jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat histamine H4 receptor by luciferase reporter gene assay
- Assay organism: Rattus norvegicus
- Target name: Histamine H4 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCC(/C(=N/O)c2nc3cc(Cl)ccc3[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL1632414
- Molecule type: Small molecule
- Molecular weight: 292.77
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.51
- LogP: 2.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 199.53; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: NCCc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL90
- Preferred name: HISTAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 111.15
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.7
- LogP: -0.09
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration required to displace dansyl-PMBN (0.55 uM) from maximal specific binding to Escherichia coli LPS
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CN)NC(=O)[C@H](NC(=O)[C@H](CN)NC(=O)[C@@H](N)[C@@H](C)O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CN)NC(=O)[C@H](CN)NC1=O
- Properties:
- ChEMBL ID: CHEMBL103051
- Molecule type: Protein
- Molecular weight: 893.02
- Heavy atoms: 63
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 16
- TPSA: 432.46
- LogP: -8.79
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@@H](N)[C@@H](C)O)CCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCCN)NC(=O)[C@H](CCCN)NC1=O
- Properties:
- ChEMBL ID: CHEMBL436786
- Molecule type: Protein
- Molecular weight: 1033.29
- Heavy atoms: 73
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 16
- TPSA: 432.46
- LogP: -4.89
- Rotatable bonds: 22
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GOX/LDHA in Ag xt knockdown PH1 mouse primary hepatocyte assessed as reduction of oxalate production in the presence of glycolate measured after 2 hrs by ICMS analysis
- Assay organism: Mus musculus
- Assay cell type: Primary hepatocyte
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Sc4[nH]nnc4C(=O)O)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4864519
- Molecule type: Unknown
- Molecular weight: 655.72
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 207.04
- LogP: 3.99
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: O=C(O)c1[nH]nnc1Sc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4857427
- Molecule type: Unknown
- Molecular weight: 255.69
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.87
- LogP: 2.31
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis PptT expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL1208858
- Preferred name: CALMIDAZOLIUM CHLORIDE
- Molecule type: Small molecule
- Molecular weight: 687.71
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 18.04
- LogP: 7.3
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4900; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL490129
- Preferred name: SANGUINARIUM CHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 367.79
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 0.43
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)N1CCN(CCN2CCN(C3CC(c4ccc(F)cc4)c4cc(Br)ccc43)CC2)C1=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1744122
- Molecule type: Small molecule
- Molecular weight: 761.64
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 179.23
- LogP: 4.35
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: Cl.Cl.O=C1CCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL2447982
- Molecule type: Small molecule
- Molecular weight: 514.9
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 5.14
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa ATCC 25668 at 50 ug/ml
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(=O)[C@]2(C)OO[C@H]3C[C@]12CCC3=O
- Properties:
- ChEMBL ID: CHEMBL1784536
- Preferred name: TALAPEROXIDE D
- Molecule type: Small molecule
- Molecular weight: 252.31
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 2.2
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(=O)[C@@]2(C)OO[C@@H]3C[C@@]12CC[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL1784537
- Preferred name: MERULIN A
- Molecule type: Small molecule
- Molecular weight: 254.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 2
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
- Assay organism: Homo sapiens
- Target name: Hexokinase-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ncc(-c2cn(CCO)nn2)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3218732
- Molecule type: Small molecule
- Molecular weight: 531.66
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 136.3
- LogP: 2.87
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: CNC(=O)Cn1cc(-c2cnc(NC(=O)C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1
- Properties:
- ChEMBL ID: CHEMBL3218723
- Molecule type: Small molecule
- Molecular weight: 558.69
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 145.17
- LogP: 2.62
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorimetry analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(C(=O)N(C)c2ccc(NC(=O)CCCCCCCC(=O)NO)cc2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4448385
- Molecule type: Unknown
- Molecular weight: 485.58
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 139.2
- LogP: 4.67
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 316; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: CC(C)c1cc(C(=O)N(C)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4514330
- Molecule type: Unknown
- Molecular weight: 471.55
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 139.2
- LogP: 4.28
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidepressant activity in mouse assessed as reduction in immobility time at 50 mg/kg, ip administered 30 mins prior to testing and measured for last 5 mins of 6 mins test period by forced swim test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL41
- Preferred name: FLUOXETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 309.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 4.44
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## 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: CCOC(=O)Cc1nn(CNC(=O)CCCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2c(F)cccc12
- Properties:
- ChEMBL ID: CHEMBL4635232
- Molecule type: Unknown
- Molecular weight: 537.64
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 96.77
- LogP: 2.93
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of seaR gene expression in Staphylococcus aureus ATCC 25923 at 0.5 x MIC by Q-RT-PCR analysis relative to control
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL3417139
- Molecule type: Small molecule
- Molecular weight: 530.79
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 5.9
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- 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: CCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL3417137
- Molecule type: Small molecule
- Molecular weight: 516.76
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 5.51
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RKOp21 cells after 72 hrs by alamar-blue cell viability assay
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL475796
- Molecule type: Small molecule
- Molecular weight: 501.59
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 117.85
- LogP: 6.04
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7940; units nM; pChEMBL 5.1
- type IC50; relation =; value 7943.28; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: Cc1ccc(NCc2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL514351
- Molecule type: Small molecule
- Molecular weight: 452.52
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 112.06
- LogP: 4.72
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Mechanism based inhibition of rat cytochrome P450 CYP2B1 measured by 7-EFC O-deethylation activity
- Assay organism: Rattus norvegicus
- Target name: Cytochrome P450 2B1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C#CCN(C)[C@H](C)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL972
- Preferred name: SELEGILINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 187.29
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1050; units nM; pChEMBL 5.98; comment Cytochrome P450 mechanistic inhibitor: PMID 8781784

## Query Molecule B
- Canonical SMILES: C#CCN(C)CCCOc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL8706
- Preferred name: CLORGILINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 272.18
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 3.33
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in triglyceride level in golden Syrian hamster liver at 3 mg/kg administered with chow diet for 7 days measured after 2 hrs of final dose
- Assay organism: Mesocricetus auratus
- Assay tissue: Liver
- Target name: Syrian golden hamster
- Target type: ORGANISM
- Target organism: Mesocricetus auratus

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL214719
- Molecule type: Small molecule
- Molecular weight: 527.54
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.42
- LogP: 7.72
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.22

## 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: Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL457977
- Molecule type: Small molecule
- Molecular weight: 388.34
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 6.05
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SMMC-7721 cells assessed as inhibition of cell proliferation incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SMMC-7721
- Target name: SMMC-7721
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2oc(-c3c[nH]c4ccccc34)cc(=O)c2c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5438404
- Molecular weight: 351.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.69
- LogP: 3.97
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1220; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: COc1ccc(Cl)cc1C(=O)n1ccc2cc(-c3cc(=O)c4c(OC)c(OC)c(OC)cc4o3)ccc21
- Properties:
- ChEMBL ID: CHEMBL5404089
- Molecular weight: 519.94
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 89.13
- LogP: 5.79
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human 293T cells incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL118
- Preferred name: CELECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 381.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.98
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97870; units nM; pChEMBL 4.01

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4473603
- Molecule type: Unknown
- Molecular weight: 470.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 116.75
- LogP: 2.07
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.02