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: Binding affinity to GSTO1 in human A549 cells lysates grown on SILAC media at 10 uM incubated for 1 hr by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Glutathione S-transferase omega-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCOC(=O)/C(C)=C(C)\C=C\[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4449005
- Molecule type: Unknown
- Molecular weight: 508.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.36
- LogP: 3.91
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.19

## 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#CCOC(=O)/C(C)=C(C)\C=C\[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4438535
- Molecule type: Unknown
- Molecular weight: 490.64
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.13
- LogP: 4.72
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of AAC(6')-1e (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CNC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4438817
- Molecule type: Unknown
- Molecular weight: 855.94
- Heavy atoms: 61
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 19
- TPSA: 361.98
- LogP: -4.63
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.06

## 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: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CNC(=O)CCCc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL445770
- Molecule type: Small molecule
- Molecular weight: 884
- Heavy atoms: 63
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 19
- TPSA: 361.98
- LogP: -3.85
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity in mouse by hot plate test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL310934
- Molecule type: Small molecule
- Molecular weight: 218.3
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 1.76
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.72

## 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: CN1CC[C@]2(C)c3cc(O)ccc3N(C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL73782
- Molecule type: Small molecule
- Molecular weight: 218.3
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 1.76
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Metabotropic glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(N2C(=O)c3cccc(Br)c3C2=O)c(Cl)c1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL3357576
- Molecule type: Small molecule
- Molecular weight: 456.68
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 4.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11.8; units nM; pChEMBL 7.93
- type IC50; relation =; value 11.75; units nM; pChEMBL 7.93

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(N2C(=O)c3cccc(I)c3C2=O)c(Cl)c1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL3357577
- Molecule type: Small molecule
- Molecular weight: 503.68
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 4.39
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antibiofilm activity against Staphylococcus aureus ATCC 25923 at 1 to 2 times of MIC after 24 hrs by crystal violet staining based assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC(=O)NC(Cc1cn(CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)CC)nn1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4445466
- Molecule type: Unknown
- Molecular weight: 2780.67
- Heavy atoms: 196
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 34
- TPSA: 1025.43
- LogP: -0.9
- Rotatable bonds: 107
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL2397513
- Molecule type: Unknown
- Molecular weight: 1203.5
- Heavy atoms: 85
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 18
- TPSA: 490.66
- LogP: -5.24
- Rotatable bonds: 29
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Yellow fever virus 17D infected in African green monkey Vero cells assessed as time required for inhibition of viral replication at 6400 uM up to 12 hrs post-viral infection
- Assay organism: Yellow fever virus
- Assay cell type: Vero
- Target name: Yellow fever virus
- Target type: ORGANISM
- Target organism: Yellow fever virus

## Reference Molecule A
- Canonical SMILES: NC(=O)c1nc(F)cnc1O
- Properties:
- ChEMBL ID: CHEMBL221722
- Preferred name: FAVIPIRAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 157.1
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.1
- LogP: -0.58
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## 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: NC(=O)c1nccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
- Properties:
- ChEMBL ID: CHEMBL261459
- Molecule type: Small molecule
- Molecular weight: 271.23
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 147.9
- LogP: -3.05
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Genotoxicity in human HCT8 cells assessed as DNA strand breaks at 5 uM after 24 hrs by comet assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-8
- Target name: HCT-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H](n2cc(-c3ccccc3)nn2)[C@H]1Br
- Properties:
- ChEMBL ID: CHEMBL1098852
- Molecule type: Small molecule
- Molecular weight: 464.32
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 4.24
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- 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: CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@H]1Br
- Properties:
- ChEMBL ID: CHEMBL1095527
- Molecule type: Small molecule
- Molecular weight: 482.31
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 4.37
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of Rv1334 RNA expression in Mycobacterium tuberculosis H37Rv ATCC 27294 at 2 to 10 ug/ml after 6 hrs by microarray analysis
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: Oc1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL310555
- Preferred name: OXYQUINOLINE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 145.16
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 1.94
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## 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=CC(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL590
- Preferred name: MENADIONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 172.18
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 2.01
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HSV1 infected african green monkey Vero cells assessed as reduction of plaque formation after 3 days by using crystal violet stain
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: Vero
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL151
- Preferred name: LUTEOLIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 286.24
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 2.28
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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: O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1221848
- Molecule type: Small molecule
- Molecular weight: 332.26
- Heavy atoms: 23
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 184.98
- LogP: -2.4
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]pentazocine from guinea pig brain membrane sigma 1 receptor incubated for 120 mins
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4085956
- Molecule type: Small molecule
- Molecular weight: 321.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.16
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 61.7; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4073004
- Molecule type: Small molecule
- Molecular weight: 321.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.16
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Oxytocin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CC3C=CC(=O)N3Cc3ccccc32)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL237772
- Molecule type: Small molecule
- Molecular weight: 489.93
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.72
- LogP: 4.97
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.56

## 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 IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL237987
- Molecule type: Small molecule
- Molecular weight: 426.83
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.5
- LogP: 4.99
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation at 10 uM preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N2C(=O)/C(=C\c3ccccc3)C2(C(=O)NC(C)(C)C)c2cccc(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4166448
- Molecule type: Small molecule
- Molecular weight: 474.99
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 5.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.39

## 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: COc1ccc(N2C(=O)/C(=C\c3ccccc3)C2(C(=O)NC(C)(C)C)c2ccc(C(F)(F)F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4166756
- Molecule type: Small molecule
- Molecular weight: 508.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 5.95
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.73

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

## Reference Molecule A
- Canonical SMILES: C=C[C@](C)(CC/C=C(\C)C(=O)O[C@H]1C[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL526501
- Preferred name: PORSAPOGENIN 8
- Molecule type: Small molecule
- Molecular weight: 2006.15
- Heavy atoms: 139
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 47
- TPSA: 735.49
- LogP: -8.4
- Rotatable bonds: 29
- Ring count: 14
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: C=C[C@](C)(CC/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@](C)(C=C)CC/C=C(\C)C(=O)O[C@H]2C[C@]3(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](C)[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3CC2(C)C)O[C@@H]1C)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL452115
- Preferred name: JULIBROSIDE III
- Molecule type: Small molecule
- Molecular weight: 2197.42
- Heavy atoms: 153
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 48
- TPSA: 750.43
- LogP: -5.01
- Rotatable bonds: 35
- Ring count: 14
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Bifunctional dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Leishmania major

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2cc(NCc3ccc(O)cc3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL174153
- Molecule type: Small molecule
- Molecular weight: 281.32
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 110.08
- LogP: 2.11
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1020; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2cc(NCCn3c(C(F)(F)F)nc4cc(Cl)c(Cl)cc43)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL3410464
- Molecule type: Small molecule
- Molecular weight: 456.26
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.67
- LogP: 4.58
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.12