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: Antimicrobial activity against Bacillus subtilis ATCC 6633 at 20 to 30 ug/ml after 24 hrs by disk diffusion method
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: Cc1c(-n2c(-c3ccccc3)c(-c3ccccc3)c3c2ncn2nnnc32)n(C)n(-c2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL1807069
- Molecule type: Small molecule
- Molecular weight: 498.55
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 87.83
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.35

## 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: Cc1c(-n2c(N)c(C(N)=O)c(-c3ccccc3)c2-c2ccccc2)n(C)n(-c2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL1806948
- Molecule type: Small molecule
- Molecular weight: 463.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 100.97
- LogP: 4.29
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CDK4 in human COLO205 cells assessed as reduction in total Rb protein level at 0.1 to 10 uM after 24 hrs by immunoblotting method
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1
- Properties:
- ChEMBL ID: CHEMBL4203179
- Molecule type: Small molecule
- Molecular weight: 546.67
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75
- LogP: 5.64
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.34

## 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: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3301610
- Preferred name: ABEMACICLIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 506.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Enterococcus faecium
- Target type: ORGANISM
- Target organism: Enterococcus faecium

## Reference Molecule A
- Canonical SMILES: CCCCCCCC1OC1C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL3299159
- Molecule type: Small molecule
- Molecular weight: 954.05
- Heavy atoms: 69
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 306.98
- LogP: 2.22
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.04

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCc1cn(CCCNC(=O)[C@H](O)C(C)(C)CO)nn1
- Properties:
- ChEMBL ID: CHEMBL3291281
- Molecule type: Small molecule
- Molecular weight: 298.39
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.27
- LogP: 0.12
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MDA-MB-435 cells assessed as cell death at 100 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435
- Target name: MDA-MB-435
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc3c(cc12)CCCCC3
- Properties:
- ChEMBL ID: CHEMBL3759387
- Molecule type: Small molecule
- Molecular weight: 405.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 5.42
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.56

## 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: CCC1CCc2nc3sc(C(=O)Nc4ccccc4F)c(N)c3cc2C1
- Properties:
- ChEMBL ID: CHEMBL3770145
- Molecule type: Small molecule
- Molecular weight: 369.47
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 4.78
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-453
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC1CC1
- Properties:
- ChEMBL ID: CHEMBL227394
- Molecule type: Small molecule
- Molecular weight: 338.33
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.33
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC
- Properties:
- ChEMBL ID: CHEMBL224207
- Molecule type: Small molecule
- Molecular weight: 326.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.33
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: Ramos B
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3622209
- Molecule type: Small molecule
- Molecular weight: 344.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.27
- LogP: 2.57
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.79

## 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 166; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3416026
- Molecule type: Small molecule
- Molecular weight: 366.43
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 147.63
- LogP: 1.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cytohesin-3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N=C(N/C(=N/O)c1nonc1N)c1ccccc1N
- Properties:
- ChEMBL ID: CHEMBL3763907
- Molecule type: Small molecule
- Molecular weight: 261.25
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 159.43
- LogP: -0.02
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16630; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: N=C(N/C(=N/O)c1nonc1N)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3764457
- Molecule type: Small molecule
- Molecular weight: 246.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 133.41
- LogP: 0.4
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of R-FSL-1-induced TNFalpha production in mouse RAW264.7 cells at 10 uM pre-incubated for 30 mins before R-FSL-1 stimulation for 4 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCN1CC#CCN(NC(=O)[C@H](C)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NC(C(N)=O)CCCC1
- Properties:
- ChEMBL ID: CHEMBL4445658
- Molecule type: Unknown
- Molecular weight: 955.13
- Heavy atoms: 70
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 281.77
- LogP: 1.56
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.07

## 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: CN1CC#CCN(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
- Properties:
- ChEMBL ID: CHEMBL4524694
- Molecule type: Unknown
- Molecular weight: 924.08
- Heavy atoms: 68
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 281.35
- LogP: 1.44
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Guanine nucleotide-binding protein G(q) subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CS)C(=O)N1CCNC(=O)C1
- Properties:
- ChEMBL ID: CHEMBL4517665
- Molecule type: Unknown
- Molecular weight: 203.27
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 75.43
- LogP: -1.8
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.46

## 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=C1Cn2cc(-c3ccccc3)nc2[C@H](CC2CCCCC2)N1
- Properties:
- ChEMBL ID: CHEMBL4560966
- Molecule type: Unknown
- Molecular weight: 309.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PLK4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PLK4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nccc(-c2ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c2)n1
- Properties:
- ChEMBL ID: CHEMBL5173724
- Molecular weight: 412.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.8
- LogP: 4.21
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## 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: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5185225
- Molecular weight: 633.66
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 165.47
- LogP: 4.41
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human MCF7 cells xenografted in nude mouse model assessed as reduction in PR level at 60 mg/kg, po administered daily via gavage for 30 days in presence of ribociclib by IHC analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5596875
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.72
- LogP: 5.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.29

## 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: CCc1cc(/C=C/C(=O)O)ccc1Oc1c(C(=O)c2ccccc2CC)cnc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL5596127
- Molecular weight: 467.52
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.72
- LogP: 6.19
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of protein kinase C (PKC) (no inhibition)
- Target name: Protein kinase C (PKC)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL263225
- Molecule type: Protein
- Molecular weight: 1113.31
- Heavy atoms: 78
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 16
- TPSA: 673.65
- LogP: -10.87
- Rotatable bonds: 40
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.02

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)CCCCN1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL424168
- Molecule type: Small molecule
- Molecular weight: 391.49
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.81
- LogP: 1.88
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the inhibition of Escherichia coli Thymidylate Synthase
- Assay organism: Escherichia coli
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL422395
- Molecule type: Small molecule
- Molecular weight: 477.48
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 178.71
- LogP: 1.19
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: C#CCN(Cc1ccc2c(c1)C(=O)N[C@H](C)N2)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL330484
- Molecule type: Small molecule
- Molecular weight: 478.51
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 148.07
- LogP: 1.88
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse leukemia cells overexpressing BCR/ABL after 72 hrs by CellTiter-Glo luminescent cell viability assay
- Assay organism: Mus musculus
- Assay cell type: Leukemia cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4435634
- Molecule type: Unknown
- Molecular weight: 372.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.92
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human PC-3 cells assessed as decrease in drug accumulation incubated for 1 hr in presence of (3S,7S,25S,28S)-33-Azido-25-benzyl-12-(3-chlorobenzyl)-28-(4-hydroxybenzyl)-5,13,20,23,26,29-hexaoxo-4,6,12,19,24,27,30-heptaazatritriacontane-1,3,7-tricarboxylic acid by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCc3cn(CCCNC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc4cccc(Cl)c4)nn3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
- Properties:
- ChEMBL ID: CHEMBL5186540
- Molecular weight: 1729.44
- Heavy atoms: 121
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 19
- TPSA: 487.6
- LogP: 8.15
- Rotatable bonds: 48
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.01

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1cccc(Cl)c1)C(=O)CCCCCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCn1cc(CNC(=O)c2cccc3c2C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)nn1)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5206357
- Molecular weight: 1462.96
- Heavy atoms: 105
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 18
- TPSA: 445.77
- LogP: 6.23
- Rotatable bonds: 38
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1