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: Inhibition of recombinant MPS1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase TTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2-c2n[nH]c3cccc1c23
- Properties:
- ChEMBL ID: CHEMBL7064
- Molecule type: Small molecule
- Molecular weight: 220.23
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.75
- LogP: 2.77
- Rotatable bonds: 0
- 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 = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1950; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
- Properties:
- ChEMBL ID: CHEMBL1236095
- Molecule type: Small molecule
- Molecular weight: 676.74
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 126.3
- LogP: 5.82
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells at 50 uM by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C/C=C/CCCC[C@@H](O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL4634948
- Molecule type: Unknown
- Molecular weight: 396.87
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 3.68
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## 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[C@H]1OC(=O)c2c(O)cc(O)c(Cl)c2/C=C/CC/C=C/[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4634720
- Molecule type: Unknown
- Molecular weight: 324.76
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.02
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Inosine-5'-monophosphate dehydrogenase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]1(O)[C@@H](CSSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@]2(C)O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL550705
- Molecule type: Small molecule
- Molecular weight: 592.66
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 238.62
- LogP: -0.77
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.11

## 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(/C=C/C(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4278557
- Molecule type: Small molecule
- Molecular weight: 475.5
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.32
- LogP: 4.02
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa PAO1 assessed as growth inhibition at 10 mg/ml after 16 to 20 hrs in presence of 0.2 mM L-histidine
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CCN(CCc1ccccc1)C(=O)CSc1ncccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1254366
- Molecule type: Small molecule
- Molecular weight: 344.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.5
- LogP: 2.96
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.75

## 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: CCCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)O)ccc12
- Properties:
- ChEMBL ID: CHEMBL1254106
- Molecule type: Small molecule
- Molecular weight: 304.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.74
- LogP: 3.3
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@H]2/C=C(\C)C[C@@H]3C=C(C/C=C/[C@@](C)(OO)CC[C@H]12)C(=O)O3
- Properties:
- ChEMBL ID: CHEMBL512307
- Molecule type: Small molecule
- Molecular weight: 360.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 3.26
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1550; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@H]2/C=C(\C)C[C@@H]3C=C(CC[C@@H](OO)C(=C)CC[C@H]12)C(=O)O3
- Properties:
- ChEMBL ID: CHEMBL471694
- Molecule type: Small molecule
- Molecular weight: 360.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 3.26
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against catalytic domain of human cloned Carbonic anhydrase IX by the CO2 hydration method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CS(=O)(=O)c2cc(S(N)(=O)=O)ccc21
- Properties:
- ChEMBL ID: CHEMBL195947
- Molecule type: Small molecule
- Molecular weight: 259.31
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 94.3
- LogP: 0.48
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CCOc1ccc2nc(S(N)(=O)=O)sc2c1
- Properties:
- ChEMBL ID: CHEMBL18
- Preferred name: ETHOXZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 258.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.28
- LogP: 1.34
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in rat N27 cells at 10 to 30 uM incubated for 24 hrs in presence of 6-OHDA by brightfield/ fluorescence imaging
- Assay organism: Rattus norvegicus
- Assay cell type: N27
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2Cl)o1
- Properties:
- ChEMBL ID: CHEMBL5555816
- Molecular weight: 354.84
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.34
- LogP: 4.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.67

## 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=C(O)/C=C/c1nc(-c2ccccc2)c(-c2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL5417665
- Molecular weight: 291.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.33
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells assessed as inhibition of cell proliferation incubated for 4 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCC[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5287303
- 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 = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8900; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(c1ccccc1)c1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5280637
- Molecular weight: 1439.82
- Heavy atoms: 105
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 15
- TPSA: 479.38
- LogP: 3.33
- Rotatable bonds: 46
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Aldehyde dehydrogenase, dimeric NADP-preferring
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccccc1CNc1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4109146
- Molecule type: Small molecule
- Molecular weight: 264.23
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.17
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5200; units nM; pChEMBL 5.28; comment 390582

## Query Molecule B
- Canonical SMILES: O=C1C(=O)N(C/C=C/c2ccccc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1453099
- Molecule type: Small molecule
- Molecular weight: 263.3
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 2.93
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [3H]CC1([3H])CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2OCC(=O)N3)CC1
- Properties:
- ChEMBL ID: CHEMBL4077829
- Molecule type: Small molecule
- Molecular weight: 467.48
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.59
- LogP: 3.99
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.59; units nM; pChEMBL 9.23

## Query Molecule B
- Canonical SMILES: C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](Cc5ccccc5)(O[C@@H]1[C@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
- Properties:
- ChEMBL ID: CHEMBL4060041
- Molecule type: Small molecule
- Molecular weight: 628.72
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 120.75
- LogP: 4.74
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.91
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Target name: NSCLC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=Nc1ccc(O)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL1479316
- Molecule type: Small molecule
- Molecular weight: 174.16
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.55
- LogP: 2.34
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 1000; units nM; pChEMBL 6; comment Active
- type Potency; relation =; value 4000; units nM; pChEMBL 5.4; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)C(=O)NC(c1ccco1)c1ccc2cccnc2c1O
- Properties:
- ChEMBL ID: CHEMBL1601133
- Molecule type: Small molecule
- Molecular weight: 310.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.36
- LogP: 3.4
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CK1delta
- Assay organism: Homo sapiens
- Target name: Casein kinase I isoform delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4cc(F)ccc4c3)nn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4643993
- Molecule type: Unknown
- Molecular weight: 399.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 45.15
- LogP: 4.25
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5210; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4129018
- Preferred name: MW-150
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 381.48
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 45.15
- LogP: 4.11
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human A375 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL191334
- Preferred name: NUTLIN-3
- Molecule type: Small molecule
- Molecular weight: 581.5
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.47
- LogP: 5.89
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4335.24; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL1023
- Preferred name: BEXAROTENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 348.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Co(II) form of Escherichia coli MetAP
- Assay organism: Escherichia coli
- Target name: Methionine aminopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: C#CCOc1ccccc1-c1ccc(C(=O)O)o1
- Properties:
- ChEMBL ID: CHEMBL200718
- Molecule type: Small molecule
- Molecular weight: 242.23
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.67
- LogP: 2.66
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 98900; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: OCc1ccc(-c2ccccc2Cl)o1
- Properties:
- ChEMBL ID: CHEMBL199389
- Molecule type: Small molecule
- Molecular weight: 208.64
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.37
- LogP: 3.09
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against pseudovirus HIV-1 HXB-2 subtype A pseudotyped Env BG505-T332N infected in human U87.CD4.CXCR4 cells assessed as reduction in viral infection measured after 3 days by luciferase based assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: U87.CD4.CXCR4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2F)[nH]1)c1nc(CCO)cs1
- Properties:
- ChEMBL ID: CHEMBL5278363
- Molecular weight: 442.44
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 118; units nM; pChEMBL 6.93

## Query Molecule B
- Canonical SMILES: NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4547005
- Molecule type: Unknown
- Molecular weight: 410.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.39