jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Eukaryotic translation initiation factor 3 subunit J
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

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

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 540.25; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TAK (unknown origin)
- Assay organism: Homo sapiens
- Target name: Nuclear receptor subfamily 2 group C member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL5188433
- Molecular weight: 392.89
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.36
- LogP: 4.12
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL5185000
- Molecular weight: 383.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.15
- LogP: 3.34
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]U-69,593 from human KOR expressed in CHO cells
- 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: Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CCF)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL3596365
- Molecule type: Small molecule
- Molecular weight: 442.92
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.72
- LogP: 3.55
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 397; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL610012
- Molecule type: Small molecule
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 65.82
- LogP: 3.64
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Suppression of pro-IL-1beta expression in LPS-treated human THP-1 cells at 1 to 1000 nM incubated for 30 mins followed by ATP stimulation for 1 hr by ELISA method
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL5436366
- Molecular weight: 487.63
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.5
- LogP: 4
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- 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: CC(C)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1c2c(cc3c1CCC3)CCC2
- Properties:
- ChEMBL ID: CHEMBL5421905
- Molecular weight: 457.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 118.41
- LogP: 3.51
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human K562 cells after 96 hrs by EZ-CyTox cell viability 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=C1\C[C@H]2CNc3c(OC)cccc3C(=O)N2C1
- Properties:
- ChEMBL ID: CHEMBL1922538
- Preferred name: USABAMYCIN B
- Molecule type: Small molecule
- Molecular weight: 258.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 2.28
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.79

## 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: C/C=C1\C[C@H]2CNc3ccccc3C(=O)N2C1
- Properties:
- ChEMBL ID: CHEMBL3233165
- Molecule type: Small molecule
- Molecular weight: 228.29
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 2.27
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as glutathione peroxidase like activity after 3 mins by spectrophotometry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2[se]n1-c1ccc([Se][Se]c2ccc(-n3[se]c4ccccc4c3=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3423428
- Molecule type: Small molecule
- Molecular weight: 704.27
- Heavy atoms: 34
- Hydrogen bond acceptors: 2
- TPSA: 44
- LogP: 1.68
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## 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(C)C(C(=O)NC(C)(C)C)N(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)N(CCc1c[nH]c2ccccc12)C(C(=O)NC(C)(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3423413
- Molecule type: Small molecule
- Molecular weight: 995.04
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 130.4
- LogP: 7.17
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50 ratio
- Label type: binary
- Binary semantics: activity
- Assay description: Transcriptional activation activity against retinoic acid receptor RAR beta; Not active
- Target name: Retinoic acid receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C(=O)c2ccc3cc(C(=O)O)ccc3c2)ccc2c1C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL319127
- Molecule type: Small molecule
- Molecular weight: 416.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 6.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## 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 EC50 ratio; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1c(C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)ccc2cc(C(=O)O)ccc12
- Properties:
- ChEMBL ID: CHEMBL441638
- Molecule type: Small molecule
- Molecular weight: 416.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 6.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC8 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1350; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)NO
- Properties:
- ChEMBL ID: CHEMBL2387320
- Molecule type: Unknown
- Molecular weight: 1305.2
- Heavy atoms: 89
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 37
- TPSA: 612.25
- LogP: -14.26
- Rotatable bonds: 15
- Ring count: 21
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus genotype 1b Con1 infected in human HuH7 cells assessed as inhibition of viral RNA replication after 3 days by RT-PCR analysis relative to GAPDH
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2398065
- Molecule type: Small molecule
- Molecular weight: 514.48
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.01
- LogP: 5.13
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9800; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL2398059
- Molecule type: Small molecule
- Molecular weight: 486.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.01
- LogP: 4.98
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pEC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inverse agonist activity at human recombinant cannabinoid CB1 receptor expressed in HEK cells transfected with CNG assessed as increase in cAMP level measured up to 1 hr by ACTOne membrane potential dye based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)c1cc(O)c(-c2cc(F)cc(F)c2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4764314
- Molecule type: Unknown
- Molecular weight: 326.3
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## 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 pEC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccccc1)c1cc(O)c(-c2ccncc2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4750515
- Molecule type: Unknown
- Molecular weight: 291.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.42
- LogP: 3.39
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 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: Nc1c2c(nc3ccccc13)CCC(C(=O)NCCCc1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL4213301
- Molecule type: Small molecule
- Molecular weight: 359.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.17; units nM; pChEMBL 8.29

## Query Molecule B
- Canonical SMILES: Nc1c2c(nc3cc(Br)ccc13)CCC(C(=O)NCc1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL4213832
- Molecule type: Small molecule
- Molecular weight: 410.32
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 4
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of singlet oxygen generation assessed as decrease in DPBF absorbance at 5 uM followed by 71 W light irradiation for 1 hr by spectrophotometry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC1=C(I)C(C)=[N+]2C1=C(c1cccs1)c1c(C)c(I)c(C)n1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL2417924
- Molecule type: Small molecule
- Molecular weight: 582
- Heavy atoms: 25
- Hydrogen bond acceptors: 1
- TPSA: 7.94
- LogP: 5.96
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.29

## 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: CC1=C(I)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(I)c(C)n1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL2417918
- Molecule type: Small molecule
- Molecular weight: 575.98
- Heavy atoms: 26
- TPSA: 7.94
- LogP: 5.9
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability after 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]12CC[C@@H](OC1=O)c1c2cc(O)c2c1C(=O)c1oc(CO)cc1C2=O
- Properties:
- ChEMBL ID: CHEMBL4754180
- Molecule type: Unknown
- Molecular weight: 354.31
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.04
- LogP: 1.9
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4800; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: Cc1cc2c(o1)C(=O)c1cc3c(c(O)c1C2=O)C(=O)CCCC3(C)C
- Properties:
- ChEMBL ID: CHEMBL4793046
- Molecule type: Unknown
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.58
- LogP: 3.71
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD2 (217 to 447 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
- Assay organism: Homo sapiens
- Target name: Transcriptional enhancer factor TEF-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CN1CC2CCCC(Nc3ccc(C(F)(F)F)cc3)C2C1
- Properties:
- ChEMBL ID: CHEMBL5432514
- Molecular weight: 309.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 39.06
- LogP: 3.7
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.85

## 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: N#CN1Cc2cccc(Nc3cccc(C(F)(F)F)c3)c2C1
- Properties:
- ChEMBL ID: CHEMBL5394226
- Molecular weight: 303.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 39.06
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Dihydroorotate dehydrogenase (quinone), mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2nc(C(=O)NCC3CCCO3)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL442030
- Molecule type: Small molecule
- Molecular weight: 517.59
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.79
- LogP: 3.28
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 331; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: COc1ccc2cc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)ccc2c1.NCCO
- Properties:
- ChEMBL ID: CHEMBL3925700
- Molecule type: Small molecule
- Molecular weight: 401.42
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 158.5
- LogP: 0.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AbsAC50
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1c(C(=O)Nc2nc3ccccc3s2)sc2nc(-c3cccs3)ccc12
- Properties:
- ChEMBL ID: CHEMBL1387110
- Molecule type: Small molecule
- Molecular weight: 408.53
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 80.9
- LogP: 5.47
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## 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 AbsAC50; relation =; value 7.57; units uM; comment active

## Query Molecule B
- Canonical SMILES: Cc1cccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)n1
- Properties:
- ChEMBL ID: CHEMBL1536910
- Molecule type: Small molecule
- Molecular weight: 299.36
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 78.27
- LogP: 3.67
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0