jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity against LPS-stimulated dog DH82 cells assessed as reduction in NO production
- Assay organism: Canis lupus familiaris
- Assay cell type: DH82
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=C(N)NN
- Properties:
- ChEMBL ID: CHEMBL225304
- Preferred name: PIMAGEDINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 74.09
- Heavy atoms: 5
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 2
- TPSA: 87.92
- LogP: -1.66
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21000; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL8260
- Preferred name: BAICALEIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cell membrane permeabilization in human A549 cells assessed as drug level causing decrease in calcein fluorescence
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL452911
- Molecule type: Small molecule
- Molecular weight: 604.83
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 136.68
- LogP: 4.67
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40000; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL447565
- Preferred name: ALPHA-HEDERIN
- Molecule type: Small molecule
- Molecular weight: 750.97
- Heavy atoms: 53
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 195.6
- LogP: 3.52
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Probable flavin-dependent thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Paramecium bursaria Chlorella virus 1

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CCc2ccsc2)nn1
- Properties:
- ChEMBL ID: CHEMBL402780
- Molecule type: Small molecule
- Molecular weight: 442.57
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 77.32
- LogP: 3.4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## 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 Ki; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CCCCCCCO)nn1
- Properties:
- ChEMBL ID: CHEMBL257375
- Molecule type: Small molecule
- Molecular weight: 446.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.55
- LogP: 3.04
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Tryptase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N1C(=O)c2ccc(NC(CCc3ccc(N)nc3)P(=O)(Oc3ccccc3)Oc3ccccc3)cc2C1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL3604628
- Molecule type: Small molecule
- Molecular weight: 607.05
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.85
- LogP: 6.81
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.14

## 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: CN1C(=O)c2ccc(NC(CCc3ccc(N)nc3)P(=O)(Oc3ccccc3)Oc3ccccc3)cc2C1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL3604627
- Molecule type: Small molecule
- Molecular weight: 578.99
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.85
- LogP: 6.03
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in Vero E6 cells assessed as reduction in viral plaque formation incubated for 3 days by plaque reduction neutralization assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero E6
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)C1CC2(CCCC2)CN1C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5399799
- Molecular weight: 441.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 2.17
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3427168
- Molecule type: Small molecule
- Molecular weight: 443.54
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 2.46
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells incubated for 72 hrs measured 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: CCOc1ccc([C@@H]2[C@@H](C(=O)OC)N[C@@H](c3ccccc3)[C@@]2(C)[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL5414172
- Molecular weight: 384.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.7
- LogP: 3.09
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28980; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: CCOc1ccc([C@H]2[C@](C)([N+](=O)[O-])[C@H](c3ccccc3)N[C@]2(C)C(=O)OC)cc1
- Properties:
- ChEMBL ID: CHEMBL5398993
- Molecular weight: 398.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.7
- LogP: 3.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on intracellular calcium level in pig LLC-PK1 cells measured after 12 mins by EIA
- Assay organism: Sus scrofa
- Assay cell type: LLC-PK1
- Target name: LLC-PK1
- Target type: CELL-LINE
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: Cc1cc(N2CC(=O)NC2=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O
- Properties:
- ChEMBL ID: CHEMBL4590415
- Molecule type: Unknown
- Molecular weight: 607.61
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 137.48
- LogP: 2.54
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(N2C(=O)NC(=O)C2C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O
- Properties:
- ChEMBL ID: CHEMBL4547545
- Molecule type: Unknown
- Molecular weight: 621.64
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 137.48
- LogP: 2.93
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A5489 cells incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A5489
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(c2ccc(F)c(F)c2)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
- Properties:
- ChEMBL ID: CHEMBL5630854
- Molecular weight: 495.96
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 48.83
- LogP: 5.79
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17940; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: COc1cccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
- Properties:
- ChEMBL ID: CHEMBL5630121
- Molecular weight: 527.97
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 48.83
- LogP: 6.53
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(Br)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2386621
- Molecule type: Small molecule
- Molecular weight: 461.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 3.58
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17.9; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCCN(CCCCNC(=O)c2cccc(OC)c2OC)CC1
- Properties:
- ChEMBL ID: CHEMBL2386622
- Molecule type: Small molecule
- Molecular weight: 441.57
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 63.27
- LogP: 3.43
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in mouse MEF cells deficient in Bcl2 assessed as PARP cleavage at 0.5 uM measured after 6 hrs by Western blot assay
- Assay organism: Mus musculus
- Assay cell type: MEF
- Target name: MEF
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)[O-].Cn1cc([C+](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4867199
- Molecule type: Unknown
- Molecular weight: 498.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.92
- LogP: 5.86
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.25

## 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: CCCn1cc([C+](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4856163
- Molecule type: Unknown
- Molecular weight: 466.93
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.72
- LogP: 4.57
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CDK2 at 50 uM
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)c2cc3c(c4c2c1cc1c(O)cccc14)OCO3
- Properties:
- ChEMBL ID: CHEMBL599330
- Molecule type: Small molecule
- Molecular weight: 293.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59
- LogP: 3.02
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.65

## 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: COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL599313
- Molecule type: Small molecule
- Molecular weight: 307.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48
- LogP: 3.32
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Integrin-linked protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4848988
- Molecule type: Unknown
- Molecular weight: 533.63
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 133.83
- LogP: 2.63
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.28

## 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: COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4847988
- Molecule type: Unknown
- Molecular weight: 407.47
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 133.83
- LogP: 0.26
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.75

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

## Reference Molecule A
- Canonical SMILES: O=C1C(=O)N(Cc2cccc3ccccc23)c2c(Br)cc(Br)cc21
- Properties:
- ChEMBL ID: CHEMBL406943
- Molecule type: Small molecule
- Molecular weight: 445.11
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 5.09
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 910; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: O=C1C(=O)N(Cc2ccc3ccccc3c2)c2c(Br)cc(Br)cc21
- Properties:
- ChEMBL ID: CHEMBL260493
- Molecule type: Small molecule
- Molecular weight: 445.11
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 5.09
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human NCI-H1650 cells assessed as reduction of colony formation at 20 to 40 uM after 7 days by crystal violet staining
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1650
- Target name: NCI-H1650
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)NCCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3612689
- Molecule type: Small molecule
- Molecular weight: 445.01
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.41
- LogP: 5.62
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.5

## 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: COC(=O)NCCCN1c2ccccc2Sc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL3612690
- Molecule type: Small molecule
- Molecular weight: 348.86
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.57
- LogP: 4.69
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae assessed as growth inhibition measured after 24 to 48 hrs by agar disk diffusion method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)Nc1nnc(S)s1
- Properties:
- ChEMBL ID: CHEMBL417885
- Molecule type: Small molecule
- Molecular weight: 252.32
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 66.91
- LogP: 2.47
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## 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: N#Cc1c(-c2ccccc2)cn(-c2n[nH]c(=S)s2)c1N
- Properties:
- ChEMBL ID: CHEMBL2435115
- Molecule type: Small molecule
- Molecular weight: 299.38
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.42
- LogP: 3.11
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ketanserin from human 5-HT2C receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)COc1ccc(CNC(=O)N(Cc2ccn(C)n2)[C@H]2CCN(C)CC23CC3)cc1
- Properties:
- ChEMBL ID: CHEMBL5569065
- Molecular weight: 439.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.63
- LogP: 3.65
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.9; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]2CCN(C)CC23CC3)cc1
- Properties:
- ChEMBL ID: CHEMBL5575992
- Molecular weight: 453.6
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.81
- LogP: 5.06
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 9.25