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: Antiplasmodial activity against Trypanosoma cruzi Tulahuen C4 infected in rat L6 cells after 96 hrs by CPRG/Nonidet reagent based photometric analysis
- Assay organism: Trypanosoma cruzi
- Assay cell type: L6
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(c1)C[C@H](C)N=C2C
- Properties:
- ChEMBL ID: CHEMBL4289686
- Molecule type: Small molecule
- Molecular weight: 205.26
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.82
- LogP: 2.15
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.76

## 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: COc1cc(O)c2c(c1)C[C@H](C)N[C@H]2C
- Properties:
- ChEMBL ID: CHEMBL4281811
- Molecule type: Small molecule
- Molecular weight: 207.27
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNKS/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by TCF-luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Tankyrase 1/2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCCc2c1nc(N1CCC3(CC1)CN(CCO)c1cc(F)cc(F)c13)[nH]c2=O
- Properties:
- ChEMBL ID: CHEMBL4518341
- Molecule type: Unknown
- Molecular weight: 431.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.7
- LogP: 1.78
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.7; units nM; pChEMBL 8.57

## Query Molecule B
- Canonical SMILES: CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(N4CCOCC4)cc(F)c13)[nH]c2=O
- Properties:
- ChEMBL ID: CHEMBL4446044
- Molecule type: Unknown
- Molecular weight: 482.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85.01
- LogP: 1.64
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 10
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi IRHOD/VO/2008/SN3 epimastigotes infected in african green monkey Vero cells incubated for 72 hrs
- Assay organism: Trypanosoma cruzi
- Assay cell type: Vero
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: c1ccc2c(NCCc3c[nH]cn3)nnc(NCCc3c[nH]cn3)c2c1
- Properties:
- ChEMBL ID: CHEMBL2179267
- Molecule type: Small molecule
- Molecular weight: 348.41
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.2
- LogP: 2.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110
- Preferred name: BENZNIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.06
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Prolyl 4-hydroxylase subunit alpha-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(-c2ccc(C(=O)O)cn2)nc1
- Properties:
- ChEMBL ID: CHEMBL332005
- Molecule type: Small molecule
- Molecular weight: 244.21
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 100.38
- LogP: 1.54
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(C(=O)O)nc1
- Properties:
- ChEMBL ID: CHEMBL88972
- Preferred name: PYRIDINE-2,5-DICARBOXYLIC ACID
- Molecule type: Small molecule
- Molecular weight: 167.12
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 87.49
- LogP: 0.48
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo antitumor efficacy in human PC3 cells xenografted athymic nude mouse assessed as inhibition of tumor growth at 50 mg/kg, ip for 21 days relative to vehicle treated control
- 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: Cc1c(S(N)(=O)=O)cc2c(c1C)OC(C)(CCCC(C)C)CC2
- Properties:
- ChEMBL ID: CHEMBL3414686
- Molecule type: Small molecule
- Molecular weight: 339.5
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.39
- LogP: 3.86
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.89

## 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: Cc1c(O)cc2c(c1C)O[C@](C)(CCCC(C)C)CC2
- Properties:
- ChEMBL ID: CHEMBL3414669
- Molecule type: Small molecule
- Molecular weight: 276.42
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 4.92
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Echinochloa frumentacea
- Target type: ORGANISM
- Target organism: Echinochloa frumentacea

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@@H]2[C@@H]3[C@](C)(CCC[C@@]3(C)O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL446602
- Preferred name: ARBUSCULIN A
- Molecule type: Small molecule
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.44
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.53

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active
- type Activity; comment Active
- type Activity; comment Active
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: C[C@]12CCC[C@@](C)(O)[C@@H]1[C@H]1OC(=O)C(CO)=C1CC2
- Properties:
- ChEMBL ID: CHEMBL478776
- Preferred name: ARBUSCLIN D
- Molecule type: Small molecule
- Molecular weight: 266.34
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the Opioid receptor kappa 1 affinity using guinea pig brain membranes.
- Assay organism: Cavia porcellus
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL56651
- Molecule type: Small molecule
- Molecular weight: 329.27
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 3.48
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53.2; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL56653
- Molecule type: Small molecule
- Molecular weight: 357.33
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.11
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SGC7901 cells after 6 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: SGC-7901
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C=O)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C(C)=C/[C@@H](C)CC)[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL4160097
- Molecule type: Small molecule
- Molecular weight: 412.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 4.04
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: C=C(/C=N/O)[C@]1(OC)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C(C)=C/[C@@H](C)CC)[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL4171739
- Molecule type: Small molecule
- Molecular weight: 441.57
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.19
- LogP: 4.96
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Protein cereblon/STAT1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
- Properties:
- ChEMBL ID: CHEMBL4575382
- Molecule type: Unknown
- Molecular weight: 835.8
- Heavy atoms: 59
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 244.33
- LogP: 2.76
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.1

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1C(=O)CCC(N2Cc3c(C#CCCCCCC(=O)N4CC[C@H]5CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)c5cc6cc(C(F)(F)P(=O)(O)O)ccc6[nH]5)C4)cccc3C2=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL4532980
- Molecule type: Unknown
- Molecular weight: 1172.19
- Heavy atoms: 84
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 302.02
- LogP: 4.85
- Rotatable bonds: 19
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL25554
- Molecule type: Small molecule
- Molecular weight: 345.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.18
- LogP: 2.51
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.74

## 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; relation =; value 6.04; units %; text Not Active

## Query Molecule B
- Canonical SMILES: O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL297302
- Preferred name: BENPERIDOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 381.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.1
- LogP: 3.77
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to STAT3 in human SKOV3 cells by SPR assay
- Assay organism: Homo sapiens
- Target name: Signal transducer and activator of transcription 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)=C/C(=N/O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4445234
- Molecule type: Unknown
- Molecular weight: 479.46
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.79
- LogP: 4.8
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 640; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)=C/C(=N/O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4462450
- Molecule type: Unknown
- Molecular weight: 479.46
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.79
- LogP: 4.8
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit RT activity in human PBMCs 6 days post-infection with pediatric clinical isolate HIV-1RoJo
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)CNC(=O)c1ccccc1SC(=O)NCC[n+]1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL424198
- Molecule type: Small molecule
- Molecular weight: 439.34
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 105.17
- LogP: -2.3
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: NC(=O)CCNC(=O)c1ccccc1SC(=O)NCC[n+]1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL166021
- Molecule type: Small molecule
- Molecular weight: 453.36
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 105.17
- LogP: -1.91
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase CLK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4ccccn4)c3c2)c1
- Properties:
- ChEMBL ID: CHEMBL5565578
- Molecular weight: 395.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.56
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39.8; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C#Cc4cccc(F)c4)c3c2)c1
- Properties:
- ChEMBL ID: CHEMBL5565284
- Molecular weight: 428.51
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.82
- LogP: 4.92
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PRKAB1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: 5'-AMP-activated protein kinase subunit beta-1
- 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 = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3856.39; units nM; pChEMBL 5.41

## 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: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human PSN1 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: PSN1
- Target name: PSN1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL515416
- Molecule type: Small molecule
- Molecular weight: 358.83
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.03
- LogP: 2.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.52

## 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 IC50; relation =; value 2773.64; units nM; pChEMBL 5.56

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL2144069
- Molecule type: Small molecule
- Molecular weight: 451.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.81
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.56