jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infected in mouse 3T3 cells after 6 days by beta galactosidase reporter assay
- Assay organism: Trypanosoma cruzi
- Assay cell type: 3T3
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccnc4F)cc3[nH]2)c1)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4476581
- Molecule type: Unknown
- Molecular weight: 420.42
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.8
- LogP: 4.59
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 96; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccn4)cn3n2)c1)N1CCC(F)(F)C1
- Properties:
- ChEMBL ID: CHEMBL4450726
- Molecule type: Unknown
- Molecular weight: 439.4
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.31
- LogP: 3.87
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for opioid receptor affinity against the receptor site model site 5
- Assay organism: Rattus norvegicus
- Target name: Opioid receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL340032
- Preferred name: DADLE
- Molecule type: Protein
- Molecular weight: 569.66
- Heavy atoms: 41
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 199.95
- LogP: 0.23
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL1500
- Preferred name: DIHYDROMORPHINE
- Molecule type: Small molecule
- Molecular weight: 287.36
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.93
- LogP: 1.42
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Emax
- Label type: binary
- Binary semantics: activity
- Target name: Retinoic acid receptor RXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C)c2cc(Cl)nc(OCCC(=O)O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5569471
- Molecular weight: 337.76
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.78
- LogP: 2.76
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.78

## 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: CN(c1ccc(C(F)(F)F)cc1)c1cc(Cl)nc(OCCC(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL5572350
- Molecular weight: 375.73
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.55
- LogP: 3.77
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.77

## 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: Inhibition of IKKalpha (unknown origin) by ADP-Glo kinase assay
- Assay organism: Homo sapiens
- Target name: Inhibitor of nuclear factor kappa-B kinase subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccccc1-c1nc(-c2ccccc2)no1
- Properties:
- ChEMBL ID: CHEMBL1876217
- Molecule type: Small molecule
- Molecular weight: 238.25
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.15
- LogP: 3.11
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96
- type IC50; relation =; value 11.02; units nM; pChEMBL 7.96

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

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Bel7404 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BEL-7404
- Target name: BEL-7404 tumor cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@]1(O)O[C@@H](C[C@H]1C)C[C@](C)(O)[C@@H]2OC(=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4087328
- Molecule type: Small molecule
- Molecular weight: 384.43
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 122.52
- LogP: 0.28
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81850; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cisplatin induced hair loss in neonatal C57BL/6 mouse cochlear explants assessed as reduction in cochlear hair cells loss in apex turns pretreated with compound for 2 hrs followed by cisplatin addition and measured after 24 hrs post cisplatin treatment
- Assay organism: Mus musculus
- Assay tissue: Cochlea
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc2c(=O)n(-c3ccccc3)[se]c12
- Properties:
- ChEMBL ID: CHEMBL5518110
- Molecular weight: 304.21
- Heavy atoms: 18
- Hydrogen bond acceptors: 2
- TPSA: 31.23
- LogP: 2.06
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1cccc2c(=O)n(-c3cccnc3)[se]c12
- Properties:
- ChEMBL ID: CHEMBL5558028
- Molecular weight: 305.19
- Heavy atoms: 18
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 1.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at Gal4-fused human MR LBD expressed in HEK293T cells assessed as inhibition of aldosterone-induced transactivation activity after 18 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Mineralocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CCc1cccc(NC(N)=O)n1
- Properties:
- ChEMBL ID: CHEMBL4075462
- Molecule type: Small molecule
- Molecular weight: 271.32
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 77.24
- LogP: 2.37
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: Cc1ccccc1C(C)Cc1ccnc(NC(N)=O)c1
- Properties:
- ChEMBL ID: CHEMBL3643674
- Molecule type: Small molecule
- Molecular weight: 269.35
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 68.01
- LogP: 3.23
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at VEGFR2
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL45752
- Molecule type: Small molecule
- Molecular weight: 341.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 4.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(Nc2nccc(-n3ccnc3-c3cccnc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL48834
- Molecule type: Small molecule
- Molecular weight: 342.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.52
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of 17-betaHSD1 (unknown origin) at 5 uM
- Assay organism: Homo sapiens
- Target name: 17-beta-hydroxysteroid dehydrogenase type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cc2cc(O)ccc2s1
- Properties:
- ChEMBL ID: CHEMBL3335363
- Molecule type: Small molecule
- Molecular weight: 192.24
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 2.81
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.71

## 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: COc1ccc2sc(C(=O)N(C)OC)cc2c1
- Properties:
- ChEMBL ID: CHEMBL3335365
- Molecule type: Small molecule
- Molecular weight: 251.31
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 2.54
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human leukemia cell line K562
- 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](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL852
- Preferred name: MELPHALAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.2
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.56
- LogP: 1.93
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: COc1cc(C)c2ccc(O)c(C(=O)OCCOC(=O)C(N)Cc3ccc(N(CCCl)CCCl)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL362515
- Molecule type: Small molecule
- Molecular weight: 563.48
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.32
- LogP: 4.42
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro concentration required to inhibit peak currents in cerebral cortical neurones of rat
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1Cl
- Properties:
- ChEMBL ID: CHEMBL190925
- Molecule type: Small molecule
- Molecular weight: 342.83
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.29
- LogP: 4.24
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 113; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: Oc1noc(C2CCNCC2)c1Cc1ccc2cccc(Br)c2c1
- Properties:
- ChEMBL ID: CHEMBL366160
- Molecule type: Small molecule
- Molecular weight: 387.28
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.29
- LogP: 4.35
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against cholecystokinin type A receptor from bovine striatal binding assay
- Assay organism: Bos taurus
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3143146
- Molecule type: Small molecule
- Molecular weight: 855.07
- Heavy atoms: 61
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 216.85
- LogP: 5.28
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7400; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL323521
- Molecule type: Protein
- Molecular weight: 840.98
- Heavy atoms: 61
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 254.15
- LogP: 3.9
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Clc1cc(CO/N=C2\CN3CCC2C3)on1
- Properties:
- ChEMBL ID: CHEMBL320221
- Molecule type: Small molecule
- Molecular weight: 278.14
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 50.86
- LogP: 1.96
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36300; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: COc1cc(CO/N=C2\CN3CCC2C3)on1.Cl
- Properties:
- ChEMBL ID: CHEMBL274822
- Molecule type: Small molecule
- Molecular weight: 273.72
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 60.09
- LogP: 1.31
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: deltaTm
- Label type: binary
- Binary semantics: activity
- Target name: quadruplex DNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3ccccc3c3cc(C(=O)N4CCN(CCO)CC4)nc2c31
- Properties:
- ChEMBL ID: CHEMBL4442743
- Molecule type: Unknown
- Molecular weight: 486.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 96.61
- LogP: 2.36
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## 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 deltaTm; comment Not Active
- type deltaTm; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN1CCN(C(=O)c2cc3c4ccccc4n4c(=O)c5ccccc5c(n2)c34)CC1
- Properties:
- ChEMBL ID: CHEMBL4472658
- Molecule type: Unknown
- Molecular weight: 410.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.92
- LogP: 3.37
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL485652
- Preferred name: STAVUDINE TRIPHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 464.15
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 223.91
- LogP: -0.36
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 32; units nM; pChEMBL 7.5
- type Ki; relation =; value 70000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL193952
- Preferred name: ZIDOVUDINE TRIPHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 507.18
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 272.67
- LogP: 0.15
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.12