jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity in African green monkey Vero cells at 256 ug/ml incubated for 3 to 18 hrs by XTT assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OCc1cn(CCCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1
- Properties:
- ChEMBL ID: CHEMBL4249311
- Molecule type: Small molecule
- Molecular weight: 794.1
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 132.47
- LogP: 3.52
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.16

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

## Query Molecule B
- Canonical SMILES: CC(CN1c2ccccc2Sc2ccccc21)OC(=O)OC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL4241535
- Molecule type: Small molecule
- Molecular weight: 521.6
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 100.59
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SHP2 in human KYSE520 cells assessed as inhibition of ERK phosphorylation measured after 2 hrs by AlphaScreen assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(N)CCN(c2nnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL4540461
- Molecule type: Unknown
- Molecular weight: 353.26
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.95
- LogP: 2.75
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 620; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: CC1(N)CCN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445214
- Molecule type: Unknown
- Molecular weight: 352.27
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.06
- LogP: 3.35
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A virus H3N2 by cell based assay
- Assay organism: Influenza A virus H3N2
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C#Cc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL2334543
- Molecule type: Small molecule
- Molecular weight: 375.34
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 157.9
- LogP: -2.7
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- 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: O=c1nc(O)c(C#Cc2ccccc2)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2331587
- Molecule type: Small molecule
- Molecular weight: 374.35
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 145.27
- LogP: -1.68
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.39

## 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 CDK9 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL5202522
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.15
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4csc5c(=O)cc(N6CCOCC6)oc45)cc3)nc2n1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5190816
- Molecular weight: 584.7
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 105.73
- LogP: 5.66
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells assessed as cell growth inhibition incubated for 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(O)=C(\C#N)C(=O)Nc1cc(OC(C)C)c(C(=O)Nc2c(F)cccc2Cl)cc1F
- Properties:
- ChEMBL ID: CHEMBL5091721
- Molecule type: Unknown
- Molecular weight: 449.84
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.45
- LogP: 4.95
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2263632
- Preferred name: ASLAN-003
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 356.33
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.45
- LogP: 4.48
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N#Cc1cc(F)cc(-c2cc3ncccc3cn2)c1
- Properties:
- ChEMBL ID: CHEMBL238390
- Molecule type: Small molecule
- Molecular weight: 249.25
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 49.57
- LogP: 3.31
- Rotatable bonds: 1
- 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 = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1590; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2ccc3cccnc3n2)cc1C
- Properties:
- ChEMBL ID: CHEMBL235398
- Molecule type: Small molecule
- Molecular weight: 234.3
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.78
- LogP: 3.91
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human K562 cells assessed as cytoplasmic accumulation at 10 uM incubated upto 120 mins by fluorescence based plate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL178
- Preferred name: DAUNORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 527.53
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 185.84
- LogP: 1.03
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.31

## 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: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for MRCKB kinase domain
- Target name: Serine/threonine-protein kinase MRCK beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL24828
- Preferred name: VANDETANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 475.36
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.74
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
- Properties:
- ChEMBL ID: CHEMBL5416410
- Preferred name: DASATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 506.03
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 138.01
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human JJN-3 cells assessed as inhibition of cell proliferation at 1 uM incubated for 5 days by WST-1 assay
- Assay organism: Homo sapiens
- Assay cell type: JJN-3
- Target name: JJN-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncncc12
- Properties:
- ChEMBL ID: CHEMBL5288779
- Molecular weight: 330.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## 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: N#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1
- Properties:
- ChEMBL ID: CHEMBL4846181
- Molecule type: Unknown
- Molecular weight: 341.33
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.79
- LogP: 3.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- 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: Antimicrobial activity against Aspergillus niger ATCC 13496 at 50 ug/ml
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@@]2(C)C(=O)CCC3(C)C
- Properties:
- ChEMBL ID: CHEMBL1784534
- Preferred name: TALAPEROXIDE B
- Molecule type: Small molecule
- Molecular weight: 296.36
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 2.57
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.55

## 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)O[C@H]1CC[C@]23C[C@@H]1OO[C@]2(C)C(=O)CCC3(C)C
- Properties:
- ChEMBL ID: CHEMBL1784533
- Preferred name: TALAPEROXIDE A
- Molecule type: Small molecule
- Molecular weight: 296.36
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 2.57
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](C[C@@H](CS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
- Properties:
- ChEMBL ID: CHEMBL1683444
- Molecule type: Small molecule
- Molecular weight: 549.45
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.93
- LogP: 3.64
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
- Properties:
- ChEMBL ID: CHEMBL1615186
- Molecule type: Small molecule
- Molecular weight: 563.48
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.93
- LogP: 4.03
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of DNA synthesis in primary rabbit kidney cells assessed as inhibition of [3H]thymidine incorporation into DNA at 100 ug/mL
- Assay organism: Oryctolagus cuniculus
- Assay cell type: kidney
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@H]1[C@@H](O)[C@H](n2cnc(C(N)=O)n2)O[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL3228728
- Molecule type: Small molecule
- Molecular weight: 258.23
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 132.72
- LogP: -2.36
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc(C(N)=O)n1
- Properties:
- ChEMBL ID: CHEMBL3228727
- Molecule type: Small molecule
- Molecular weight: 258.23
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 132.72
- LogP: -2.36
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
- Assay tissue: Cerebral cortex
- Target name: Glutamate receptor ionotropic, NMDA 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL31741
- Molecule type: Small molecule
- Molecular weight: 363.8
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.32
- LogP: 5.35
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
- Properties:
- ChEMBL ID: CHEMBL287327
- Molecule type: Small molecule
- Molecular weight: 380.23
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 90.46
- LogP: 4.13
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against mouse Mitogen-activated protein kinase p38
- Target name: MAP kinase p38
- Target type: PROTEIN FAMILY
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1NCc2nc(Sc3ccc(F)cc3F)c(N3CC4CC3CN4)cc2N1c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL96305
- Molecule type: Small molecule
- Molecular weight: 534.42
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 60.5
- LogP: 5.73
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: CC(C)N1CC2CC1CN2c1cc2c(nc1Sc1ccc(F)cc1F)CNC(=O)N2c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL93650
- Molecule type: Small molecule
- Molecular weight: 576.5
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.71
- LogP: 6.85
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in mouse hepatocyte assessed as 5-(3-(1-Methy1-1H-pyrazol-3-y1)-4-(trifluoromethyl)benzamido)-6-phenylnicotinic acid metabolite formation at 2 uM incubated for 30 mins by LC-MS/MS analysis
- Assay organism: Mus musculus
- Assay cell type: Hepatocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)OCOC(=O)c1cnc(-c2ccccc2)c(NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5399388
- Molecular weight: 538.48
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.41
- LogP: 5.1
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.26

## 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: COC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1cnc(-c2ccccc2)c(NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5415905
- Molecular weight: 679.59
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 133.67
- LogP: 7.14
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1