jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase of caspase 3 cleavage in albino Wistar rat primary astroglial cells at 25 uM after 24 hrs relative to control
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)C1(c2ccc(C)cc2)CC1CN1CCC(O)(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL222301
- Molecule type: Small molecule
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 3.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.81

## 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]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL222287
- Preferred name: IBOGAINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 310.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.26
- LogP: 3.94
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 29213 infected in C57BL6 mouse cornea assessed as decrease in corneal infiltrates at 0.3% administered tropically 2 times on day 1, 4 times on day 2 and 2 times on day 3 starting from 6 hrs post infection measured 48 hrs post last dose by slit-lamp photography
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL32
- Preferred name: MOXIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 401.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.8
- LogP: 2.37
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.82

## 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](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4078139
- Molecule type: Small molecule
- Molecular weight: 1229.53
- Heavy atoms: 87
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 16
- TPSA: 431.69
- LogP: -1.89
- Rotatable bonds: 33
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human FANCD2 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Fanconi anemia group D2 protein
- 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 = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1961.86; units nM; pChEMBL 5.71

## 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: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human RL95-2 habouring PTEN deletion mutant assessed as reduction in cell viability incubated for 72 hrs by Cell Titer Glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: RL95-2
- Target name: RL95-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2177390
- Preferred name: IPATASERTIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 458.01
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 81.59
- LogP: 3.1
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 331.07; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)[C@H]2C[C@H]21)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5169427
- Molecular weight: 483.02
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.46
- LogP: 3.15
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ERalpha degradation in human MCF7 cells at 5 uM incubated for 24 hrs by Western blot analysis relative to SeCN-OBHSA derivatives
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(c1ccccc1OC)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCC[Se]C#N)cc1)=C2c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5425620
- Molecular weight: 694.71
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.96
- LogP: 5.81
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.16

## 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: CCN(c1ccc(OC)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCC[Se]C#N)cc1)=C2c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5438152
- Molecular weight: 694.71
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.96
- LogP: 5.81
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Interleukin-17A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N[C@H](Cc2ccc(NC(=O)[C@H](Cc3ccccc3Cl)NC(=O)Cc3cccc(O)c3)cc2)C(=O)NCCOCCOCCN1
- Properties:
- ChEMBL ID: CHEMBL3786227
- Molecule type: Small molecule
- Molecular weight: 776.33
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 184.19
- LogP: 3.6
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.19

## 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
- type Activity; comment Active
- type Activity; comment Active
- 8 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: O=C1CNC(=O)[C@@H](Cc2ccc(NC(=O)[C@H](Cc3ccccc3Cl)NC(=O)Cc3ccccc3)cc2)NC(=O)CC2(CCCC2)CC(=O)N[C@H](C(=O)O)CCCCN1
- Properties:
- ChEMBL ID: CHEMBL3786525
- Molecule type: Small molecule
- Molecular weight: 815.37
- Heavy atoms: 58
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 211.9
- LogP: 3.6
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR2
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCCCNc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1
- Properties:
- ChEMBL ID: CHEMBL271512
- Molecule type: Small molecule
- Molecular weight: 525.56
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 134.3
- LogP: 3.84
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: CC(C)c1c(-c2nnc(NCCO)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
- Properties:
- ChEMBL ID: CHEMBL271941
- Molecule type: Small molecule
- Molecular weight: 498.49
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 142.5
- LogP: 3.22
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by CellTiter-Glo 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: O=C(NC(c1ccc(NC(=O)C(F)(F)F)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL4575669
- Molecule type: Unknown
- Molecular weight: 628.5
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 121.42
- LogP: 7.19
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.18

## 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 EC50; relation =; value 41500; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3770879
- Molecule type: Small molecule
- Molecular weight: 488.48
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.88
- LogP: 6.54
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against A2780 cells
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNC(=O)N1Cc2n[nH]c(NC(=O)[C@@H](C)c3ccc4ccccc4c3)c2C1
- Properties:
- ChEMBL ID: CHEMBL380946
- Molecule type: Small molecule
- Molecular weight: 405.5
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 90.12
- LogP: 4.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccc(N4CCCC4)cc3)c2C1
- Properties:
- ChEMBL ID: CHEMBL383104
- Molecule type: Small molecule
- Molecular weight: 410.52
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 93.36
- LogP: 3.02
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse B16/F10 cells incubated for 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2coc3cc(OCCCC(=O)O[C@@H]4c5cc6c(cc5[C@@H](c5cc(OC)c(OC)c(OC)c5)[C@H]5C(=O)OC[C@@H]54)OCO6)ccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4856132
- Molecule type: Unknown
- Molecular weight: 750.75
- Heavy atoms: 55
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 147.42
- LogP: 6.6
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 213; units nM; pChEMBL 6.67

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2coc3cc(OCC(=O)O[C@@H]4c5cc6c(cc5[C@@H](c5cc(OC)c(OC)c(OC)c5)[C@H]5C(=O)OC[C@@H]54)OCO6)ccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4874133
- Molecule type: Unknown
- Molecular weight: 722.7
- Heavy atoms: 53
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 147.42
- LogP: 5.82
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for K-ATP activity in terms of change in membrane potential through guinea pig bladder assay
- Assay organism: Cavia porcellus
- Target name: Sulfonylurea receptors; K-ATP channels
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CC1
- Properties:
- ChEMBL ID: CHEMBL2112479
- Molecule type: Small molecule
- Molecular weight: 440.33
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.24
- LogP: 3.95
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 630.96; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: O=C1CCCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2
- Properties:
- ChEMBL ID: CHEMBL3138561
- Molecule type: Small molecule
- Molecular weight: 426.31
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.24
- LogP: 3.7
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Partial antagonist activity at human GCGR expressed in HEK293 cells assessed as inhibition of glucogon-induced cAMP production
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Glucagon receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(CCCC(=O)O)C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4848485
- Molecule type: Unknown
- Molecular weight: 3372.73
- Heavy atoms: 238
- Hydrogen bond donors: 52
- Hydrogen bond acceptors: 49
- TPSA: 1477.96
- LogP: -17.26
- Rotatable bonds: 111
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.01

## 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: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4852725
- Molecule type: Unknown
- Molecular weight: 3372.73
- Heavy atoms: 238
- Hydrogen bond donors: 53
- Hydrogen bond acceptors: 49
- TPSA: 1486.75
- LogP: -17.21
- Rotatable bonds: 111
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNF-alpha-induced NF-kappaB activation in human HCT116 cells after 6 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NCCCc1ccccc1)c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1940488
- Molecule type: Small molecule
- Molecular weight: 289.76
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 3.41
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: O=C(NCCc1ccccc1)c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1940487
- Molecule type: Small molecule
- Molecular weight: 275.74
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 3.02
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifibrotic activity against human LX-2 cells overexpressing human Adenosine receptor A2a assessed as downregulation of alpha-SMA expression at 10 uM incubated for 18 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: LX-2
- Target name: LX-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1nc(C#Cc2ccccc2)nc2c1ncn2Cc1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5619149
- Molecular weight: 429.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.32
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.47

## 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(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL113142
- Preferred name: ZM-241385
- Molecule type: Small molecule
- Molecular weight: 337.34
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 127.39
- LogP: 1.72
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1