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: Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viability up to 10 uM in serum-free medium by cell titer 96 aqueous one solution based assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3965435
- Molecule type: Small molecule
- Molecular weight: 381
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 51.04
- LogP: 6.39
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.37

## 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: CCCCCCCCCOc1cccc2[nH]cc(CCN)c12.Cl
- Properties:
- ChEMBL ID: CHEMBL4172287
- Molecule type: Small molecule
- Molecular weight: 338.92
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 51.04
- LogP: 5.22
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human colon epithelial cells incubated for 24 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: Colon epithelial cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL465843
- Preferred name: PIPLARTINE
- Molecule type: Small molecule
- Molecular weight: 317.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.07
- LogP: 2.04
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46900; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: O=C1C=CCCN1C(=O)/C=C/c1ccccc1-c1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL5218729
- Molecular weight: 293.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.06
- LogP: 2.41
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human A549 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C1/CN2CC[C@@]34c5c(ccc6c5O[C@@H]5OC[C@@H]7[C@@H](C[C@H]8c9c(c%10ccccc%10n9C)C[C@@H]7N8C)[C@@H]5[C@@H]6C)N(C)[C@H]3[C@@H]2C[C@H]1C4C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4161622
- Molecule type: Small molecule
- Molecular weight: 674.89
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 59.41
- LogP: 5.78
- Rotatable bonds: 1
- Ring count: 11
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6500; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: C/C=C1/CN2CC[C@@]34c5cc([C@@H](C)[C@H]6[C@@H]7C[C@H]8c9c(c%10ccccc%10n9C)C[C@@H]([C@@H]7CO[C@@H]6O)N8C)c(OC)cc5N(C)[C@H]3[C@@H]2C[C@H]1C4C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4169538
- Molecule type: Small molecule
- Molecular weight: 706.93
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 79.64
- LogP: 5.39
- Rotatable bonds: 4
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CDK2/cyclinA using Histone H1 as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
- Assay organism: Homo sapiens
- Target name: CDK2/Cyclin A2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)CC6)ccnc5c4)n3)ccc2nn1C
- Properties:
- ChEMBL ID: CHEMBL4856177
- Molecule type: Unknown
- Molecular weight: 492.63
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75
- LogP: 5.2
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.8; units nM; pChEMBL 8.55

## Query Molecule B
- Canonical SMILES: CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)cc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL4848734
- Molecule type: Unknown
- Molecular weight: 538.61
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 115.38
- LogP: 5.04
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Proteasome subunit alpha type-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 94206.46; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human NCI CNS cancer cell line panel
- Assay organism: Homo sapiens
- Assay cell type: NCI
- Target name: NCI
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CN(/N=N/c1nc(OCc2ccccc2)c2nc[nH]c2n1)C(=O)Oc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL387940
- Molecule type: Small molecule
- Molecular weight: 448.4
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 161.09
- LogP: 3.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: Cn1nnc2c(C(N)=O)ncn2c1=O
- Properties:
- ChEMBL ID: CHEMBL810
- Preferred name: TEMOZOLOMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 194.15
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 108.17
- LogP: -2.08
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of type 2 5alpha reductase in rat prostate
- Assay organism: Rattus norvegicus
- Target name: 3-oxo-5-alpha-steroid 4-dehydrogenase 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL710
- Preferred name: FINASTERIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 372.55
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 3.81
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC(c3ccccc3)(C(F)(F)F)C(F)(F)F)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4569322
- Molecule type: Unknown
- Molecular weight: 542.56
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 6.04
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.47
## 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 cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1949788
- Molecule type: Small molecule
- Molecular weight: 361.83
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 2.6
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1949789
- Molecule type: Small molecule
- Molecular weight: 361.83
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 2.6
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat recombinant wild type GluN1/GluN2B receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: Glutamate NMDA receptor; Grin1/Grin2b
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL282842
- Molecule type: Small molecule
- Molecular weight: 159.14
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.88
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 83; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: CC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL2348221
- Molecule type: Small molecule
- Molecular weight: 223.66
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 0.32
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH 7.4, 0.01% Tween 20 in a final volume of 50 ul using 384-well plates. After 60 min of pre-incubation of compound with ALDH2 and formaldehyde, the reaction was started by adding NAD+ and the reaction mixture was allowed to proceed for 90 minutes. Activity of the enzyme was determined by monitoring NADH formation using Perkin-Elmer Envision Reader with excitation and emission wavelengths set at 340 and 460 nm, respectively.
- Assay organism: Homo sapiens
- Target name: Aldehyde dehydrogenase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1)c1cccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3667537
- Molecule type: Small molecule
- Molecular weight: 356.78
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.96
- LogP: 3.76
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 215; units nM; pChEMBL 6.67; comment 295044

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1)c1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL3667544
- Molecule type: Small molecule
- Molecular weight: 340.33
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.96
- LogP: 3.25
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DaOY cells after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Daoy
- Target name: Daoy
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1[C@H](O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)C[C@H]2OCc3cc(O)c5c(c3[C@H](O2)[C@H]4O)O[C@]2(C5)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL4205313
- Molecule type: Small molecule
- Molecular weight: 831.06
- Heavy atoms: 60
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 164.37
- LogP: 7.66
- Rotatable bonds: 1
- Ring count: 10
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human renin inhibition (at pH 7.4)
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL333234
- Molecule type: Small molecule
- Molecular weight: 687.88
- Heavy atoms: 49
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 169.36
- LogP: 4.5
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL339114
- Molecule type: Small molecule
- Molecular weight: 603.71
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 169.36
- LogP: 2.3
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiobesity activity in HFD-induced hyperlipidemic Charles Foster rat assessed as decrease in inguinal fat-pad at 100 mg/kg, po administered for 4 weeks
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CCCOc1ccc(C(c2cn(C)c3ccccc23)c2cn(C)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2029455
- Molecule type: Small molecule
- Molecular weight: 480.61
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.39
- LogP: 6.57
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.18

## 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: CCOC(=O)C(C)Oc1ccc(C(c2cn(CC)c3ccccc23)c2cn(CC)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2029449
- Molecule type: Small molecule
- Molecular weight: 494.64
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.39
- LogP: 7.15
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition of cell proliferation measured after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)NC(=O)CN2c1nc(Cl)nc2onc(C)c12
- Properties:
- ChEMBL ID: CHEMBL4876313
- Molecule type: Unknown
- Molecular weight: 345.75
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.38
- LogP: 2.68
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93; units nM; pChEMBL 7.03

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)NC(=O)CN2c1ncnc2c1CCC2
- Properties:
- ChEMBL ID: CHEMBL4858577
- Molecule type: Unknown
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.35
- LogP: 2.06
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human 22Rv1 cells at 0.3 to 1 uM incubated for 24 hrs by AnnexinV-FITC/PI staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: CWR22R
- Target name: CWR22R
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(CC(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)s2)o1
- Properties:
- ChEMBL ID: CHEMBL4587232
- Molecule type: Unknown
- Molecular weight: 869.04
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 223.63
- LogP: 3.05
- Rotatable bonds: 21
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
- Properties:
- ChEMBL ID: CHEMBL296468
- Preferred name: BMS-387032
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 380.54
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 80.05
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1