jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells assessed as inhibition of cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)/C=C/c2nc3ccccn3c2-c2ccc(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4284096
- Molecule type: Small molecule
- Molecular weight: 440.5
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.06
- LogP: 5.32
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3640; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(-c2c(/C=C/C(=O)/C=C/c3ccccc3)nc3ccccn23)c1
- Properties:
- ChEMBL ID: CHEMBL4283468
- Molecule type: Small molecule
- Molecular weight: 410.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.83
- LogP: 5.31
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Ephrin type-A receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4094800
- Molecule type: Small molecule
- Molecular weight: 461.69
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 5.1
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.52

## 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: CC(C)C[C@@H](CC(=O)O)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4065683
- Molecule type: Small molecule
- Molecular weight: 503.77
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.63
- LogP: 6.43
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SGLT2
- Assay organism: Homo sapiens
- Target name: Sodium/glucose cotransporter 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2018096
- Preferred name: IPRAGLIFLOZIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 404.46
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 90.15
- LogP: 2.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.38; units nM; pChEMBL 8.13

## Query Molecule B
- Canonical SMILES: Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL2048484
- Preferred name: CANAGLIFLOZIN ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 444.52
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 90.15
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of Vgamma9/Vdelta2 T cell mediated T-24 cell lysis co-expressing GFP at 10 pM preincubated 4 hrs followed by compound washout and subsequent Vgamma9Vdelta2 T cell addition at 8:1 effector/target ratio and measured after 18 hrs by fluorescence based assay
- Assay organism: Homo sapiens
- Assay cell type: Vgamma9Vdelta2 T cell
- Target name: Butyrophilin subfamily 3 member A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\CC(F)(F)P(=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccccc1)CO
- Properties:
- ChEMBL ID: CHEMBL4793602
- Molecule type: Unknown
- Molecular weight: 419.41
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.86
- LogP: 4.5
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.35

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

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

## Query Molecule B
- Canonical SMILES: C/C(=C\CCP(=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccccc1)CO
- Properties:
- ChEMBL ID: CHEMBL4790695
- Molecule type: Unknown
- Molecular weight: 383.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.86
- LogP: 3.91
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to immobilized pig brain tubulin assessed as equilibrium dissociation constant by SPR assay
- Assay organism: Sus scrofa
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cccc3[nH]c(-c4cccc5c4ccn5C)nc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4852240
- Molecule type: Unknown
- Molecular weight: 413.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.3
- LogP: 5.41
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 12700; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
- Assay organism: Cavia porcellus
- Target name: Gastrin/cholecystokinin type B receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL338752
- Molecule type: Small molecule
- Molecular weight: 585.7
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 120.96
- LogP: 5.15
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 791; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccccc2)C[C@@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL339451
- Molecule type: Small molecule
- Molecular weight: 585.7
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 120.96
- LogP: 5.15
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]SB269970 from human 5-HT7 receptor expressed in HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL93240
- Preferred name: METITEPINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 356.56
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 6.48
- LogP: 4.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.7; units nM; pChEMBL 8.77

## Query Molecule B
- Canonical SMILES: O=C1CC2Cc3ccsc3C2=NN1CCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5275394
- Molecular weight: 601.8
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 78.22
- LogP: 4.65
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: GIST430
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCN6CCCC6)ccn45)ncn3)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL5314917
- Preferred name: IDRX-42
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 508.63
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85.4
- LogP: 4.67
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK2 (unknown origin) by radiometric assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH]c(=O)c3)[nH]2)cc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL3313935
- Molecule type: Small molecule
- Molecular weight: 397.34
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.67
- LogP: -0.39
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 274; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2[nH]c(C3CCNCC3)nc2-c2ccc(F)cc2)cc[nH]1
- Properties:
- ChEMBL ID: CHEMBL3314283
- Molecule type: Small molecule
- Molecular weight: 338.39
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 73.57
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TGFBR1 transfected in human HepG2 cells after 24 hrs by plasminogen activator inhibitor-luciferase reporter gene assay
- Assay cell type: HepG2
- Target name: TGF-beta receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL519939
- Molecule type: Small molecule
- Molecular weight: 362.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.45
- LogP: 3.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.58

## 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 EC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2nc(N3CCOCC3)[nH]c2-c2ccc3ncnn3c2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL520104
- Molecule type: Small molecule
- Molecular weight: 379.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.23
- LogP: 2.47
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in C57BL/6 mouse plasma after 30 mins
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: Plasma
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3634252
- Molecule type: Small molecule
- Molecular weight: 521.66
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.66
- LogP: 5.24
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.32

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3cccc4ccccc34)ccc21
- Properties:
- ChEMBL ID: CHEMBL3634254
- Molecule type: Small molecule
- Molecular weight: 521.66
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.66
- LogP: 5.24
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cnc(N2CCN(Cc3c[nH]c4ncccc34)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL460644
- Molecule type: Small molecule
- Molecular weight: 294.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.94
- LogP: 1.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1170; units nM; pChEMBL 5.93

## Query Molecule B
- Canonical SMILES: OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL460854
- Molecule type: Small molecule
- Molecular weight: 380.92
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 39.26
- LogP: 4.88
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa 9A10 tracheal isolates from mechanically ventilated chronic respiratory insufficiency patient
- Assay organism: Pseudomonas aeruginosa
- Assay tissue: Trachea
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL44354
- Preferred name: CEFTAZIDIME
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 546.59
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 191.22
- LogP: -1.3
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## 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: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
- Properties:
- ChEMBL ID: CHEMBL186
- Preferred name: CEFEPIME
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 480.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 150.04
- LogP: -1.28
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Disruption of membrane integrity in Pseudomonas aeruginosa at 8 times MIC by calcein-AM/PI staining based fluorescence analysis
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/Nc2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5177137
- Molecular weight: 419.44
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 111.46
- LogP: 2.24
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.31

## 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: O=C1c2cccc3c(N/N=C/c4ccc5ccccc5c4)ccc(c23)C(=O)N1C(CO)CO
- Properties:
- ChEMBL ID: CHEMBL5205346
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.23
- LogP: 3.39
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against FGFR2 amplified human KATO III cells assessed as reduction in cell number at 50 to 500 nM measured after 5 days by microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: KATO III
- Target name: KATO III stomach cancer cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
- Properties:
- ChEMBL ID: CHEMBL3828009
- Preferred name: LY-2874455
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 444.32
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.85
- LogP: 4.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

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

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

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCNC(=O)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c2c1)c1c(Cl)cncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5589978
- Molecular weight: 812.72
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 193.3
- LogP: 5.96
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1