jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of geranylgeranyltransferase type I in HEK293 cells expressing Myc-HA-tagged Rheb-WT assessed as effect on unprenylated Rap1 accumulation at 3.1 to 25 uM incubated for 48 hrs by SDS-PAGE and immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Cl)cc2)C(C(=O)O)=C[C@H]1C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4439180
- Molecule type: Unknown
- Molecular weight: 433.96
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 74.68
- LogP: 4.82
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.75

## 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: Cc1ccccc1S(=O)(=O)N1[C@@H](c2cccc(Cl)c2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1366797
- Molecule type: Small molecule
- Molecular weight: 502.42
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 74.68
- LogP: 6.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Respiratory syncytial virus infected in monkey MA104 cells after 3 days by neutral red dye-based plaque reduction assay
- Assay organism: Respiratory syncytial virus
- Assay cell type: MA104
- Target name: Respiratory syncytial virus
- Target type: ORGANISM
- Target organism: Respiratory syncytial virus

## Reference Molecule A
- Canonical SMILES: Nc1nc(F)cc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3604367
- Molecule type: Small molecule
- Molecular weight: 268.25
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.42
- LogP: -0.82
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.5

## 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: Nc1ncc(F)c2c1ncn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3604362
- Molecule type: Small molecule
- Molecular weight: 294.29
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.42
- LogP: -0.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse FM3A cells
- Assay organism: Mus musculus
- Assay cell type: FM3A
- Target name: FM3A
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(N)c(C(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL217134
- Molecule type: Small molecule
- Molecular weight: 429.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 89.24
- LogP: 4.27
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.53

## 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 IC50; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2sc(-c3ccc(Cl)cc3)cc2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL386381
- Molecule type: Small molecule
- Molecular weight: 403.89
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.78
- LogP: 4.91
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Major prion protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL1536133
- Molecule type: Small molecule
- Molecular weight: 398.56
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.77
- LogP: 4.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5968; units nM; pChEMBL 5.22; comment active

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c3c(S)ncnc3c2c1
- Properties:
- ChEMBL ID: CHEMBL1409203
- Molecule type: Small molecule
- Molecular weight: 231.28
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.8
- LogP: 2.41
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CETP
- Target name: Cholesteryl ester transfer protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)[se]c2Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1222600
- Molecule type: Small molecule
- Molecular weight: 492.39
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 94.36
- LogP: 4.57
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.23

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCc1[se]c(NC(=O)c2ccc(Cl)cc2)nc1-c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL1222597
- Molecule type: Small molecule
- Molecular weight: 419.77
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 4.28
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of compound in human plasma at 20 uM incubated for 3 hrs by LC-MS (SIM) assay
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4860934
- Molecule type: Unknown
- Molecular weight: 547.59
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 139.03
- LogP: 4.13
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.3

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: COc1cccc(S(=O)(=O)Nc2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4856515
- Molecule type: Unknown
- Molecular weight: 489.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.52
- LogP: 4.65
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DDAH1 expressed in Escherichia coli BL21 cells measured after 30 mins by calorimetric assay
- Assay organism: Homo sapiens
- Target name: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCNC(=N)NCCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL197234
- Molecule type: Small molecule
- Molecular weight: 212.25
- Heavy atoms: 15
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 111.23
- LogP: -1.07
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55000; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: C/C=C/CC(=N)NCCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL456882
- Molecule type: Small molecule
- Molecular weight: 213.28
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 99.2
- LogP: 0.71
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
- Assay organism: Homo sapiens
- Target name: Lysine-specific demethylase 4E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(NCc2ccccc2F)c2cccnc12
- Properties:
- ChEMBL ID: CHEMBL1397286
- Molecule type: Small molecule
- Molecular weight: 268.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 2572.5; units nM; pChEMBL 5.59; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(N2C(=O)CC(Sc3nc[nH]n3)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL1608472
- Molecule type: Small molecule
- Molecular weight: 302.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.95
- LogP: 1.85
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-competitive inhibition of porcine heart SQR in SCR complex with respect to DCIP substrate at 23 degC by double-reciprocal plot
- Assay organism: Sus scrofa
- Target name: Succinate-ubiquinone oxidoreductase
- Target type: PROTEIN COMPLEX
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(OC(F)(F)F)cc4)nc3c2)c(C(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL3417782
- Molecule type: Small molecule
- Molecular weight: 498.43
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.18
- LogP: 5.94
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.25

## 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 Ki; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2251844
- Preferred name: PENTHIOPYRAD
- Molecule type: Small molecule
- Molecular weight: 359.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.92
- LogP: 4.9
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human NCI-H2342 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: NCI-H2342
- Target name: NCI-H2342
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL939
- Preferred name: GEFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10015.47; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL135561
- Molecule type: Small molecule
- Molecular weight: 447.63
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 93.45
- LogP: 3.05
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]cc(C3CC(=O)N(CCCCN4CCC(c5c[nH]c6ccccc56)CC4)C3=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL4483554
- Molecule type: Unknown
- Molecular weight: 498.63
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.43
- LogP: 5.16
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 81; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4515160
- Molecule type: Unknown
- Molecular weight: 504.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.2
- LogP: 5.43
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans at 1 mg/mL
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC1=CCC[C@H]2[C@]3(C)CC4=CC(=O)C=C[C@@]4(O)[C@]3(C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3109479
- Molecule type: Small molecule
- Molecular weight: 312.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.36
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.67

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

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

## Query Molecule B
- Canonical SMILES: C=C1CC[C@@H]2C3=C(C[C@]4(C)[C@@H](C)CC[C@@]1(C)[C@@H]24)C(=O)C(OCC)=CC3=O
- Properties:
- ChEMBL ID: CHEMBL3109478
- Molecule type: Small molecule
- Molecular weight: 354.49
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.78
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human ALDH1A3 using propionaldehyde as substrate up to 100 uM preincubated for 1 min followed by substrate addition by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Retinaldehyde dehydrogenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3112682
- Molecule type: Small molecule
- Molecular weight: 329.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.06
- LogP: 2.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.8

## 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: Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1378094
- Molecule type: Small molecule
- Molecular weight: 290.32
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.96
- LogP: 2.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1O/C(=C\Cn2cc(-c3ccco3)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL415062
- Molecule type: Small molecule
- Molecular weight: 498.49
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.76
- LogP: 3.88
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: O=C1O/C(=C\Cn2cc(-c3cccs3)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL387739
- Molecule type: Small molecule
- Molecular weight: 514.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.62
- LogP: 4.35
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2oc(=O)c3c4c(sc3c2I)CCCC4)cc1
- Properties:
- ChEMBL ID: CHEMBL2042917
- Molecule type: Small molecule
- Molecular weight: 422.29
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.21
- LogP: 5.31
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2330; units nM; pChEMBL 5.63

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL941
- Preferred name: IMATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 493.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.28
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7