jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4161307
- Molecule type: Small molecule
- Molecular weight: 413.86
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.3
- LogP: 5.58
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8660; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2C(=O)c2c(-c3ccccc3[N+](=O)[O-])coc21
- Properties:
- ChEMBL ID: CHEMBL4163035
- Molecule type: Small molecule
- Molecular weight: 319.27
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 90.42
- LogP: 3.63
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human GANAB incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Neutral alpha-glucosidase AB
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## 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 ED50; relation =; value 4093.69; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](n1ncc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL5573072
- Molecular weight: 431.83
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.83
- LogP: 3.07
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.52

## 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 499; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: C[C@@H](n1ccc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL5572104
- Molecular weight: 430.84
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.94
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR Green-based parasite proliferation assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC1(C)CCc2cc(CCC(=O)c3c(O)cc4c(c3O)CCC(C)(C)O4)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL3352910
- Molecule type: Small molecule
- Molecular weight: 410.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 5.12
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11700; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: CC1(C)CCc2c(cc(O)c(C(=O)CCc3ccc4c(c3)CC3C(C)(C)CCCC3(C)O4)c2O)O1
- Properties:
- ChEMBL ID: CHEMBL3352912
- Molecule type: Small molecule
- Molecular weight: 478.63
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 6.54
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against mouse MG87 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid assessed as cellular ATP content at 0.01 to 1 uM after 24 hrs by CellTiter-Glo luminescent analysis
- Assay organism: Mus musculus
- Assay cell type: MG87
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL104519
- Molecule type: Small molecule
- Molecular weight: 397.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.43
- LogP: 2.59
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.66

## 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: COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2C
- Properties:
- ChEMBL ID: CHEMBL104333
- Molecule type: Small molecule
- Molecular weight: 383.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 103.42
- LogP: 2.33
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells assessed as growth inhibition after 72 hrs by MTT 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: COc1cc(C(=O)c2sc(-c3ccccc3)nc2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2064727
- Molecule type: Small molecule
- Molecular weight: 370.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.67
- LogP: 3.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13.2; units nM; pChEMBL 7.88

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2sc(-c3ccc(F)cc3)nc2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2064728
- Molecule type: Small molecule
- Molecular weight: 388.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.67
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Bromodomain-containing protein 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(-c3ccco3)cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4648362
- Preferred name: GSK789
- Molecule type: Unknown
- Molecular weight: 463.58
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 103.26
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 31622.78; units nM; pChEMBL 4.5
- type Kd; relation =; value 31622.78; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4635134
- Preferred name: GSK620
- Molecule type: Unknown
- Molecular weight: 325.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.2
- LogP: 1.15
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability after 48 hrs by MTS 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: COc1cc(CCc2ccc(O)cc2)cc(O)c1-c1c(OC)cc([C@@H]2OO[C@H]2CO)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4171696
- Molecule type: Small molecule
- Molecular weight: 468.5
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 106.84
- LogP: 3.94
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20800; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: COc1ccc(CCc2cc(O)c(-c3c(OC)cc([C@@H]4OO[C@H]4CO)cc3OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4163820
- Molecule type: Small molecule
- Molecular weight: 482.53
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 95.84
- LogP: 4.24
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to norepinephrine (NE) transporter in rat forebrain tissue
- Assay tissue: Forebrain
- Target name: Norepinephrine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1C(c2cccc(-c3ccco3)c2)CC2CCC1N2C
- Properties:
- ChEMBL ID: CHEMBL303494
- Molecule type: Small molecule
- Molecular weight: 325.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2
- Properties:
- ChEMBL ID: CHEMBL14613
- Molecule type: Small molecule
- Molecular weight: 371.22
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 2.69
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human neutrophil elastase at 50 uM
- Assay organism: Homo sapiens
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)Cn2ncc3c2CCCC3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL5075742
- Molecule type: Unknown
- Molecular weight: 362.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 84.74
- LogP: 1.48
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.8

## 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=C1CCCc2nn(Cc3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL5089056
- Molecule type: Unknown
- Molecular weight: 226.28
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 2.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 15 to 30 mins by fluorescence spectrophotometric analysis
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Rhodesain
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: C/C(=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3902105
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.57
- LogP: 3.01
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 544; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: C[C@@H](/C=C/[N+](=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3907022
- Molecule type: Small molecule
- Molecular weight: 397.43
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.57
- LogP: 2.82
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 9.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in mouse microsomes assessed as compound remaining at 5 uM incubated for 30 mins by UPLC-MS/MS analysis
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Nc1nc(N2CCC(N3N=C(c4ccc(F)cc4)[C@H]4CC=CC[C@H]4C3=O)CC2)c2ccsc2n1
- Properties:
- ChEMBL ID: CHEMBL4462747
- Molecule type: Unknown
- Molecular weight: 476.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.71
- LogP: 4.21
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.57

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

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

## Query Molecule B
- Canonical SMILES: O=C(CN1C(=O)CC2(CCCCC2)CC1=O)N1CCC(N2N=C(c3ccc(F)c(F)c3)[C@H]3CCCC[C@H]3C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4454346
- Molecule type: Unknown
- Molecular weight: 568.67
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 90.36
- LogP: 4.41
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of beta-secretase (unknown origin) using rhodamine-EVNLDAEFK as substrate after 60 mins by fluorescence microplate reader analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## 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: COc1ccc(CC(=O)Nc2nc(-c3ccccc3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL3751854
- Molecule type: Small molecule
- Molecular weight: 324.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.22
- LogP: 4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity at <=320 uM determined in a culture of Adenovirus type 2; IA = inactive
- Assay organism: unidentified adenovirus
- Target name: unidentified adenovirus
- Target type: ORGANISM
- Target organism: unidentified adenovirus

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C[C@H]1OC(n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL604604
- Molecule type: Small molecule
- Molecular weight: 332.21
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 171.05
- LogP: -1.67
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.41

## 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: Nc1nc(O)c2ncn(C3O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL605039
- Molecule type: Small molecule
- Molecular weight: 347.22
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 197.07
- LogP: -2.09
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against respiratory syncytial virus in HEp-2 human lung carcinoma cell line; not active
- Assay organism: Respiratory syncytial virus
- Assay cell type: HEp-2
- Target name: Respiratory syncytial virus
- Target type: ORGANISM
- Target organism: Respiratory syncytial virus

## Reference Molecule A
- Canonical SMILES: CCN(CC)OC(=O)Cn1c(Cn2nnc3ccccc32)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL69222
- Molecule type: Small molecule
- Molecular weight: 378.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.07
- LogP: 2.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- 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 EC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)Cn1c(Cn2nnc3ccccc32)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL307534
- Molecule type: Small molecule
- Molecular weight: 305.39
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.53
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0