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 recombinant full-length N-terminal His-FLAG-GST-tagged SRC (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4465866
- Molecule type: Unknown
- Molecular weight: 901.82
- Heavy atoms: 66
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.18
- LogP: 6.39
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 452; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4576489
- Molecule type: Unknown
- Molecular weight: 915.85
- Heavy atoms: 67
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.39
- LogP: 6.73
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human 5HT6 receptor expressed in COS7 cells assessed as stimulation of cAMP accumulation by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cccc3[nH]c(Cc4cccc5ccccc45)nc23)CC1
- Properties:
- ChEMBL ID: CHEMBL566218
- Molecule type: Small molecule
- Molecular weight: 356.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.16
- LogP: 4.06
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.6

## 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: CN1CCN(c2cccc3[nH]c(Cc4ccccc4)nc23)CC1
- Properties:
- ChEMBL ID: CHEMBL566410
- Molecule type: Small molecule
- Molecular weight: 306.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.16
- LogP: 2.91
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H441 cells expressing EGFR mutant assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H441
- Target name: NCI-H441
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1ccc(OC(C)C)c(-c2cc(CC=C)cc(CN3CCC(N)CC3)c2O)c1
- Properties:
- ChEMBL ID: CHEMBL4761839
- Molecule type: Unknown
- Molecular weight: 420.6
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.72
- LogP: 5.23
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 940; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC(N)CC3)c2O)c1
- Properties:
- ChEMBL ID: CHEMBL4172122
- Molecule type: Small molecule
- Molecular weight: 378.52
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.72
- LogP: 4.14
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Assay description: M3 (h) Eurofins-Cerep binding assay
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL3920271
- Molecule type: Small molecule
- Molecular weight: 512.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.74
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.62

## 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 % Ctrl; relation =; value 95; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)N[C@H]2CC[C@@H](N3CCC4CN(C)CC4C3)CC2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL5315526
- Molecular weight: 520.74
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.19
- LogP: 2.63
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of collagen type 1 deposition in human LX2 cells
- Assay organism: Homo sapiens
- Assay cell type: LX-2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](OC(=O)/C=C/c4c(F)c(F)c(F)c(F)c4F)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4863143
- Molecule type: Unknown
- Molecular weight: 468.42
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 5.17
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](OC(=O)/C=C/c4cccc(C(F)(F)F)c4)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4869168
- Molecule type: Unknown
- Molecular weight: 446.47
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 5.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of browning in human SGBS cells assessed as increase in UCP1 mRNA expression at 0.01 to 1 uM by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: SGBS
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5077503
- Molecule type: Unknown
- Molecular weight: 409.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 4.3
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

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

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

## Query Molecule B
- Canonical SMILES: CC[C@@H](Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5075221
- Molecule type: Unknown
- Molecular weight: 409.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 4.3
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Target name: General stress protein
- Target type: SINGLE PROTEIN
- Target organism: Bacteroides thetaiotaomicron

## Reference Molecule A
- Canonical SMILES: Nc1ccc(/N=N/c2ccccc2)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL1242
- Preferred name: PHENAZOPYRIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 213.24
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.65
- LogP: 2.66
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

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

## Reference Molecule A Other ChEMBL Evidence
- type Bacterial Biotransformation; text Compound metabolized; comment The Oberved Biotransformation Of Drug Phenazopyridine Was Proven To Be Mediated By Bt_1429.
- type Bacterial Biotransformation; text Compound metabolized; comment Putative Metabolite Identification: The Observed Biotransformation Of Drug Phenazopyridine Into Metabolite With M/Z 160.08 Was Proven To Be Mediated By Bt_1429.
- type Bacterial Biotransformation; text Compound metabolized; comment Putative Metabolite Identification: The Observed Biotransformation Of Drug Phenazopyridine Into Metabolite With M/Z 174.09 Was Proven To Be Mediated By Bt_1429.

