jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MDM2 to p53 (unknown origin) protein protein interaction
- Assay organism: Homo sapiens
- Target name: Tumour suppressor p53/oncoprotein Mdm2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)Cn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@@H](C(C)C)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5395151
- Molecular weight: 1229.33
- Heavy atoms: 89
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 342.7
- LogP: 1.53
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1NC(=O)Cn2cc(nn2)C[C@H](C(N)=O)NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@@H](C(C)C)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5410760
- Molecular weight: 1229.33
- Heavy atoms: 89
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 342.7
- LogP: 1.53
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against CHO-K1 cells expressing PD-L1/aAPC assessed as inhibition of cell viability at 10 uM incubated for 24 hrs by MTT assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO-K1
- Target name: CHO-K1
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5087877
- Molecule type: Unknown
- Molecular weight: 522.6
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 111.81
- LogP: 5.23
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## 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=C(O)[C@H]1C[C@@H](O)CN1Cc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
- Properties:
- ChEMBL ID: CHEMBL5087916
- Molecule type: Unknown
- Molecular weight: 664.94
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 118.15
- LogP: 6.48
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit cell proliferation in P388/CPT-45 tumor cell line; camptothecin resistant
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc2c3cnc4cc5c(cc4c3c(=O)n(CCCN(C)C)c2cc1OC)OCO5
- Properties:
- ChEMBL ID: CHEMBL187471
- Molecule type: Small molecule
- Molecular weight: 435.48
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 75.05
- LogP: 3.4
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: COc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
- Properties:
- ChEMBL ID: CHEMBL70790
- Molecule type: Small molecule
- Molecular weight: 421.45
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 75.05
- LogP: 3.01
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium knowlesi recombinant His6-tagged GSK-3 expressed in Escherichia coli using GS-1 peptide as substrate after 30 mins by scintillation counting analysis in presence of gamma-33P-ATP
- Assay organism: Plasmodium knowlesi
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccccc1I
- Properties:
- ChEMBL ID: CHEMBL2313821
- Molecule type: Small molecule
- Molecular weight: 530.78
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.79
- LogP: 5.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15500; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1I
- Properties:
- ChEMBL ID: CHEMBL2313844
- Molecule type: Small molecule
- Molecular weight: 530.78
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.79
- LogP: 5.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: LN-18
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)c2c(-c3ccccc3)nsc21
- Properties:
- ChEMBL ID: CHEMBL4203851
- Molecule type: Small molecule
- Molecular weight: 291.33
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.03
- LogP: 3.59
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## 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: Cc1[nH]c2ccccc2c1/C=C/c1ccccc1-c1ccc(/C=C/C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL3793310
- Molecule type: Small molecule
- Molecular weight: 394.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 65.12
- LogP: 5.83
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against plasmin
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)[C@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL265019
- Molecule type: Small molecule
- Molecular weight: 1233.39
- Heavy atoms: 90
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 417.83
- LogP: 2.35
- Rotatable bonds: 30
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13500; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@H](C)N
- Properties:
- ChEMBL ID: CHEMBL269499
- Molecule type: Small molecule
- Molecular weight: 1191.31
- Heavy atoms: 87
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 417.83
- LogP: 1.32
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human BACE1 catalytic domain using QSY7-APPswe-Eu as substrate preincubated for 30 mins followed by substrate addition measured after 1.5 hrs by HTRF assay
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=N)N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)CCC[C@H]2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4127711
- Molecule type: Small molecule
- Molecular weight: 451.91
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.25
- LogP: 2.67
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: Cc1cnc(C(=O)Nc2ccc(F)c([C@]34CCC[C@H]3S(=O)(=O)N(C)C(=N)N4)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4126480
- Molecule type: Small molecule
- Molecular weight: 432.48
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 128.14
- LogP: 1.72
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: fMet-Leu-Phe receptor 1/2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O)C[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2336647
- Molecule type: Small molecule
- Molecular weight: 463.6
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.6
- LogP: 1.6
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.3

## 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: COC(=O)[C@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O)C[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2336648
- Molecule type: Small molecule
- Molecular weight: 463.6
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.6
- LogP: 1.6
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNc2ccc(OS(=O)(=O)c3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2442835
- Molecule type: Small molecule
- Molecular weight: 513.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.77
- LogP: 5.16
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(NCc3ccc(N)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2442836
- Molecule type: Small molecule
- Molecular weight: 498.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 115.56
- LogP: 4.73
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
- Assay organism: Homo sapiens
- Target name: JAK3/JAK1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL221959
- Preferred name: TOFACITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.91
- LogP: 1.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: N#C[C@H]1CCN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
- Properties:
- ChEMBL ID: CHEMBL2325898
- Molecule type: Small molecule
- Molecular weight: 378.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 114.77
- LogP: 1.72
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Escherichia coli WP2 incubated for 48 hrs in presence of S9 fraction by Ames test
- Assay organism: Escherichia coli
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn1)C2
- Properties:
- ChEMBL ID: CHEMBL5286106
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.86
- LogP: 3.5
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.69

## 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: CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc(-c5ccn[nH]5)cc43)ncn1)C2
- Properties:
- ChEMBL ID: CHEMBL5279615
- Molecular weight: 401.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.75
- LogP: 2.95
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of IDO1 protein expression in tumor of C57BL/6 mouse allografted with mouse LLC cells at 200 mg/kg, po qd after 14 days by Western blotting analysis
- Assay organism: Mus musculus
- Assay cell type: LLC
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
- Properties:
- ChEMBL ID: CHEMBL1098875
- Molecule type: Small molecule
- Molecular weight: 266.23
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.96
- LogP: 2.07
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## 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: Cn1cc(C[C@H](N)C(=O)O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL504816
- Preferred name: (L)-1-METHYLTRYPTOPHAN
- Molecule type: Small molecule
- Molecular weight: 218.26
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 68.25
- LogP: 1.13
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 11B1, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)c1cncc(-n2ncc3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL4083708
- Molecule type: Small molecule
- Molecular weight: 253.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.94
- LogP: 2.65
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 535; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: Fc1ccc2c(cnn2-c2cncc(C(F)(F)F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4078791
- Molecule type: Small molecule
- Molecular weight: 281.21
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.71
- LogP: 3.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cncnc3)CCC1CC2)(c1ccccc1)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1921923
- Molecule type: Small molecule
- Molecular weight: 463.65
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.32
- LogP: 3.96
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.61
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.16; units nM; pChEMBL 8.5

## Query Molecule B
- Canonical SMILES: C[C@@](C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)(c1cccs1)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1922057
- Molecule type: Small molecule
- Molecular weight: 506.69
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.57
- LogP: 5.46
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.52
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: O=C1CCc2ccc(OCCCCN3CCc4ccccc4C3)cc2N1
- Properties:
- ChEMBL ID: CHEMBL4094660
- Molecule type: Small molecule
- Molecular weight: 350.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10100; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=C1CCc2ccc(OCCCCN3CCN(c4ccccn4)CC3)cc2N1
- Properties:
- ChEMBL ID: CHEMBL4098050
- Molecule type: Small molecule
- Molecular weight: 380.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 2.95
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.86