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 against human MCF10A cells at => IC50 of wound healing assay after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C(C)(C)O[C@H]2CC[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3113308
- Molecule type: Small molecule
- Molecular weight: 625.85
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.13
- LogP: 7.79
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.14

## 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=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](OC(=O)c3cccc([N+](=O)[O-])c3)C(C)(C)O[C@H]2CC[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3113312
- Molecule type: Small molecule
- Molecular weight: 625.85
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.13
- LogP: 7.79
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human HT-29 cells at 10 uM by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3621582
- Molecule type: Small molecule
- Molecular weight: 410.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.14
- LogP: 6.74
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.38

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: C#CCn1c(-c2ccc(OC)c(OC3CCCC3)c2)nc(-c2ccccc2)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3621586
- Molecule type: Small molecule
- Molecular weight: 448.57
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.28
- LogP: 6.85
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human NCI/ADR-RES cells assessed as growth inhibition at 10 uM relative to control
- Assay organism: Homo sapiens
- Assay cell type: NCI/ADR-RES
- Target name: NCI/ADR-RES
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C(/c1ccccc1)c1ccc(OCC(O)CN2CCCCC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4790782
- Molecule type: Unknown
- Molecular weight: 427.59
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 5.89
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.46

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CCNCC(O)COc1ccc(/C(=C(\C)c2ccccc2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4797773
- Molecule type: Unknown
- Molecular weight: 399.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 5.18
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL60 cells assessed as reduction in cell viability after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cn(C3=CC(=O)c4ccccc4C3=O)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2022336
- Molecule type: Small molecule
- Molecular weight: 331.33
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 2.87
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14300; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: O=C1C=C(n2cc(-c3ccccc3)nn2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2022335
- Molecule type: Small molecule
- Molecular weight: 301.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.85
- LogP: 2.87
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: TDI
- Label type: binary
- Binary semantics: activity
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(C[S+]([O-])c3ccccc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5400421
- Molecular weight: 499.62
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.89
- LogP: 5.27
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- 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 TDI; comment Active
- type TDI; comment Active

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN1CCSCC1
- Properties:
- ChEMBL ID: CHEMBL381778
- Molecule type: Small molecule
- Molecular weight: 655.71
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 64.17
- LogP: 6.02
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1.26; units nM; pChEMBL 8.9

## Query Molecule B
- Canonical SMILES: C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL262989
- Molecule type: Small molecule
- Molecular weight: 617.59
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.82
- LogP: 6.56
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Candida albicans at 1.25 to 10 ug/disc after 1 to 2 days by disc diffusion method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC1=C\[C@H]2[C@@H]3[C@@H](O)[C@H](O)[C@H](O)C(=O)[C@@H]3C=C[C@@H]2/C(C)=C/C=C/C=C/[C@@H](C)CNC(=O)CC(=O)\C=C\1
- Properties:
- ChEMBL ID: CHEMBL3764993
- Molecule type: Small molecule
- Molecular weight: 481.59
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 123.93
- LogP: 1.97
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.31

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1=C\C=C\[C@H]2[C@H](O)[C@@H](C)CN2C(=O)CC(=O)/C=C/C(C)=C/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C=C\1
- Properties:
- ChEMBL ID: CHEMBL3765758
- Molecule type: Small molecule
- Molecular weight: 481.59
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 115.14
- LogP: 2.52
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in CF1 mouse assessed as inhibition of maximal electroshock-induced seizures at 300 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(OC(Cn1ccnc1)c1ccc2ccccc2c1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1093193
- Molecule type: Small molecule
- Molecular weight: 376.84
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 5.29
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.44

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)NCCCC(=O)OC(Cn1ccnc1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL1093192
- Molecule type: Small molecule
- Molecular weight: 423.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.45
- LogP: 4.63
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Swiss albino mouse assessed as relative liver weight at 5 to 300 mg/kg, po administered once and observed for 7 days
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(Cc1ccc(OC(C)CN(C)C)cc1)c(-c1cc(OC)c(OC)c(OC)c1)n2Cc1ccc(OC(C)CN(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4864617
- Molecule type: Unknown
- Molecular weight: 695.9
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 66.79
- LogP: 7.64
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.1

