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: Cell cycle arrest in human H460 cells assessed as increase in percentage of cells in sub-G1 phase at 5 to 50 uM after 48 hrs using propidium iodide staining by FACS
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Nc2nc3ccc(C4=NCCN4)cc3s2)n1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL514608
- Molecule type: Small molecule
- Molecular weight: 382.32
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 62.2
- LogP: 3.94
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.72

## 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: Cc1cccc(Nc2nc3ccc(C(=N)NC(C)C)cc3s2)n1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL514148
- Molecule type: Small molecule
- Molecular weight: 398.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 73.69
- LogP: 4.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human J82 cells after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: J82
- Target name: J82
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c3c([nH]c2c1)[C@@H]1CCCCN1CC3
- Properties:
- ChEMBL ID: CHEMBL93136
- Preferred name: DESBROMOARBORESCIDINE A
- Molecule type: Small molecule
- Molecular weight: 226.32
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 3.25
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90200; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: COC(=O)N1CCc2c3n(c4ccccc24)[C@@H](O)CCC[C@@H]31
- Properties:
- ChEMBL ID: CHEMBL558358
- Molecule type: Small molecule
- Molecular weight: 300.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.7
- LogP: 2.98
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human Nav1.7 expressed in HEK293 cells assessed as increase in calcium flux by FLIPR dye based FLIPR TETRA method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2)N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4647444
- Molecule type: Unknown
- Molecular weight: 396.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.33
- LogP: 4.86
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.5

## 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: O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C(=O)N1c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4648953
- Molecule type: Unknown
- Molecular weight: 479.43
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 56.41
- LogP: 5.81
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human His-tagged EP300 expressed in bacterial expression system by isothermal titration calorimetry
- Assay organism: Homo sapiens
- Target name: Histone acetyltransferase p300
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3753333
- Molecule type: Small molecule
- Molecular weight: 430.55
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.32
- LogP: 4.43
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3622373
- Molecule type: Small molecule
- Molecular weight: 509.05
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.55
- LogP: 5.48
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL59
- Preferred name: DOPAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 153.18
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 0.6
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## 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: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](I)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
- Properties:
- ChEMBL ID: CHEMBL4290783
- Molecule type: Small molecule
- Molecular weight: 598.52
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells assessed as cell death measured after 72 hrs by resazurin dye based assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: OCc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
- Properties:
- ChEMBL ID: CHEMBL4871182
- Molecule type: Unknown
- Molecular weight: 387.37
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.48
- LogP: 3.89
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16100; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: Fc1cc2[nH]ncc2c2c3c(c(-c4c[nH]nc4C(F)(F)F)nc12)CCCC3
- Properties:
- ChEMBL ID: CHEMBL4856733
- Molecule type: Unknown
- Molecular weight: 375.33
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.25
- LogP: 4.54
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Target name: UDP-glucuronosyltransferase 1A10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3527601
- Molecule type: Small molecule
- Molecular weight: 464.51
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 156.91
- LogP: 0.5
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.37

## 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: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1417173
- Molecule type: Small molecule
- Molecular weight: 464.51
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 156.91
- LogP: 0.5
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BMP4-induced BMP receptor in mouse C2C12 cells after 30 mins by luciferase reporter gene assay
- Assay organism: Mus musculus
- Assay cell type: C2C12
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3341787
- Molecule type: Small molecule
- Molecular weight: 405.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 55.85
- LogP: 3.85
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cc(-c3cccc(O)c3)cnc2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1230714
- Molecule type: Small molecule
- Molecular weight: 352.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.83
- LogP: 3.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Plasmodium falciparum FabH at below 100 uM
- Assay organism: Plasmodium falciparum
- Target name: Beta-ketoacyl-ACP-synthase III
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL462376
- Molecule type: Small molecule
- Molecular weight: 307.33
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.7
- LogP: 1.89
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.75

## 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: Cc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL462375
- Molecule type: Small molecule
- Molecular weight: 264.3
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 2.24
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human renin
- Assay organism: Homo sapiens
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1nccs1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL5281613
- Molecular weight: 705.99
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 152.17
- LogP: 2.83
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- 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; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: COc1ccc(C[C@@H](CC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)CC(CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5275558
- Molecular weight: 654.89
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 167.63
- LogP: 4.7
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HGC-27 cells assessed as reduction in cell viability by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HGC-27
- Target name: HGC-27
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(/C=C/c2nccc3ccccc23)cc1F
- Properties:
- ChEMBL ID: CHEMBL5425271
- Molecular weight: 267.28
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.89
- LogP: 4.68
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: Fc1ccc(/C=C/c2nccc3ccccc23)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5410932
- Molecular weight: 267.28
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.89
- LogP: 4.68
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A431 cells over expressing EGFR assessed as reduction in cell viability after 72 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)/C=C/C(=O)Nc1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4284832
- Molecule type: Small molecule
- Molecular weight: 609.07
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 76.14
- LogP: 9.72
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL4286733
- Molecule type: Small molecule
- Molecular weight: 596.03
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.17
- LogP: 8.85
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)N2)c1
- Properties:
- ChEMBL ID: CHEMBL4095693
- Molecule type: Small molecule
- Molecular weight: 518.8
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.48
- LogP: 4.38
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3780; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(c1ccc(Cl)cc1)=N2
- Properties:
- ChEMBL ID: CHEMBL1341270
- Molecule type: Small molecule
- Molecular weight: 440.73
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.39
- LogP: 2.74
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: O=C(Oc1cncc(Cl)c1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL468553
- Molecule type: Small molecule
- Molecular weight: 239.68
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.19
- LogP: 3.02
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5267356
- Molecular weight: 630.78
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 161.16
- LogP: 3.15
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in Freestyle293F cells measured after 3 hrs dextran/charcoal based method
- Assay organism: Homo sapiens
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL4068946
- Molecule type: Small molecule
- Molecular weight: 250.73
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.26
- LogP: 2.56
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.52; units nM; pChEMBL 9.28

## Query Molecule B
- Canonical SMILES: Cc1c(N2CC[C@](C)(O)[C@@H]2C)ccc(C#N)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4060271
- Molecule type: Small molecule
- Molecular weight: 264.76
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.26
- LogP: 2.87
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 9.31