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 FGF2-induced rat L6 cells stably expressing human full-length FGFR1c assessed as upregulation of cleaved PARP expression at 50 uM incubated for 24 hrs by Western blotting analysis
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: L6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5597178
- Molecular weight: 3004.36
- Heavy atoms: 213
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 46
- TPSA: 1231.53
- LogP: -9.4
- Rotatable bonds: 103
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

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

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

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCOCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5598231
- Molecular weight: 2872.2
- Heavy atoms: 204
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 43
- TPSA: 1203.84
- LogP: -9.45
- Rotatable bonds: 94
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Substrate activity at equine serum BuChE assessed as compound hydrolysis at 10XIC50 measured after 24 hrs by HPLC analysis
- Assay organism: Equus caballus
- Assay tissue: Serum
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC[N+](C)(C)C.[I-]
- Properties:
- ChEMBL ID: CHEMBL5413592
- Molecular weight: 566.48
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 1.19
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.28

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: C[N+](C)(C)CCOC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5437440
- Molecular weight: 510.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: -0.22
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro anticholinergic activity was determined by acetylcholine induced contraction of 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: CCCC(OCCN1CCN(CCC(=O)O)CC1)c1ccccc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1744371
- Molecule type: Small molecule
- Molecular weight: 566.6
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 202.21
- LogP: 2.06
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1949.84; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: CCOC(=O)CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL1743876
- Molecule type: Small molecule
- Molecular weight: 468.97
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.01
- LogP: 4.06
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Retinoic acid receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCNC(=O)COc1ccc(-c2ccc(C(=O)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL513560
- Molecule type: Small molecule
- Molecular weight: 355.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 4.13
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## 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: C=CCc1cc(OCOCCOC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL481272
- Molecule type: Small molecule
- Molecular weight: 530.66
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.06
- LogP: 6.48
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected in MDCK cells assessed as reduction of virus-induced cytopathic effect after 72 hrs by microscopic analysis
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3415895
- Molecule type: Small molecule
- Molecular weight: 1402.13
- Heavy atoms: 99
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 23
- TPSA: 495.24
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 14
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)Oc5cc3cc(c5O)Oc3ccc(cc3)[C@H]2O)NC(=O)[C@H](Nc2c(NCc3ccc(-c5ccccc5)cc3)c(=O)c2=O)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL3415904
- Molecule type: Small molecule
- Molecular weight: 1405.35
- Heavy atoms: 104
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 22
- TPSA: 428.4
- LogP: 6.79
- Rotatable bonds: 7
- Ring count: 16
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: rhinovirus B14
- Target type: ORGANISM
- Target organism: rhinovirus B14

## Reference Molecule A
- Canonical SMILES: C1=C(/C=C/c2ccccn2)COc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3103506
- Molecule type: Small molecule
- Molecular weight: 235.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.12
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2930; units nM; pChEMBL 5.53

## Query Molecule B
- Canonical SMILES: Clc1ccc2c(c1)C=C(/C=C/c1ccccn1)CO2
- Properties:
- ChEMBL ID: CHEMBL3103507
- Molecule type: Small molecule
- Molecular weight: 269.73
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.12
- LogP: 4.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells assessed as inhibition of cell growth
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## 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 IC50; relation =; value 3050; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL5182450
- Molecular weight: 487.59
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.68
- LogP: 4.16
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human TM9SF4 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Transmembrane 9 superfamily member 4
- 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 = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 95322.67; units nM; pChEMBL 4.02

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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Afadin- and alpha-actinin-binding protein
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL595
- Preferred name: PIOGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 356.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.29
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.83

## 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: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Bile acid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL603278
- Molecule type: Small molecule
- Molecular weight: 456.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.4
- LogP: 5.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.54

## 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 EC50; relation =; value 112; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
- Properties:
- ChEMBL ID: CHEMBL601221
- Molecule type: Small molecule
- Molecular weight: 549.64
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.1
- LogP: 4.74
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of (-)-[3H]dihydroalprenolol from beta adrenergic receptor in frog erythrocyte membrane after 10 mins by liquid scintillation counting analysis
- Assay organism: Anura
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCc1ccccc1OCC(O)CNC(C)C
- Properties:
- ChEMBL ID: CHEMBL1159723
- Molecule type: Small molecule
- Molecular weight: 251.37
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.38
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2.5; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: C=CCc1ccccc1OCC(O)CNC(C)C.O=C(O)C(O)C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3249366
- Molecule type: Small molecule
- Molecular weight: 399.44
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 156.55
- LogP: 0.03
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Disaggregation of amyloid beta (25 to 35) (unknown origin) self aggregation at 15 uM incubated for 24 hrs by transmission electron microscopy analysis
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## 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: CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](OC(=O)NCc5ccccc5)C(C)(C)[C@@H]4CC[C@]23C)O1
- Properties:
- ChEMBL ID: CHEMBL5288074
- Molecular weight: 593.89
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.79
- LogP: 8.68
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against CDK4 using recombinant human cyclin D2-CDK4 complex expressed in sf9 cells
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C(O)c1ccc2n1C(=O)c1cccc(NC(=O)Nc3ccccn3)c1-2
- Properties:
- ChEMBL ID: CHEMBL344130
- Molecule type: Small molecule
- Molecular weight: 346.35
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.25
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccn1)Nc1cccc2ncccc12
- Properties:
- ChEMBL ID: CHEMBL143704
- Molecule type: Small molecule
- Molecular weight: 264.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.91
- LogP: 3.27
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux at 0.1 to 10 nM after 18 hrs by Fluo-4 AM dye based FLIPR assay relative to NMU
- Assay organism: Homo sapiens
- Target name: Neuromedin-U receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1F)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(=O)N[C@@H](CC(N)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4094770
- Molecule type: Small molecule
- Molecular weight: 1016.17
- Heavy atoms: 72
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 11
- TPSA: 391.58
- LogP: -1.3
- Rotatable bonds: 27
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.02

## 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(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(=O)N[C@@H](CC(N)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3425593
- Molecule type: Small molecule
- Molecular weight: 1016.17
- Heavy atoms: 72
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 11
- TPSA: 391.58
- LogP: -1.3
- Rotatable bonds: 27
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against the cytopathic effect of HIV-2 MS strain in CEM-SS cells
- Assay organism: Homo sapiens
- Assay cell type: CEM-SS
- Target name: CEM-SS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: Cn1cnc2c(ncn2C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=S
- Properties:
- ChEMBL ID: CHEMBL609524
- Molecule type: Small molecule
- Molecular weight: 378.3
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 152.09
- LogP: -0.77
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.85