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: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCC/C(=C\CCCCCCCC(=O)O)[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL564368
- Molecule type: Small molecule
- Molecular weight: 299.41
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 80.44
- LogP: 4.93
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 630; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human liver SOAT
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(O)CC(=O)OC(CSC2=NC(c3ccccc3)C(c3ccccc3)N2)C1
- Properties:
- ChEMBL ID: CHEMBL5281982
- Molecular weight: 396.51
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70.92
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: c1ccc(C2N=C(SCC3CCCCC3)NC2c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5286247
- Molecular weight: 350.53
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 24.39
- LogP: 5.74
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B in MT4 cells assessed as inhibition of virus-induced cytopathic effect by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)CCCC=C(c1cc(C)c2oc(=O)n(C)c2c1)c1cc(C)c2oc(=O)n(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL256906
- Molecule type: Small molecule
- Molecular weight: 450.49
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 96.58
- LogP: 3.97
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc(C(=CCCCc2ccccc2)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC
- Properties:
- ChEMBL ID: CHEMBL110175
- Molecule type: Small molecule
- Molecular weight: 632.35
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 7.26
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(F)cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL4087740
- Molecule type: Small molecule
- Molecular weight: 543.6
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.62
- LogP: 3.86
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)C(C)C5)cc4OC)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL4091276
- Molecule type: Small molecule
- Molecular weight: 539.64
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.62
- LogP: 4.11
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CSF1R autophosphorylation expressed in HEK293 cells after 1 hr by ELISA
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Macrophage colony-stimulating factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)nc1OCc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1088599
- Molecule type: Small molecule
- Molecular weight: 526.47
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.58
- LogP: 5.31
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: Nc1ncc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)nc1NCc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1088598
- Molecule type: Small molecule
- Molecular weight: 525.48
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.38
- LogP: 5.35
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal His-tagged/N-terminal GST-tagged recombinant human HDAC4 (627 to 1084 residues) expressed in Baculovirus infected insect cells using Boc-Lys(TFa)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubation for 90 mins measured after 15 mins by microplate reader based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3110004
- Molecule type: Small molecule
- Molecular weight: 514.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.14
- LogP: 5.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1770; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(CONC(=O)c2ccc3ccccc3n2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL4459795
- Molecule type: Unknown
- Molecular weight: 363.37
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.55
- LogP: 2.62
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Dyrk1 autophosphorylation
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL469346
- Molecule type: Small molecule
- Molecular weight: 367.62
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 4.11
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL14762
- Preferred name: SELICICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc1O)-c1cccc3c1C(C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL54454
- Molecule type: Small molecule
- Molecular weight: 265.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.45
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## 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 ED50; comment Not Active
- type ED50; comment Not Active
- type ED50; comment Not Active
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cc1O)CC1c3c(cccc3-2)CCN1C
- Properties:
- ChEMBL ID: CHEMBL52144
- Molecule type: Small molecule
- Molecular weight: 265.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.45
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Cyclin-dependent kinase 1/cyclin B1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2ccc[nH]2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
- Properties:
- ChEMBL ID: CHEMBL1923094
- Molecule type: Small molecule
- Molecular weight: 356.34
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 166.23
- LogP: -0.51
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.42

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: N#Cc1c(-c2ccc(Br)cc2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
- Properties:
- ChEMBL ID: CHEMBL1923092
- Molecule type: Small molecule
- Molecular weight: 446.26
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 150.44
- LogP: 0.93
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
- Assay cell type: CV-1
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)OC(Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL307728
- Molecule type: Small molecule
- Molecular weight: 518.41
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.68
- LogP: 5.77
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: CC(C)OC(Cc1ccc(OCCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL262981
- Molecule type: Small molecule
- Molecular weight: 414.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.68
- LogP: 3.92
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonizing activity of CCK8 induced amylase secretion from rat pancreatic acini
- Assay organism: Rattus norvegicus
- Target name: Cholecystokinin receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)N2C1=O
- Properties:
- ChEMBL ID: CHEMBL382953
- Molecule type: Small molecule
- Molecular weight: 717.83
- Heavy atoms: 53
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 191.51
- LogP: 3.68
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)N2C1=O
- Properties:
- ChEMBL ID: CHEMBL198902
- Molecule type: Small molecule
- Molecular weight: 717.83
- Heavy atoms: 53
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 191.51
- LogP: 3.68
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: [3H]-AEA Cellular Uptake: Screening for AEA cellular uptake inhibition was performed in a semi-automated procedure: Pipetting and washing steps were performed by a Biomek3000 laboratory workstation. First, required amounts of U937 cells were centrifuged at 100×g for 5 min and resuspended in RPMI (37° C.) to a final concentration of 2×106 cells/mL. Then, 250 μL of cell suspension (0.5×106 cells per sample) were transferred into AquaSil silanized glass vials (Chromacol 1.1-MTV) in 96-well format. After addition of 5 μL vehicle (DMSO) or compounds the cells were incubated at 37° C. for 15 min. As positive controls OMDM-2 and UCM707 were used at 10 μM in each run. The ETI-T compounds were measured at up to 7 concentrations in triplicates from 100 pM-100 μM. After pre-incubation, a mixture of 0.5 nM[ethanolamine-1-3H]-AEA, (60 Ci/mmol) and 99.5 nM of cold AEA (final 100 nM) was added and samples were incubated at 37° C. for another 15 min. The reaction was stopped by rapid filtration over UniFilter-96 GF/C filters (PerkinElmer) pre-soaked with PBS 0.25% BSA. Cells were washed three times with 100 μL ice-cold PBS buffer containing 1% fatty acid free BSA. After drying, 45 μL MicroScint 20 scintillation cocktail (PerkinElmer, Waltham, Mass., US) was added to the wells and the plate was sealed. Radioactivity was measured by liquid scintillation counting on a PerkinElmer Wallac Trilux MicroBeta 1450 during 2 min. Non-specific binding of [3H]AEA (100 nM) to the glass vials was never higher than 10%. IC50 values were calculated by GraphPad® by non-linear regression using the built-in log(inhibitor) vs. response-variable slope (four parameters) function.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(/N=C2\S/C(=C\c3ccc(O)c(Cl)c3)C(=O)N2c2ccc(C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5816676
- Molecular weight: 434.95
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.9
- LogP: 6.47
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1147; units nM; pChEMBL 5.94; comment 782650

## Query Molecule B
- Canonical SMILES: Cc1ccsc1/C=C1\S/C(=N\c2ccccc2)N(C(C)C)C1=O
- Properties:
- ChEMBL ID: CHEMBL5951268
- Molecular weight: 342.49
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.67
- LogP: 5.07
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human CYP3A4 using dibenzylfluorescein as substrate
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL1093125
- Molecule type: Small molecule
- Molecular weight: 552.53
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.78
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.27

## 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: O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1093791
- Molecule type: Small molecule
- Molecular weight: 516.55
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.78
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse L1210 cells allografted in po dosed BDF1 mouse administered 24 hrs post-implantation
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1[C@@H]2Oc3nc(=N)ccn3[C@@H]2O[C@@H]1COC(=O)C12CC3CC(CC(C3)C1)C2.Cl
- Properties:
- ChEMBL ID: CHEMBL3272859
- Molecule type: Small molecule
- Molecular weight: 465.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.73
- LogP: 2.13
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.68

## 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]1[C@@H]2Oc3nc(=N)ccn3[C@@H]2O[C@@H]1COC(=O)C12C=CC(C)(CC1)CC2.Cl
- Properties:
- ChEMBL ID: CHEMBL3272860
- Molecule type: Small molecule
- Molecular weight: 451.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.73
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0