jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Vibrio alginolyticus
- Target type: ORGANISM
- Target organism: Vibrio alginolyticus

## Reference Molecule A
- Canonical SMILES: C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(CCC(=O)OC5(C)C)C[C@@H](O)[C@]32C)[C@H](OC(C)=O)[C@@]1(C)OC4=O
- Properties:
- ChEMBL ID: CHEMBL4572805
- Molecule type: Unknown
- Molecular weight: 516.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 134.66
- LogP: 1.67
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.31

## 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: CC(=O)CCC[C@@H]1Cc2cccc(O)c2C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL2332662
- Preferred name: ASPERGILLUMARIN A
- Molecule type: Small molecule
- Molecular weight: 248.28
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 2.23
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Dose Response confirmation of compounds that inhibit HePTP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1661, AID2085]
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CCNC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12
- Properties:
- ChEMBL ID: CHEMBL1393788
- Molecule type: Small molecule
- Molecular weight: 462.35
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.11
- LogP: 5.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4450; units nM; pChEMBL 5.35; comment Active

## Query Molecule B
- Canonical SMILES: CCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1418840
- Molecule type: Small molecule
- Molecular weight: 495.61
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.04
- LogP: 5.5
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Shigella flexneri ATCC 120222 at 0.03 mg/mL after 18 hrs
- Assay organism: Shigella flexneri
- Target name: Shigella flexneri
- Target type: ORGANISM
- Target organism: Shigella flexneri

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL508860
- Molecule type: Small molecule
- Molecular weight: 528.64
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 122.66
- LogP: 3.04
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.42

## 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: CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4[C@@H](O)C=CC(=O)[C@@]43C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL504016
- Molecule type: Small molecule
- Molecular weight: 512.64
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.13
- LogP: 3.83
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human cloned carbonic anhydrase I
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL17
- Preferred name: DICHLORPHENAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.16
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 120.32
- LogP: 0.29
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.82

## 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 Ki; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N=C=S)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL187034
- Molecule type: Small molecule
- Molecular weight: 377.45
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 144.47
- LogP: 0.72
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Calcitonin gene-related peptide type 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2369463
- Molecule type: Protein
- Molecular weight: 3026.51
- Heavy atoms: 214
- Hydrogen bond donors: 44
- Hydrogen bond acceptors: 43
- TPSA: 1315.06
- LogP: -17.61
- Rotatable bonds: 99
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.9; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2369459
- Molecule type: Protein
- Molecular weight: 3789.37
- Heavy atoms: 265
- Hydrogen bond donors: 55
- Hydrogen bond acceptors: 56
- TPSA: 1625.62
- LogP: -22.41
- Rotatable bonds: 110
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-infective activity against Plasmodium falciparum D6 infected red blood cells up to 4.76 ug/mL
- Assay organism: Plasmodium falciparum
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[n+]1c2ccc(C(N)=O)cc2cc2sc3ccccc3c21.[I-]
- Properties:
- ChEMBL ID: CHEMBL374689
- Molecule type: Small molecule
- Molecular weight: 420.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.97
- LogP: 0.14
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.35

## 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: C[n+]1c2ccc(C#N)cc2cc2sc3ccccc3c21.[I-]
- Properties:
- ChEMBL ID: CHEMBL224475
- Molecule type: Small molecule
- Molecular weight: 402.26
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.67
- LogP: 0.91
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human BRD4 BD1 (N44 to E168 aa residues) by bromoKdELECT Discover assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2[nH]c(C)c3c2CCCCC3=O)c1
- Properties:
- ChEMBL ID: CHEMBL4780011
- Molecule type: Unknown
- Molecular weight: 447.56
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.57
- LogP: 3.52
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 85; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
- Properties:
- ChEMBL ID: CHEMBL4762202
- Molecule type: Unknown
- Molecular weight: 474.58
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.81
- LogP: 2.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.18/protocols.io.36wgqn273gk5/v1
- Assay organism: Zika virus
- Target name: Nonstructural protein 3
- Target type: SINGLE PROTEIN
- Target organism: Zika virus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)C[C@H]1NCc2cc(NC(=O)c3cc(Cl)cc4[nH]ncc34)ccc21
- Properties:
- ChEMBL ID: CHEMBL5605066
- Molecular weight: 425.92
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.91
- LogP: 3.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1066; units nM; pChEMBL 5.97
- type IC50; relation =; value 985; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: C[C@H]1NCc2ccc(NC(=O)c3cc(Cl)cc4[nH]ncc34)cc21
- Properties:
- ChEMBL ID: CHEMBL5605137
- Molecular weight: 326.79
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.81
- LogP: 3.63
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human GLP-1R expressed in CHO cells coexpressing GFP assessed as drug internalization at 100 nM incubated for 30 mins by inverted microscopic analysis
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=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(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL410972
- Molecule type: Protein
- Molecular weight: 3297.68
- Heavy atoms: 234
- Hydrogen bond donors: 49
- Hydrogen bond acceptors: 46
- TPSA: 1385.09
- LogP: -14
- Rotatable bonds: 108
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.56
- 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5193256
- Molecular weight: 3249.68
- Heavy atoms: 231
- Hydrogen bond donors: 46
- Hydrogen bond acceptors: 43
- TPSA: 1324.4
- LogP: -10.92
- Rotatable bonds: 105
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
- Target name: Period circadian protein homolog 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)(CN(C1(C)CC1)S(C)(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21
- Properties:
- ChEMBL ID: CHEMBL4280194
- Molecule type: Small molecule
- Molecular weight: 422.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.54
- LogP: 3.64
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1293; units nM; pChEMBL 5.89; comment 820067

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4279931
- Molecule type: Small molecule
- Molecular weight: 451.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.64
- LogP: 3.58
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL1789941
- Preferred name: RUXOLITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.18
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10.7; units nM; pChEMBL 7.97

## Query Molecule B
- Canonical SMILES: Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H](C(=O)N4CC(C#N)C4)C4CC4)c3n2)c2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL2376154
- Molecule type: Small molecule
- Molecular weight: 488.94
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 132.59
- LogP: 2.66
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 9.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Methionine aminopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: Cl.O=C(CCN1CCCCC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1301346
- Molecule type: Small molecule
- Molecular weight: 253.77
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 3.17
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.77

## 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: CN(C)CCC(=O)c1ccccc1.Cl
- Properties:
- ChEMBL ID: CHEMBL528663
- Molecule type: Small molecule
- Molecular weight: 213.71
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 2.24
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Leukotriene A-4 hydrolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4859847
- Molecule type: Unknown
- Molecular weight: 373.8
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 116.15
- LogP: 2.59
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 121; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: Cc1ccc(Oc2ccc(-c3nnn(CCN)n3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4851581
- Molecule type: Unknown
- Molecular weight: 295.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.85
- LogP: 2.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.92