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: Induction of necrosis in gemicitabone-resistant human Panc-1 cells at 4XIC50 incubated for 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Br.c1ccc2c(-c3nn4cc(-c5ccsc5)nc4s3)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4759358
- Molecule type: Unknown
- Molecular weight: 403.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.98
- LogP: 5.25
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## 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: Br.Cn1cc(-c2nn3cc(-c4ccsc4)nc3s2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4764270
- Molecule type: Unknown
- Molecular weight: 417.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 35.12
- LogP: 5.26
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Aspergillus fumigatus assessed as fungal growth inhibition
- Assay organism: Aspergillus fumigatus
- Target name: Aspergillus fumigatus
- Target type: ORGANISM
- Target organism: Aspergillus fumigatus

## Reference Molecule A
- Canonical SMILES: CO[C@H]1C[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]2(C)CC[C@@]3(O)C(=C12)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)CC[C@@]13C
- Properties:
- ChEMBL ID: CHEMBL5438632
- Molecular weight: 1143.33
- Heavy atoms: 80
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 22
- TPSA: 360.64
- LogP: -1.13
- Rotatable bonds: 17
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.05

## 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: CO[C@@H]1C[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]2(C)CC[C@@]3(O)C(=C12)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)CC[C@@]13C
- Properties:
- ChEMBL ID: CHEMBL5405824
- Molecular weight: 1143.33
- Heavy atoms: 80
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 22
- TPSA: 360.64
- LogP: -1.13
- Rotatable bonds: 17
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-competitive inhibition of Bacillus anthracis lethal factor using 25 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plot analysis
- Assay organism: Bacillus anthracis
- Target name: Lethal factor
- Target type: SINGLE PROTEIN
- Target organism: Bacillus anthracis

## Reference Molecule A
- Canonical SMILES: Cc1cc(N)c2cc(NC(=O)c3ccc(-c4ccc5ncccc5c4)cc3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL3099031
- Molecule type: Small molecule
- Molecular weight: 404.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.9
- LogP: 5.59
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1217; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
- Properties:
- ChEMBL ID: CHEMBL3098990
- Molecule type: Small molecule
- Molecular weight: 335.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.24
- LogP: 3.71
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Peripherin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 399.64; units nM; pChEMBL 6.4

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H1299 cells after 72 hrs by Alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: NCI-H1299
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C(=O)c2cccc(F)c2)C(c2cccc(O)c2)NC(=S)N1C
- Properties:
- ChEMBL ID: CHEMBL1213889
- Molecule type: Small molecule
- Molecular weight: 356.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 3.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2773; units nM; pChEMBL 5.56

## Query Molecule B
- Canonical SMILES: O=C1CCCC2=C1C(c1cccc(O)c1)NC(=S)N2
- Properties:
- ChEMBL ID: CHEMBL240690
- Molecule type: Small molecule
- Molecular weight: 274.35
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 1.92
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity was determined after 48 hr exposure to human melanoma Fem-X cell
- Assay organism: Homo sapiens
- Assay cell type: Fem-X
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)[C@H]4O[C@H]4[C@]35O)[C@@H]1CCC2=O
- Properties:
- ChEMBL ID: CHEMBL3137836
- Molecule type: Small molecule
- Molecular weight: 318.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.43
- LogP: 1.01
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1550; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: C[C@]12CCC3[C@@H](CCC4=C(Br)C(=O)C=C[C@@]43O)[C@@H]1CCC2=O
- Properties:
- ChEMBL ID: CHEMBL67594
- Molecule type: Small molecule
- Molecular weight: 365.27
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 3.31
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human endothelial Nitric Oxide Synthase expressed in Sf-21 cells
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Nitric oxide synthase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(N)=NCC1C
- Properties:
- ChEMBL ID: CHEMBL75905
- Molecule type: Small molecule
- Molecular weight: 124.19
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.38
- LogP: 0.94
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: CCCC1CC(C)=CC(N)=N1
- Properties:
- ChEMBL ID: CHEMBL75496
- Molecule type: Small molecule
- Molecular weight: 152.24
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.38
- LogP: 1.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in MES Sprague-Dawley rat model at 30 mg/kg, po measured after 4 hrs
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)[C@@H](c2cccc(C(F)(F)F)c2)N2CCCC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3353385
- Molecule type: Small molecule
- Molecular weight: 312.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 2.26
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)[C@@H]2CCCN2[C@H]1c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL3353371
- Molecule type: Small molecule
- Molecular weight: 248.26
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 0.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in human liver microsomes assessed as DPH-123554 metabolite level at 100 uM after 1 hr in presence of NADPH
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
- Properties:
- ChEMBL ID: CHEMBL482950
- Preferred name: PEXACERFONT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 340.43
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.77

