jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Hepatitis A virus cellular receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2noc(-c3cccc(NC(=O)COc4ccc(C)cc4)c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5440144
- Molecular weight: 415.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.48
- LogP: 4.74
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 9450; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2noc(-c3cccc(OCC(=O)Nc4cccc(OC)c4)c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5428825
- Molecular weight: 431.45
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.71
- LogP: 4.44
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Potentiation of oxacillin-induced antibacterial activity against Staphylococcus aureus ATCC 25923 assessed as reduction in oxacillin MIC at 0.5 mM incubated for 20 hrs by serial dilution broth microplate method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: O=C1NC(N2CCNCC2)=N/C1=C\c1ccsc1
- Properties:
- ChEMBL ID: CHEMBL3617219
- Molecule type: Small molecule
- Molecular weight: 262.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 56.73
- LogP: 0.48
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1NC(N2CCNCC2)=N/C1=C\c1cccs1
- Properties:
- ChEMBL ID: CHEMBL3617218
- Molecule type: Small molecule
- Molecular weight: 262.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 56.73
- LogP: 0.48
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
- Assay organism: Mus musculus
- Target name: Bifunctional epoxide hydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Cl)cc1Cl)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL2436571
- Molecule type: Small molecule
- Molecular weight: 468.33
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.65
- LogP: 5.43
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1112; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3CCOCC3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL2436583
- Molecule type: Small molecule
- Molecular weight: 455.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.11
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins by Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)NCCc4ccc(O)cc4)cc3[C@H]2C(=O)NCCc2ccc(O)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL500729
- Preferred name: GROSSAMIDE
- Molecule type: Small molecule
- Molecular weight: 624.69
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 146.58
- LogP: 4.77
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39300; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: Oc1ccc([C@@H]2c3cc(O)cc(O)c3[C@H]3[C@H](c4ccc(O)cc4)c4cc(O)cc(O)c4[C@@H]23)cc1
- Properties:
- ChEMBL ID: CHEMBL4538773
- Molecule type: Unknown
- Molecular weight: 454.48
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 121.38
- LogP: 5.08
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Ramos cells assessed as inhibition of cell proliferation incubated for 4 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: Ramos
- Target name: Ramos
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5290555
- Molecular weight: 1439.82
- Heavy atoms: 105
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 15
- TPSA: 479.38
- LogP: 3.4
- Rotatable bonds: 46
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(c1ccccc1)c1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5279512
- Molecular weight: 1579.89
- Heavy atoms: 115
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 15
- TPSA: 658.78
- LogP: -1
- Rotatable bonds: 46
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MMP11 (unknown origin) up to 50 uM
- Assay organism: Homo sapiens
- Target name: Stromelysin-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NC1CCc2cccc(-c3ccccc3)c2CC1=O
- Properties:
- ChEMBL ID: CHEMBL1821978
- Molecule type: Small molecule
- Molecular weight: 287.79
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 43.09
- LogP: 3.16
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.82

## 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: NC1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O
- Properties:
- ChEMBL ID: CHEMBL1852660
- Molecule type: Small molecule
- Molecular weight: 330.23
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 43.09
- LogP: 3.5
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Geotrichum candidum AS2.498 assessed as zone of inhibition at 100 ug/disk after 24 hrs
- Assay organism: Geotrichum candidum
- Target name: Geotrichum candidum
- Target type: ORGANISM
- Target organism: Geotrichum candidum

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)c2cc3c(cc2O1)C[C@H](C(C)(C)O)O3
- Properties:
- ChEMBL ID: CHEMBL465528
- Preferred name: PESTALOTHEOL D
- Molecule type: Small molecule
- Molecular weight: 276.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 2.5
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.86

## 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: CC1(C)CC(=O)C2=C(C[C@]3(O)C[C@H](C(C)(C)O)O[C@H]3C2)O1
- Properties:
- ChEMBL ID: CHEMBL465698
- Preferred name: PESTALOTHEOL B
- Molecule type: Small molecule
- Molecular weight: 296.36
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 1.46
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Prostaglandin reductase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCN2Cc3cc(C#CC)c(-c4c(O)cccc4Cl)c(F)c3OC[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL5417514
- Molecular weight: 440.9
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.01
- LogP: 3.81
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- 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: C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)CC3)cc2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL4129274
- Molecule type: Small molecule
- Molecular weight: 851.47
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 183.34
- LogP: 4.76
- Rotatable bonds: 24
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in male ICR-SPF mouse assessed as induction of body weight changes at 30 mg/kg, iv administered as single dose measured 14 days post dose
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C=CC2
- Properties:
- ChEMBL ID: CHEMBL3314099
- Molecule type: Small molecule
- Molecular weight: 356.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 44.76
- LogP: 4.03
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.77

## 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: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1CCC2
- Properties:
- ChEMBL ID: CHEMBL3314100
- Molecule type: Small molecule
- Molecular weight: 358.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 44.76
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding activity against Endothelin B receptor 0f Porcine cerebellum membranes
- Assay organism: Sus scrofa
- Assay tissue: Cerebellum
- Target name: Endothelin receptor type B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL303204
- Molecule type: Protein
- Molecular weight: 598.7
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 189.8
- LogP: 0.69
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47000; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL293874
- Molecule type: Protein
- Molecular weight: 584.67
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 189.8
- LogP: 0.3
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-468 cells assessed as cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc(-c2ccc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc2)c1
- Properties:
- ChEMBL ID: CHEMBL4848466
- Molecule type: Unknown
- Molecular weight: 711.8
- Heavy atoms: 53
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 144.15
- LogP: 5.22
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32510; units nM; pChEMBL 4.49

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc(N(C)C)c2C)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4856736
- Molecule type: Unknown
- Molecular weight: 754.87
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 147.39
- LogP: 5.29
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for MYLK2 kinase domain
- Target name: Myosin light chain kinase 2, skeletal/cardiac muscle
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL572878
- Preferred name: TOZASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.07
- LogP: 3.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 43; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL939
- Preferred name: GEFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IFN-gamma release in human PBMC assessed as incubated for 48 hrs in presence of HMBPP by ELISA
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)OP(=O)(O)OC/C=C(/CO)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5613099
- Molecular weight: 338.19
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 133.52
- LogP: 1.37
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: Cc1ccc(C/C(=C\COP(=O)(O)OP(=O)(O)O)CO)cc1
- Properties:
- ChEMBL ID: CHEMBL5612965
- Molecular weight: 352.22
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 133.52
- LogP: 1.68
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human EC109 cells assessed as reduction in cell proliferation incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: ECa-109
- Target name: ECa-109 cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: S=C(NCCc1c[nH]c2ccc(Cl)cc12)N/N=C/c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4584971
- Molecule type: Unknown
- Molecular weight: 357.87
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 65.1
- LogP: 3.26
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2560; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: S=C(NCc1ccccc1)N/N=C/c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL1765796
- Molecule type: Small molecule
- Molecular weight: 270.36
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.31
- LogP: 2.08
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human nNOS
- Assay organism: Homo sapiens
- Target name: Nitric oxide synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1CCCC2
- Properties:
- ChEMBL ID: CHEMBL43815
- Molecule type: Small molecule
- Molecular weight: 311.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.38
- LogP: 3.15
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: N=C(Nc1ccc(CCNCCc2cccc(Cl)c2)cc1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL2333953
- Molecule type: Small molecule
- Molecular weight: 383.95
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 47.91
- LogP: 5.21
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.46