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 A549 cells after 24 hrs 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=C1C(=O)OC[C@H]1C(c1cc(OC)c(O)c(OC)c1)c1cc(OC)c2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL496642
- Molecule type: Small molecule
- Molecular weight: 414.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.68
- LogP: 3.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 84700; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: C=C1C(=O)OC[C@H]1C(c1cc(OC)c2c(c1)OCO2)c1cc(OC)c2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL521941
- Preferred name: PEPEROMIN E
- Molecule type: Small molecule
- Molecular weight: 412.39
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 81.68
- LogP: 3.02
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]2-BFI from Sprague-Dawley rat I2 imidazoline binding site by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: c1ccc([C@@H]2CO[C@@H](C3=NCCN3)CO2)cc1
- Properties:
- ChEMBL ID: CHEMBL1956902
- Molecule type: Small molecule
- Molecular weight: 232.28
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.85
- LogP: 1.14
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 302; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: c1ccc(C2COC(C3=NCCN3)CO2)cc1
- Properties:
- ChEMBL ID: CHEMBL1956900
- Molecule type: Small molecule
- Molecular weight: 232.28
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.85
- LogP: 1.14
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ABCB1 in human A2780/ADR cells at 5 to 10 uM preincubated for 30 mins followed by calcein AM addition and measured every 60 secs for 1 hr by fluorescence assay
- Assay organism: Homo sapiens
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL194094
- Molecule type: Small molecule
- Molecular weight: 344.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 3.32
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.61

## 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: CCCOc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4589531
- Molecule type: Unknown
- Molecular weight: 282.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2nc3c(Nc4ccc(-n5cnc(C)c5)c(OC)c4)cccc3n2C)c1
- Properties:
- ChEMBL ID: CHEMBL2178533
- Molecule type: Small molecule
- Molecular weight: 439.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.13
- LogP: 5.5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## 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: CCCCn1cc2cccc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)c2n1
- Properties:
- ChEMBL ID: CHEMBL2178515
- Molecule type: Small molecule
- Molecular weight: 375.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.9
- LogP: 5.08
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against avian influenza virus H5N1 in MDCK cells measured as reduction in infected cells relative to control
- Assay cell type: MDCK
- Target name: MDCK
- Target type: CELL-LINE
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL222813
- Preferred name: ZANAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 332.31
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 198.22
- LogP: -3.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: CCC(O)c1cn([C@H]2C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(C)=O)nn1
- Properties:
- ChEMBL ID: CHEMBL214997
- Molecule type: Small molecule
- Molecular weight: 400.39
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 187.26
- LogP: -2.15
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK-MEL-1 cells after 94 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-1
- Target name: SK-MEL-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1c(C(C)C)cccc1C(C)C
- Properties:
- ChEMBL ID: CHEMBL1830482
- Molecule type: Small molecule
- Molecular weight: 440.71
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 9.65
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Transactivation of RXRgamma in CV1 cells by cotransfection assay
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Retinoic acid receptor RXR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(/C=C/C(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL425600
- Molecule type: Small molecule
- Molecular weight: 343.47
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 4.81
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.61

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=CCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL204789
- Molecule type: Small molecule
- Molecular weight: 409.61
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 6.57
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing Opioid receptor mu 1
- Assay cell type: HEK293
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCc3ccccc31)CC2
- Properties:
- ChEMBL ID: CHEMBL27716
- Molecule type: Small molecule
- Molecular weight: 361.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12.3; units nM; pChEMBL 7.91

## Query Molecule B
- Canonical SMILES: O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCc3ccccc31)CC2
- Properties:
- ChEMBL ID: CHEMBL26638
- Molecule type: Small molecule
- Molecular weight: 361.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human U937 cells after 3 days by trypan blue exclusion assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL566194
- Molecule type: Small molecule
- Molecular weight: 306.45
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.99
- LogP: 2.88
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: NCCCCN
- Properties:
- ChEMBL ID: CHEMBL46257
- Preferred name: PUTRESCINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 88.15
- Heavy atoms: 6
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 52.04
- LogP: -0.32
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at PPARgamma LBD (unknown origin) assessed as increase in recruitment of coactivator RIP140 to PPARgamma LBD at 10 uM by TR-FRET-based nuclear receptor coactivator assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL595
- Preferred name: PIOGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 356.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.29
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.83

## 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: CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL434063
- Molecule type: Small molecule
- Molecular weight: 495.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.76
- LogP: 4.94
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL1808610
- Molecule type: Small molecule
- Molecular weight: 416.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.97
- LogP: 5.95
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 501.19; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1ccnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL1808615
- Molecule type: Small molecule
- Molecular weight: 413.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.04
- LogP: 6.44
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells assessed as reduction in cell viability incubated for 72 hrs by Alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3
- Properties:
- ChEMBL ID: CHEMBL37736
- Preferred name: LIRIODENINE
- Molecule type: Small molecule
- Molecular weight: 275.26
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 3.17
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL1515648
- Molecule type: Small molecule
- Molecular weight: 316.38
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.05
- LogP: 2.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.53

## 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 Ki; relation =; value 1.5; comment Active

## Query Molecule B
- Canonical SMILES: Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2
- Properties:
- ChEMBL ID: CHEMBL473326
- Molecule type: Small molecule
- Molecular weight: 292.79
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.01
- LogP: 3.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL1097700
- Molecule type: Small molecule
- Molecular weight: 375.42
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.09
- LogP: 1.88
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1430; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL1097999
- Preferred name: E-6201
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 389.45
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.09
- LogP: 2.27
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Alternative oxidase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/Cc1cc(Cl)cc(C=O)c1O
- Properties:
- ChEMBL ID: CHEMBL4289387
- Molecule type: Small molecule
- Molecular weight: 292.81
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 5.09
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3981.07; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(O)c1C(=O)OCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2cc3c4c(c2O)CCCN4CCC3)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4846979
- Molecule type: Unknown
- Molecular weight: 735.8
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.11
- LogP: 5.81
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.44