Target organism: Phytophthora capsici

## Reference Molecule A
- Canonical SMILES: CCCCCCC(O)C(O)/C=C/C(O)CCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL2271639
- Preferred name: TIANSHIC ACID
- Molecule type: Small molecule
- Molecular weight: 330.47
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 3.02
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.27

## 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: CCCCCCC(O)C(O)/C=C/C(O)CCCCCCC(=O)OCC(O)CO
- Properties:
- ChEMBL ID: CHEMBL2271640
- Molecule type: Small molecule
- Molecular weight: 404.54
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 127.45
- LogP: 1.83
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cardiotoxicity in anesthetized Beagle dog assessed as effect on heart rate administered for 2 days as 45 mins iv infusion followed by compound washout and subsequent adrenaline dosing for 2 days as 10 mins iv infusion
- Assay organism: Canis lupus familiaris
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn4c3C(=O)NCC4)cc2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL4542281
- Molecule type: Unknown
- Molecular weight: 446.51
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.77
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## 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: Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL4563459
- Molecule type: Unknown
- Molecular weight: 506.61
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 131
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Transcriptional enhancer factor TEF-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CN1Cc2ccc(F)c(Nc3cccc(C(F)(F)F)c3)c2C1
- Properties:
- ChEMBL ID: CHEMBL5432067
- Molecular weight: 321.28
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 39.06
- LogP: 4.38
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.66

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)c1c3n2CCNC3CCC1
- Properties:
- ChEMBL ID: CHEMBL32350
- Preferred name: PIRLINDOLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 226.32
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 16.96
- LogP: 2.93
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of QNB from muscarinic M1 receptor
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCCCCCCCC(=O)C(N)CCCNC(=N)N
- Properties:
- ChEMBL ID: CHEMBL477542
- Molecule type: Small molecule
- Molecular weight: 327.48
- Heavy atoms: 23
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 4
- TPSA: 166.89
- LogP: 0.36
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CC(=O)NC(CCCNC(=N)N)C(=O)CCCCCCCCNC(=N)N
- Properties:
- ChEMBL ID: CHEMBL479224
- Molecule type: Small molecule
- Molecular weight: 369.51
- Heavy atoms: 26
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 4
- TPSA: 169.97
- LogP: 0.54
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
- Assay organism: Oryctolagus cuniculus
- Target name: Neprilysin
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: C[C@@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL285204
- Molecule type: Small molecule
- Molecular weight: 396.51
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 82.19
- LogP: 3.63
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: CC(c1ccc2ccccc2c1)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL38235
- Molecule type: Small molecule
- Molecular weight: 446.57
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 82.19
- LogP: 4.78
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 8.27
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Retinoic acid receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2=CCC(C)(C)c3cc(C(=O)C(=O)Nc4ccc(C(=O)O)cc4F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1783653
- Molecule type: Small molecule
- Molecular weight: 457.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 5.77
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.38

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC1(C)CC=C(c2ccccc2)c2ccc(C(=O)C(=O)Nc3ccc(C(=O)O)cc3F)cc21
- Properties:
- ChEMBL ID: CHEMBL1783652
- Molecule type: Small molecule
- Molecular weight: 443.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 5.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW480 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2cn(-c3ccc(F)cc3)cc2-c2ccc(N)cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4586068
- Molecule type: Unknown
- Molecular weight: 446.48
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.71
- LogP: 5.12
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 167; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2cn(-c3cccc(N)c3)cc2-c2ccccc2[N+](=O)[O-])cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4543075
- Molecule type: Unknown
- Molecular weight: 473.49
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 118.85
- LogP: 4.89
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Phytotoxicity against beans leaves assessed as necrotic lesion at 15 ug/15 ul after 48 hrs by leaf puncture assay
- Assay organism: Fabaceae
- Target name: Fabaceae
- Target type: ORGANISM
- Target organism: Fabaceae

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/C(=O)O[C@H]1CCCC[C@H](O)[C@H](O)[C@@H](CCC)OC1=O
- Properties:
- ChEMBL ID: CHEMBL508224
- Molecule type: Small molecule
- Molecular weight: 340.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.04
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.45

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

## Query Molecule B
- Canonical SMILES: C/C=C/C=C/C(=O)O[C@H]1CC/C=C/[C@@H](O)[C@H](O)[C@@H](CCC)OC1=O
- Properties:
- ChEMBL ID: CHEMBL463173
- Molecule type: Small molecule
- Molecular weight: 338.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 1.81
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1