## 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: COc1ccc2c(c1)c(Cc1ccc(OCCN(C)C)cc1)c(-c1cc(OC)c(OC)c(OC)c1)n2Cc1ccc(OCCN(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4873285
- Molecule type: Unknown
- Molecular weight: 667.85
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 66.79
- LogP: 6.86
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CC3Cc4ccccc4C3)cc21
- Properties:
- ChEMBL ID: CHEMBL2322563
- Molecule type: Small molecule
- Molecular weight: 469.63
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 87.38
- LogP: 4.51
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 68; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL2322568
- Molecule type: Small molecule
- Molecular weight: 429.56
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 87.38
- LogP: 4.14
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells assessed as inhibition of cell proliferation after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc(OC)c3c2C(NC(=O)C(F)(F)F)CC3=O)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2010939
- Molecule type: Small molecule
- Molecular weight: 439.39
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 3.69
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1250; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccccc1C(NC(=O)C(F)(F)F)CC2=O
- Properties:
- ChEMBL ID: CHEMBL2013247
- Molecule type: Small molecule
- Molecular weight: 409.36
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.86
- LogP: 3.69
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiobesity activity in mouse 3T3L1 cells assessed as suppression of DIM-stimulated lipid accumulation at 4 uM after 7 days by Oil Red O staining method relative to control
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCOC(=O)/C=C/c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL3597114
- Molecule type: Small molecule
- Molecular weight: 304.43
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.09
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3597115
- Molecule type: Small molecule
- Molecular weight: 304.43
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.09
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
- Properties:
- ChEMBL ID: CHEMBL2204538
- Preferred name: THPP-1
- Molecule type: Small molecule
- Molecular weight: 464.91
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 94.74
- LogP: 3.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.32

## 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 Ki; relation >; value 50000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
- Properties:
- ChEMBL ID: CHEMBL4518342
- Preferred name: THPP-1-NC
- Molecule type: Unknown
- Molecular weight: 493.45
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.33
- LogP: 5.47
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Hydroxyacylglutathione hydrolase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: O=C(O)CNC(=O)C(CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CCC(NCCC(=O)OCCOCCOCCOCCNC(=O)CCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCC(=O)NCCOCCOCCOCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3629115
- Molecule type: Unknown
- Molecular weight: 2033.92
- Heavy atoms: 131
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 33
- TPSA: 622.81
- LogP: 2.97
- Rotatable bonds: 82
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 138; units nM; pChEMBL 6.86

## Query Molecule B
- Canonical SMILES: N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL131578
- Molecule type: Small molecule
- Molecular weight: 476.9
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 199.36
- LogP: 0.27
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: ADP-Glo Assay: Compounds of the present invention were evaluated in an ADP-GLO assay as follows:a) Dilute cpd 1:3 in succession in DMSO by hand for each cpds for 12 ptsb) Add 0.1 μL diluted cpd solution to assay plate, each dose with 2 replicatesc) Centrifuge 1000 RPM for 1 mind) Add 5 μL ACL working solution to 384-well assay plate, centrifuge 1000 RPM for 1 mine) Incubate at 25° C. for 15 minf) Add 5 μL substrate working solution to initiate reactiong) Final ACL reaction concentrations: 3 nM ACL, 15 μM ATP, 3 μM CoA, 300 μM Citrate, 0.01% Brij35, 4 mM DTT, 1% DMSO;h) Reference final conc: 30 uM starting Conc, 3× dilution, 11+0 points. Test cpd conc: 30/100 uM starting Conc, 3× dilution, 11+0 points.i) Incubate at 25° C. for 60 minj) Add 10 μL ADP Glo reagent, centrifuge 1000 RPM for 1 mink) Incubate at 25° C. for 40 minl) Add 20 μL kinase detection reagent, centrifuge 1000 RPM for 1 minm) Incubate at 25° C. for 40 minn) Read on Envision for US LUM as RLU.
- Assay organism: Homo sapiens
- Target name: ATP-citrate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1cc(Cl)cc(Cl)c1O)N1CCC1c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL5955558
- Molecular weight: 376.24
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 3.97
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10250; units nM; pChEMBL 4.99; comment 1223606

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1cc(Cl)cc(Cl)c1O)N1CCC(Cc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL5829266
- Molecular weight: 386.3
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.99