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2c(C)nn3c(O)nc(C)nc23)c(C)n1
- Properties:
- ChEMBL ID: CHEMBL3542242
- Molecule type: Small molecule
- Molecular weight: 285.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.43
- LogP: 1.83
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse implanted with mouse A20 cells assessed as emaciation at 1 mg IM on day 1, 3, 5, 7
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4297628
- Preferred name: RUXOTEMITIDE
- Molecule type: Protein
- Max clinical phase: 2
- Molecular weight: 1439.82
- Heavy atoms: 105
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 15
- TPSA: 479.38
- LogP: 3.33
- Rotatable bonds: 46
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: NCCCC[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(N)=O)C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5555708
- Molecular weight: 1439.82
- Heavy atoms: 105
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 15
- TPSA: 479.38
- LogP: 3.33
- Rotatable bonds: 46
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of caspase-1 in human THP1 cells after 24 hrs by fluorometric assay
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Caspase-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/c1cc(=O)c([C@@H]2OC(=O)c3cc(OC)cc(OC)c32)co1
- Properties:
- ChEMBL ID: CHEMBL1997854
- Preferred name: VERMISTATIN
- Molecule type: Small molecule
- Molecular weight: 328.32
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.97
- LogP: 2.95
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.8

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCCc1cc(=O)c([C@@H]2OC(=O)c3cc(OC)cc(OC)c32)co1
- Properties:
- ChEMBL ID: CHEMBL2024576
- Preferred name: DIHYDROVERMISTATIN
- Molecule type: Small molecule
- Molecular weight: 330.34
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.97
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of PKC in human J-Lat 6.3 cells infected with latent HIV-1 assessed as reversal of HIV-1 latency by measuring increase of GFP-positive cells at 10 uM in presence of PKC delta inhibitor Rottlerin incubated for 24 hrs by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: J-Lat 6.3
- Target name: Protein kinase C (PKC)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCc1ccc2c(c1)N(C)[C@H](C(C)C)C(=O)N[C@H](CO)C2
- Properties:
- ChEMBL ID: CHEMBL5678793
- Molecular weight: 402.62
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 4.86
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.52

## 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: CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C2
- Properties:
- ChEMBL ID: CHEMBL34971
- Molecule type: Small molecule
- Molecular weight: 402.62
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 4.86
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Lvec
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(O[PH](O)(O)O)C(O)C1OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1160286
- Molecule type: Small molecule
- Molecular weight: 502.09
- Heavy atoms: 28
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 12
- TPSA: 310.66
- LogP: -4.07
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 906; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL279107
- Preferred name: INS(1,4,5)P3
- Molecule type: Small molecule
- Molecular weight: 420.09
- Heavy atoms: 24
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 260.97
- LogP: -3.48
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.61
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Polymerase acidic protein /RNA-directed RNA polymerase catalytic subunit
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Influenza A virus (strain A/Wilson-Smith/1933 H1N1)

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL3915821
- Molecule type: Protein
- Molecular weight: 2722.14
- Heavy atoms: 193
- Hydrogen bond donors: 34
- Hydrogen bond acceptors: 37
- TPSA: 1049.32
- LogP: -9.32
- Rotatable bonds: 80
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3954115
- Molecule type: Protein
- Molecular weight: 1748.13
- Heavy atoms: 123
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 22
- TPSA: 622.87
- LogP: -1.64
- Rotatable bonds: 53
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.67
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Ribosyldihydronicotinamide dehydrogenase [quinone]
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 4120.66; units nM; pChEMBL 5.38

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.44