jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(-c2ccccc2)c2c1c(=O)oc1cc(Cl)c([N+](=O)[O-])cc12
- Properties:
- ChEMBL ID: CHEMBL4161232
- Molecule type: Small molecule
- Molecular weight: 355.74
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 91.17
- LogP: 4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 801.2; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: Cc1c2c(=O)oc3ccc(Br)cc3c2nn1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4160386
- Molecule type: Small molecule
- Molecular weight: 355.19
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.03
- LogP: 4.2
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of SRS-A-induced contractions in guinea pig ileum
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCc1c(OCCOCCOCCOCCOc2c(C(C)=O)ccc(OCC(=O)O)c2CCC)ccc(C(C)=O)c1O
- Properties:
- ChEMBL ID: CHEMBL288754
- Molecule type: Small molecule
- Molecular weight: 604.69
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 147.05
- LogP: 4.67
- Rotatable bonds: 23
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CCCc1c(OCCOCCOCCOc2c(C(C)=O)ccc(OCC(=O)O)c2CCC)ccc(C(C)=O)c1O
- Properties:
- ChEMBL ID: CHEMBL50487
- Molecule type: Small molecule
- Molecular weight: 560.64
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 137.82
- LogP: 4.66
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: SRSF protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL1908395
- Molecule type: Small molecule
- Molecular weight: 497.04
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.12
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## 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 Kd; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
- Properties:
- ChEMBL ID: CHEMBL1240703
- Preferred name: CGP-52421
- Molecule type: Small molecule
- Molecular weight: 586.65
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.96
- LogP: 5.4
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in albino Carworth Farms No.1 mouse assessed as protection against subcutaneous metrazol-induced seizure at 300 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1[C@@H]2CCCN2[C@H](c2ccccc2)C(=O)N1CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1910779
- Molecule type: Small molecule
- Molecular weight: 334.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 2.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.81

## 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: Cl.O=C1[C@H](c2ccccc2)N2CCC[C@H]2C(=O)N1CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1910780
- Molecule type: Small molecule
- Molecular weight: 370.88
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 3.23
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Trichophyton rubrum
- Target type: ORGANISM
- Target organism: Trichophyton rubrum

## Reference Molecule A
- Canonical SMILES: COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O
- Properties:
- ChEMBL ID: CHEMBL1075769
- Molecule type: Small molecule
- Molecular weight: 556.65
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 129.34
- LogP: 4.48
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.32

## 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=S(=O)([O-])Oc1cc(/C=C/c2ccc(O)cc2)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.[K+]
- Properties:
- ChEMBL ID: CHEMBL486585
- Molecule type: Small molecule
- Molecular weight: 508.54
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 186.04
- LogP: -3.42
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.09

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

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CN1CCN(/C(Cc2ccccc2)=N\S(C)(=O)=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4076122
- Molecule type: Small molecule
- Molecular weight: 641.75
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 134.4
- LogP: 2.8
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.17

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

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

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CN1CCN(/C(Cc2ccc(OC)cc2)=N\S(=O)(=O)CC)CC1
- Properties:
- ChEMBL ID: CHEMBL4090295
- Molecule type: Small molecule
- Molecular weight: 685.8
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 143.63
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW620 cells measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4466183
- Molecule type: Unknown
- Molecular weight: 457.66
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 94.22
- LogP: 5.46
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15200; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4469997
- Molecule type: Unknown
- Molecular weight: 560.85
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.5
- LogP: 7.25
- Rotatable bonds: 22
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc2[nH]cc(C3=CCCN(C)C3)c2c1
- Properties:
- ChEMBL ID: CHEMBL101310
- Molecule type: Small molecule
- Molecular weight: 226.32
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 3.2
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

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

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]cc(C3=CCCN(C)C3)c2c1
- Properties:
- ChEMBL ID: CHEMBL100621
- Molecule type: Small molecule
- Molecular weight: 242.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.26
- LogP: 2.9
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Dissociation constant of phosphoglycerate kinase (PGK) at pH (3-11) was determined
- Target name: Phosphoglycerate kinase
- Target type: SINGLE PROTEIN
- Target organism: Saccharomyces cerevisiae S288c

