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: Induction of apoptosis in human K562 cells assessed as increase in cleaved PARP expression at 2 uM measured after 24 hrs by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H]1CCN(C(=O)c2cc3c(O)c4c(c(O)c3o2)C(=O)c2ccccc2C4=O)C1
- Properties:
- ChEMBL ID: CHEMBL4589468
- Molecule type: Unknown
- Molecular weight: 392.37
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.07
- LogP: 1.79
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## 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: N[C@@H]1CCN(C(=O)c2cc3c(O)c4c(c(O)c3o2)C(=O)c2ccccc2C4=O)C1
- Properties:
- ChEMBL ID: CHEMBL4589097
- Molecule type: Unknown
- Molecular weight: 392.37
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.07
- LogP: 1.79
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human SH-SY5Y cells assessed as cell viability at 1 to 5 uM after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2ccccn2)nc(C#N)c1SC
- Properties:
- ChEMBL ID: CHEMBL1834108
- Molecule type: Small molecule
- Molecular weight: 257.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 58.8
- LogP: 2.75
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.79

## 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: COc1cc(-c2ccccn2)nc2cnsc12
- Properties:
- ChEMBL ID: CHEMBL1834107
- Molecule type: Small molecule
- Molecular weight: 243.29
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.9
- LogP: 2.76
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of germination of Lepidium sativum at 0.1 mM or 1 mM after 5 days relative to untreated control
- Assay organism: Lepidium sativum
- Target name: Lepidium sativum
- Target type: ORGANISM
- Target organism: Lepidium sativum

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@H]2C(=C)CC[C@@H](C(=C)CO)[C@H](O)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2270096
- Molecule type: Small molecule
- Molecular weight: 234.34
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 2.44
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.72

## 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: C=C1CC[C@H]2[C@H](CO)C(=O)O[C@@H]2[C@@]2(O)C(=C)[C@H](O)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2270097
- Molecule type: Small molecule
- Molecular weight: 280.32
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 0.15
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]Triptorelin from rat full-length gonadotropin-releasing hormone receptor expressed in HEK293 cells
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1nc(OCCF)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
- Properties:
- ChEMBL ID: CHEMBL3233521
- Molecule type: Small molecule
- Molecular weight: 485.51
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 104.94
- LogP: 5.01
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.36; units nM; pChEMBL 8.87

## Query Molecule B
- Canonical SMILES: COc1nc(F)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
- Properties:
- ChEMBL ID: CHEMBL3233520
- Molecule type: Small molecule
- Molecular weight: 441.46
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.71
- LogP: 4.8
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
- Properties:
- ChEMBL ID: CHEMBL14563
- Preferred name: SB-242084
- Molecule type: Small molecule
- Molecular weight: 394.86
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.35
- LogP: 5.13
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 158.49; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CSc1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
- Properties:
- ChEMBL ID: CHEMBL265991
- Molecule type: Small molecule
- Molecular weight: 319.82
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 4.05
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: RAC-beta serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2325997
- Molecule type: Small molecule
- Molecular weight: 398.9
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.93
- LogP: 2.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: COc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
- Properties:
- ChEMBL ID: CHEMBL404347
- Molecule type: Small molecule
- Molecular weight: 554.66
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 105.6
- LogP: 5.93
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Trypanosoma cruzi Tulahuen C4 intracellular amastigotes infected in rat L6 cells
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1452638
- Molecule type: Small molecule
- Molecular weight: 307.8
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 3.48
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15980; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccc(Br)cc1)N1CCCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL379005
- Molecule type: Small molecule
- Molecular weight: 352.25
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 3.59
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in immunocompetent BALB/c nude mouse xenografted with human A549 cells assessed as effect on lung damage or inflammation at 30 mg/kg, iv administered once daily for 29 consecutive days measured after 29 days by hematoxylin-eosin staining based fluorescence microscopy
- Assay organism: Mus musculus
- Assay tissue: Lung
- Assay cell type: A549
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## 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: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)c1cccc(Cn2cc(CCOC(=O)c3cccc(Cn4nnc5c4C(=O)c4ccccc4C5=O)c3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL4646521
- Molecule type: Unknown
- Molecular weight: 860.88
- Heavy atoms: 64
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 185.08
- LogP: 6.57
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL320038
- Molecule type: Small molecule
- Molecular weight: 439.56
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.53
- LogP: 2.92
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 260; units nM; pChEMBL 6.58
- type IC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: O=C(CCCCCNC(=O)c1ccc(-c2ccccc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL143327
- Molecule type: Small molecule
- Molecular weight: 326.4
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 3.15
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: C-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@@H]2COCCN2)c1
- Properties:
- ChEMBL ID: CHEMBL2326624
- Molecule type: Small molecule
- Molecular weight: 576.1
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 123.58
- LogP: 3.21
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 79.43; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@@H]2CCCCN2)c1
- Properties:
- ChEMBL ID: CHEMBL2326622
- Molecule type: Small molecule
- Molecular weight: 574.13
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 114.35
- LogP: 4.37
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Emax
- Label type: binary
- Binary semantics: activity
- Assay description: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as maximal cAMP accumulation incubated for 5 mins by BRET assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)[nH]c2c1)CC3
- Properties:
- ChEMBL ID: CHEMBL5435325
- Molecular weight: 446.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.7
- LogP: 5.28
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- 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 Emax; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)[nH]c2c1)CC3
- Properties:
- ChEMBL ID: CHEMBL5430494
- Molecular weight: 432.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.7
- LogP: 4.89
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration required for displacement of Beta adrenergic receptor specific ligand [3H]dihydroalprenolol from rat brain cerebral cortical membranes
- Target name: Adrenergic receptor beta
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)NCC(O)c1cc(O)c(O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL158865
- Molecule type: Small molecule
- Molecular weight: 229.25
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 1.27
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CC(C)NCC(O)c1ccc(O)c(O)c1F
- Properties:
- ChEMBL ID: CHEMBL161974
- Molecule type: Small molecule
- Molecular weight: 229.25
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 1.27
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Pyridoxal kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1194.86; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
- Properties:
- ChEMBL ID: CHEMBL230011
- Preferred name: TG100-115
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 346.35
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 144.06
- LogP: 2.33
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human MCF7 cells assessed as reduction in cell viability at 1 to 5 uM after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)c(N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)cc4[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4785329
- Molecule type: Unknown
- Molecular weight: 711.88
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 146.37
- LogP: 3.99
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.38

## 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: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)c(N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)cc4[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4745909
- Molecule type: Unknown
- Molecular weight: 674.84
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.28
- LogP: 5.33
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Melan-a
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL2346913
- Molecule type: Small molecule
- Molecular weight: 328.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.67
- LogP: 4.87
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
- Properties:
- ChEMBL ID: CHEMBL448060
- Preferred name: ISOIMPERATORIN
- Molecule type: Small molecule
- Molecular weight: 270.28
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.58
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human ECA109 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: ECa-109
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Fc1ccc(Cn2c3ccccc3c3cc[n+](Cc4ccccc4)cc32)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2402400
- Molecule type: Small molecule
- Molecular weight: 447.35
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.81
- LogP: 2.32
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35400; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: Cc1c2c(cc[n+]1Cc1ccccc1)c1ccccc1n2CCCc1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2402387
- Molecule type: Small molecule
- Molecular weight: 471.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.81
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.17