## Query Molecule B
- Canonical SMILES: C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
- Properties:
- ChEMBL ID: CHEMBL5306865
- Molecular weight: 340.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.06
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Target name: Salmonella typhi
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhi

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1nnn(Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccccc2)c1C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL4215128
- Molecule type: Small molecule
- Molecular weight: 479.92
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 101.13
- LogP: 4.19
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.35

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1cc([N+](=O)[O-])ccc1OCc1cn(-c2cccc([N+](=O)[O-])c2)nn1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL4764344
- Molecule type: Unknown
- Molecular weight: 488.42
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 180.57
- LogP: 2.82
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells preincubated for 30 mins followed by incubation under dark condition for 15 mins by Fluo-8-AM dye based calcium flux assay
- Assay organism: Homo sapiens
- Assay cell type: Chem-1
- Target name: Alpha-2A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OC[C@H]1CCN1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5512567
- Molecular weight: 409.53
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 77.59
- LogP: 2.38
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.68

## 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=C(N[C@H]1CCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5537032
- Molecular weight: 408.55
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.39
- LogP: 1.95
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.61

## 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 amyloid beta (1 to 40) aggregation assessed as emission of thioflavin T fluorescence in presence of 1,1,1,3,3,3-hexaflouro-2-propanol
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CNC(=O)c1cc(O)c(O)c(O)c1)NCC(=O)Nc1ccc(Oc2cccc(NC(=O)CNC(=O)CNC(=O)c3cc(O)c(O)c(O)c3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL448202
- Molecule type: Small molecule
- Molecular weight: 732.66
- Heavy atoms: 53
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 305.21
- LogP: 0.68
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(Oc2cccc(NC(=O)c3cc(O)c(O)c(O)c3)c2)cc1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL477689
- Molecule type: Small molecule
- Molecular weight: 504.45
- Heavy atoms: 37
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 188.81
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as superoxide radical scavenging activity at 200 uM by spectrophotometry
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2oc2cc(-c3ccc(O)cc3)c(-c3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL1254339
- Molecule type: Small molecule
- Molecular weight: 364.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 5.99
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- 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: O=c1c2ccccc2oc2cc(-c3ccccc3)c(-c3ccc(O)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL1254259
- Molecule type: Small molecule
- Molecular weight: 364.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 5.99
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bacillus subtilis cytoplasmic Walk autophosphorylation preincubated for 5 mins followed by [gamma-32P] ATP addition measured after 8 to 60 mins by SDS-PAGE based phosphor imaging method
- Assay organism: Bacillus subtilis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc(-c2cccc(O)c2)s1
- Properties:
- ChEMBL ID: CHEMBL3907603
- Molecule type: Small molecule
- Molecular weight: 218.28
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 3.32
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78370; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(-c2cccc(O)c2)s1
- Properties:
- ChEMBL ID: CHEMBL3986341
- Molecule type: Small molecule
- Molecular weight: 221.24
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.37
- LogP: 3.03
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DU145 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nnc(-c3c[nH]c4ccccc34)s2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1253967
- Molecule type: Small molecule
- Molecular weight: 337.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.03
- LogP: 4.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10700; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nnc(-c3c[nH]c4ccccc34)s2)ccc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1254151
- Molecule type: Small molecule
- Molecular weight: 413.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.03
- LogP: 5.94
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2[nH]ccc2c1
- Properties:
- ChEMBL ID: CHEMBL209808
- Molecule type: Small molecule
- Molecular weight: 412.53
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 57.28
- LogP: 4.61
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1OC(c1ccccc1)C1CNCCO1
- Properties:
- ChEMBL ID: CHEMBL14370
- Preferred name: REBOXETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 313.4
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.72
- LogP: 3.19
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of fructose-1,6-bisphosphatase in mouse liver homogenates by colorimetric phosphate assay
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Fructose-1,6-bisphosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CC(O)(c1cccn1C)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL505221
- Molecule type: Small molecule
- Molecular weight: 265.23
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.46
- LogP: 1.73
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41790; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: CCOC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL505293
- Molecule type: Small molecule
- Molecular weight: 301.26
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.46
- LogP: 2.49
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.93