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: Activity of Herpes B virus recombinant thymidine kinase at 1 mM
- Assay organism: Macacine alphaherpesvirus 1
- Target name: Thymidine kinase
- Target type: SINGLE PROTEIN
- Target organism: Macacine herpesvirus 1

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
- Properties:
- ChEMBL ID: CHEMBL261850
- Molecule type: Small molecule
- Molecular weight: 333.14
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -0.46
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## 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=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
- Properties:
- ChEMBL ID: CHEMBL31634
- Preferred name: BRIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 333.14
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -0.46
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MOLM-13 cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: MOLM-13
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL3647964
- Molecule type: Small molecule
- Molecular weight: 440.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.16
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3953; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)C1
- Properties:
- ChEMBL ID: CHEMBL4875332
- Molecule type: Unknown
- Molecular weight: 439.48
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 105.72
- LogP: 3.17
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on CD44 expression in CD44 positive human SK-OV-3 cells
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1208572
- Preferred name: SALINOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 751.01
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 161.21
- LogP: 6.19
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.17

## 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: CC[C@@H](C(=O)[O-])C1CC[C@H](C)C([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)C2O[C@]3(C=C[C@@H](NC(=O)CCSSC[C@H](NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(C)=O)C(N)=O)[C@]4(CC[C@@](C)(C5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5619110
- Molecular weight: 2583.04
- Heavy atoms: 179
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 38
- TPSA: 795.71
- LogP: -8.43
- Rotatable bonds: 66
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity was measured against Cathepsin K
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL64098
- Molecule type: Small molecule
- Molecular weight: 403.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.83
- LogP: 0.98
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8.8; units nM; pChEMBL 8.06

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)OCc2ccccc2)CCCC1
- Properties:
- ChEMBL ID: CHEMBL62453
- Molecule type: Small molecule
- Molecular weight: 389.41
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.83
- LogP: 0.73
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells assessed as reduction in cell viability after 72 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)[nH]c2c1C(=O)c1c(C)cc(=O)n(C)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL1972926
- Molecule type: Small molecule
- Molecular weight: 284.27
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89
- LogP: 0.47
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)n(C)c2c(O)c3c(cc12)c(C)cc(=O)n3C
- Properties:
- ChEMBL ID: CHEMBL4519173
- Molecule type: Unknown
- Molecular weight: 284.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.23
- LogP: 1.71
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat brain farnesyltransferase in 30 mM potassium phosphate buffer
- Assay organism: Rattus norvegicus
- Target name: Protein farnesyltransferase
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2115488
- Molecule type: Protein
- Molecular weight: 885.98
- Heavy atoms: 65
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 271.75
- LogP: 2.58
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COP(=O)(O)O)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL386619
- Molecule type: Protein
- Molecular weight: 965.96
- Heavy atoms: 69
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 11
- TPSA: 318.28
- LogP: 2.35
- Rotatable bonds: 24
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Leishmania major DHFR
- Assay organism: Leishmania major
- Target name: Bifunctional dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Leishmania major

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c(CCCCc2ccccc2)c(/C=C/c2ccc([N+](=O)[O-])cc2)n1
- Properties:
- ChEMBL ID: CHEMBL2005041
- Molecule type: Small molecule
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 120.96
- LogP: 4.29
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2cc(CNc3ccc(Cl)c(Cl)c3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL533684
- Molecule type: Small molecule
- Molecular weight: 334.21
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4565508
- Molecule type: Unknown
- Molecular weight: 462.62
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.19
- LogP: 5.3
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6753; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: Cc1cccc(N(C(=O)c2ccncc2)C(C(=O)NC2CCCCC2)c2ccccc2)c1C
- Properties:
- ChEMBL ID: CHEMBL4441737
- Molecule type: Unknown
- Molecular weight: 441.58
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.3
- LogP: 5.54
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as reduction in cell viability incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3ccc(Cl)cc3)ccc12)NO
- Properties:
- ChEMBL ID: CHEMBL4786350
- Molecule type: Unknown
- Molecular weight: 414.89
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.11
- LogP: 4.67
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4788954
- Molecule type: Unknown
- Molecular weight: 410.47
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 116.34
- LogP: 4.02
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Tip60-mediated histone H3 acetylation in human HeLa nuclear extracts at 50 uM after 15 mins by ELISA
- Assay organism: Homo sapiens
- Target name: Histone acetyltransferase KAT5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCOc1ccc(CCc2cccc(O)c2C(=O)O)cc1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL1934601
- Molecule type: Small molecule
- Molecular weight: 398.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 5.43
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL455368
- Preferred name: ANACARDIC ACID
- Molecule type: Small molecule
- Molecular weight: 342.48
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 6.05
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]thymidine incorporation in human lung adenocarcinoma cells in the presence of PGA enzyme
- Assay organism: Homo sapiens
- Assay cell type: H2981
- Target name: H2981 cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)Cc2ccc(OP(=O)(O)O)cc2)C(O)C(C)O1
- Properties:
- ChEMBL ID: CHEMBL353928
- Molecule type: Small molecule
- Molecular weight: 757.64
- Heavy atoms: 53
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 275.91
- LogP: 0.87
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccccc1)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL435911
- Molecule type: Small molecule
- Molecular weight: 423.34
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 3.33
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonism against Alpha-1 adrenergic receptor of rat aorta
- Assay tissue: Aorta
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL51
- Preferred name: KETANSERIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 395.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.17
- LogP: 2.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 8.13; units nM; pChEMBL 8.09

## Query Molecule B
- Canonical SMILES: Cn1c2c(c3ccccc31)C(=O)C(CN1CCN(c3ccccc3F)CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL161065
- Molecule type: Small molecule
- Molecular weight: 391.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 28.48
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 8.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DU145 cells by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2c[nH]c(-c3ccc(Br)cc3)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1813158
- Molecule type: Small molecule
- Molecular weight: 417.26
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.44
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2cn(C)c(-c3ccc(C)cc3)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1813155
- Molecule type: Small molecule
- Molecular weight: 366.42
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.58
- LogP: 3.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CD74-ROS1 expressed in mouse NIH3T3 cells assessed as inhibition of phosphorylated ROS1 incubated for 1 hr by ELISA analysis
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: H-2 class II histocompatibility antigen gamma chain/Proto-oncogene tyrosine-protein kinase ROS
- Target type: CHIMERIC PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)C2C=CC(F)=CC21
- Properties:
- ChEMBL ID: CHEMBL5712062
- Molecular weight: 408.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 110.06
- LogP: 2.33
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.53; units nM; pChEMBL 9.28

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human KRAS promoter G-quadruplex DNA by fluorescence titration method
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCCNc1c2c(c(NCCN)c3sccc13)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL469320
- Molecule type: Small molecule
- Molecular weight: 380.47
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 110.24
- LogP: 2.42
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 278; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: NCCNc1c2c(c(NCCN)c3occc13)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL3745930
- Molecule type: Small molecule
- Molecular weight: 364.41
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 123.38
- LogP: 1.95
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.2