## Reference Molecule A
- Canonical SMILES: O=C(CCP(=O)(O)O)C(F)(F)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1161211
- Molecule type: Small molecule
- Molecular weight: 268.04
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 132.13
- LogP: -0.11
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: O=C(CP(=O)(O)O)NCC(F)(F)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1161206
- Molecule type: Small molecule
- Molecular weight: 283.06
- Heavy atoms: 16
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 144.16
- LogP: -0.95
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against pseudovirus HIV-1 HXB-2 subtype A2/D harboring pseudotyped Env QG393.6M.ENV.B7 infected in human U87.CD4.CXCR4 cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: U87.CD4.CXCR4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NC[C@H](NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1nc(CO)cs1
- Properties:
- ChEMBL ID: CHEMBL4761836
- Molecule type: Unknown
- Molecular weight: 412.85
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4547005
- Molecule type: Unknown
- Molecular weight: 410.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against Huh7 cells by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCc1cc(NCC(=O)Nc2ccccc2C(=O)O)c(C(C)=O)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL227886
- Molecule type: Small molecule
- Molecular weight: 374.82
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.5
- LogP: 3.85
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44000; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: O=C(CNc1ccc(Cl)c(Cl)c1)Nc1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL227710
- Molecule type: Small molecule
- Molecular weight: 339.18
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in NCG mouse xenografted with human TF-1 cells expressing IDH2 R140Q mutant assessed as effect on lung at 25 mg/kg, po administered once daily for 10 days by H&E staining based analysis
- Assay organism: Mus musculus
- Assay tissue: Lung
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
- Properties:
- ChEMBL ID: CHEMBL3989908
- Preferred name: ENASIDENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 473.38
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.74
- LogP: 4.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: OC1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL5441137
- Molecular weight: 484.4
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 86.2
- LogP: 4.97
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c nude mouse xenografted with human SKOV3 cells assessed as effect on body weight at 60 to 80 mg/kg, po administered once daily for 21 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CNC(=O)C[C@@H]1C[C@@H](c2ccc(F)c(F)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1
- Properties:
- ChEMBL ID: CHEMBL4440965
- Molecule type: Unknown
- Molecular weight: 526.37
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.19
- LogP: 3.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.46

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
- Properties:
- ChEMBL ID: CHEMBL3137336
- Preferred name: UPROSERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 429.25
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.08
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human d[G3(T2AG3)3] G-quadruplex DNA assessed as change in structure in CD spectral profile in LiCl buffer by CD spectroscopy
- Assay organism: Homo sapiens
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: OCCN1CCN(c2ccc3nc(-c4ccc5c(c4)CN4CN5Cc5cc(-c6nc7ccc(N8CCN(CCO)CC8)cc7[nH]6)ccc54)[nH]c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL2171146
- Molecule type: Small molecule
- Molecular weight: 710.89
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 117.26
- LogP: 4.3
- Rotatable bonds: 8
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.18

## 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: CN1CCN(c2ccc3nc(-c4ccc5c(c4)CN4CN5Cc5cc(-c6nc7ccc(N8CCN(C)CC8)cc7[nH]6)ccc54)[nH]c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL2171147
- Molecule type: Small molecule
- Molecular weight: 650.84
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 76.8
- LogP: 5.57
- Rotatable bonds: 4
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## 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 measured after 48 hrs by MTT 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: CN(C)c1c(Cl)ccc2c1C(=O)c1nc3ccccc3c(=O)n1-2
- Properties:
- ChEMBL ID: CHEMBL5567032
- Molecular weight: 325.76
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.2
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14670; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: CCN(CC)c1c(Cl)ccc2c1C(=O)c1nc3ccccc3c(=O)n1-2
- Properties:
- ChEMBL ID: CHEMBL5574273
- Molecular weight: 353.81
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.2
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.75